diff --git a/api/c/tests/unit/tests/formats.cpp b/api/c/tests/unit/tests/formats.cpp
index 8be94e317c..c93aa470fc 100644
--- a/api/c/tests/unit/tests/formats.cpp
+++ b/api/c/tests/unit/tests/formats.cpp
@@ -55,7 +55,7 @@ TEST_F(IndigoApiFormatsTest, molecule)
         // 2
         obj = indigoLoadStructureFromString(mStr.c_str(), "");
         EXPECT_STREQ(expected.c_str(), indigoSmiles(obj));
-        EXPECT_STREQ("*C1C=CC=CC=1 |$A;;;;;;$|", indigoCanonicalSmiles(obj));
+        EXPECT_STREQ("*C1C=CC=CC=1", indigoCanonicalSmiles(obj));
         EXPECT_EQ(7, indigoCountAtoms(obj));
         EXPECT_EQ(7, indigoCountBonds(obj));
 
diff --git a/api/tests/integration/ref/arom/elements.py.out b/api/tests/integration/ref/arom/elements.py.out
index cccaffee0d..ed850350e8 100644
--- a/api/tests/integration/ref/arom/elements.py.out
+++ b/api/tests/integration/ref/arom/elements.py.out
@@ -51,8 +51,8 @@ B1=CC=CN=N1
 B1=NC=CO1
 [b]1[n]cco1
 17
-CC1[B]C(C)(C)C(C)=C(C)C=1CC1=BC(C)=C(C)C(C)=C1C |^1:2|
-CC1[B]C(C)(C)C(C)=C(C)C=1Cc1[b]c(C)c(C)c(C)c1C |^1:2|
+CC1[B]C(C)(C)C(C)=C(C)C=1CC1=BC(C)=C(C)C(C)=C1C
+CC1[B]C(C)(C)C(C)=C(C)C=1Cc1[b]c(C)c(C)c(C)c1C
 18
 CC1=BC(CC2B=C(C)C(C)=C(C)C=2C)=C(C)C(C)=C1C
 Cc1[b]c(Cc2[b]c(C)c(C)c(C)c2C)c(C)c(C)c1C
@@ -403,14 +403,14 @@ CCc1c(CC)c:[Si](CC):c([Si])c1CC
 CC1C=C[Si](O)=C(C)C=1C
 Cc1cc:[Si](O):c(C)c1C
 13
-C1=NC=[Si]C2=CC=CC=C21 |^1:3|
-c1[n]c:[Si]:c2ccccc21 |^1:3|
+C1=NC=[Si]C2=CC=CC=C21
+c1[n]c:[Si]:c2ccccc21
 14
 CC1C=C[Si](OCC)=C(OCC)C=1OCC
 Cc1cc:[Si](OCC):c(OCC)c1OCC
 15
-CC(C)(CC(C)(CN1C=[Si]C=[Si]1)C1C=CC(F)=CC=1)C1C=CC(F)=CC=1 |^1:9,11|
-CC(C)(CC(C)(C[n]1c:[Si]:c:[Si]:1)c1ccc(F)cc1)c1ccc(F)cc1 |^1:9,11|
+CC(C)(CC(C)(CN1C=[Si]C=[Si]1)C1C=CC(F)=CC=1)C1C=CC(F)=CC=1
+CC(C)(CC(C)(C[n]1c:[Si]:c:[Si]:1)c1ccc(F)cc1)c1ccc(F)cc1
 16
 CC1C=C[Si](Cl)=C(C)C=1C
 Cc1cc:[Si](Cl):c(C)c1C
@@ -424,8 +424,8 @@ C[Si]1:ccccc:1Cl
 CC1=C2C(OC=C1C)=[Si](CC)C(CC)=C2C
 Cc1c2c(occ1C):[Si](CC):c(CC)c2C
 20
-CC1=[Si]ON=C1C(=O)NC1C=CC(=CC=1)C(F)(F)F |^1:2|
-Cc1:[Si]:o[n]c1C(=O)Nc1ccc(cc1)C(F)(F)F |^1:2|
+CC1=[Si]ON=C1C(=O)NC1C=CC(=CC=1)C(F)(F)F
+Cc1:[Si]:o[n]c1C(=O)Nc1ccc(cc1)C(F)(F)F
 21
 CCCNC1C=C[Si](Cl)=C(Cl)C=1Cl
 CCCNc1cc:[Si](Cl):c(Cl)c1Cl
@@ -436,14 +436,14 @@ C[Si]1:[n]c(C)cc:[Si]:1-c1cccc2ccc3cc4ccccc4cc3c21
 CCOC1C(OCC)=[Si](C=CC=1C1C=CC=CC=1)OCC
 CCOc1c(OCC)c(cc:[Si]:1OCC)-c1ccccc1
 24
-C1C=CC=C2N[Si]=NC2=1 |^1:6|
-c1cccc2[nH]:[Si]:[n]c21 |^1:6|
+C1C=CC=C2N[Si]=NC2=1
+c1cccc2[nH]:[Si]:[n]c21
 25
-[Cl-].C1=C[Si]=[NH+]C2=CC=CC=C21 |^1:3|
-[Cl-].c1cccc2[nH+]:[Si]:ccc21 |^1:7|
+[Cl-].C1=C[Si]=[NH+]C2=CC=CC=C21
+[Cl-].c1cccc2[nH+]:[Si]:ccc21
 26
-C1=C[Si]=NC2=CC=CC=C21 |^1:2|
-c1cccc2[n]:[Si]:ccc21 |^1:6|
+C1=C[Si]=NC2=CC=CC=C21
+c1cccc2[n]:[Si]:ccc21
 27
 CC1=C2C(OC=C1C)=[Si](C)C(C)=C2C
 Cc1c(C)c2c(occ(C)c2C):[Si]:1C
@@ -673,11 +673,11 @@ Cc1c[asH]cc1C
 CC(C)(C)N1P2N3N(C)P(N([As]3Cl)C(C)(C)C)N(N2C)[As]1Cl
 CC(C)(C)[n]1[p]2[n]3[n](C)[p]([n]([as]3Cl)C(C)(C)C)[n]([n]2C)[as]1Cl
 12
-CC1=C[As]C=C1C |^1:3|
-CC1=C[As]C=C1C |^1:3|
+CC1=C[As]C=C1C
+CC1=C[As]C=C1C
 13
-C1=CC=C[As]1 |^1:4|
-C1=CC=C[As]1 |^1:4|
+C1=CC=C[As]1
+C1=CC=C[As]1
 14
 C[As]1C2=CC=CC=C2C=C1[Si](C)(C)C
 C[as]1c2ccccc2cc1[Si](C)(C)C
@@ -697,8 +697,8 @@ CC(C)(C)c1cc(cc2c1o[as](O[as]1oc3c(cc(cc3c3cc(cc(c3o1)C(C)(C)C)C(C)(C)C)C(C)(C)C
 C1=CC=[As]C2=CC=CC=C21
 c1cccc2[as]cccc21
 20
-[Sm].[Sm].CC1=C[AsH]C=C1C.CC1=C[As]C=C1C.CC1[C-](C)C(C)=C(C)C=1C.CC1[C-](C)C(C)=C(C)C=1C.CC1[C-](C)C(C)=C(C)C=1C.C[C-]1[C-](C)[C-](C)[C-](C)[C-]1C |^1:12|
-[Sm].[Sm].CC1=C[As]C=C1C.Cc1c[asH]cc1C.Cc1[c-](C)c(C)c(C)c1C.Cc1[c-](C)c(C)c(C)c1C.Cc1[c-](C)c(C)c(C)c1C.C[c-]1[c-](C)[c-](C)[c-](C)[c-]1C |^1:5|
+[Sm].[Sm].CC1=C[AsH]C=C1C.CC1=C[As]C=C1C.CC1[C-](C)C(C)=C(C)C=1C.CC1[C-](C)C(C)=C(C)C=1C.CC1[C-](C)C(C)=C(C)C=1C.C[C-]1[C-](C)[C-](C)[C-](C)[C-]1C
+[Sm].[Sm].CC1=C[As]C=C1C.Cc1c[asH]cc1C.Cc1[c-](C)c(C)c(C)c1C.Cc1[c-](C)c(C)c(C)c1C.Cc1[c-](C)c(C)c(C)c1C.C[c-]1[c-](C)[c-](C)[c-](C)[c-]1C
 21
 CC1=C(C)C(C)=C(C)[As]1C1C=CC=CC=1
 Cc1c(C)c(C)c(C)[as]1-c1ccccc1
@@ -712,17 +712,17 @@ Cl[as]1[n]c(c([n]1)-c1c[s]cc1)-c1c[s]cc1
 C1=CC=[As]N1
 c1cc[as][nH]1
 25
-C1=C[As]C2=CC=CC=C21 |^1:2|
-c1cccc2[As]C=Cc21 |^1:5|
+C1=C[As]C2=CC=CC=C21
+c1cccc2[As]C=Cc21
 26
-[Cl-].[Cl-].[Cl-].[Zr].[Zr].[Zr].CC1=[As][As]C(C)=C1C.CC1=[As][As]C(C)=C1C.CC1=[As][As]C(C)=C1C |^1:9,17,25|
-[Cl-].[Cl-].[Cl-].[Zr].[Zr].[Zr].CC1=[As][As]C(C)=C1C.CC1=[As][As]C(C)=C1C.CC1=[As][As]C(C)=C1C |^1:9,17,25|
+[Cl-].[Cl-].[Cl-].[Zr].[Zr].[Zr].CC1=[As][As]C(C)=C1C.CC1=[As][As]C(C)=C1C.CC1=[As][As]C(C)=C1C
+[Cl-].[Cl-].[Cl-].[Zr].[Zr].[Zr].CC1=[As][As]C(C)=C1C.CC1=[As][As]C(C)=C1C.CC1=[As][As]C(C)=C1C
 27
-CC1C(C)=[As][As]C=1C |^1:5|
-CC1C(C)=[As][As]C=1C |^1:5|
+CC1C(C)=[As][As]C=1C
+CC1C(C)=[As][As]C=1C
 28
-C1=CC=[As][As]1 |^1:4|
-C1=CC=[As][As]1 |^1:4|
+C1=CC=[As][As]1
+C1=CC=[As][As]1
 29
 C1=CC=[As]P1
 c1cc[as][pH]1
diff --git a/api/tests/integration/ref/basic/attachment_points.py.out b/api/tests/integration/ref/basic/attachment_points.py.out
index b53ef070c9..9d2fce8300 100644
--- a/api/tests/integration/ref/basic/attachment_points.py.out
+++ b/api/tests/integration/ref/basic/attachment_points.py.out
@@ -1,10 +1,10 @@
 scaffold: CC1C(O)=CC(C(C)C=1)C
 full scaffold: C%91C1C(O%92)=C%93C(C(C%94%95)C%96=1)C%97%98.[*:1]%94%97.[*:2]%95.[*:3]%98.[*:4]%93.[*:5]%91%92.[*:6]%96 |$;;;;;;;;;;_R1;_R2;_R3;_R4;_R5;_R6$|
 Molecule: CC1C(O)=CC2C(CC3C(C2)CCCC3)C=1 |ha:0,1,2,3,4,5,6,7,10,15,hb:0,1,2,3,4,5,6,10,16,17|
-  decomposed molecule: CC1=CC(C%91)C(C%92)C=C1O.[*:1]%91%92 |$;;;;;;;;;;_R1$,RG:_R1={C1CCCC%91C%921.[*:2]%91.[*:1]%92 |$;;;;;;_AP2;_AP1$|}|
+  decomposed molecule: CC1C(O)=CC(C(C%91)C=1)C%92.[*:1]%91%92 |$;;;;;;;;;;_R1$,RG:_R1={C1%91C%92CCCC1.[*:1]%91.[*:2]%92 |$;;;;;;_AP1;_AP2$|}|
   mapped scaffold: CC1=CC(C)C(C)C=C1O
     RGROUP #1
-      fragment #0: C1CCCC%91C%921.[*:2]%91.[*:1]%92 |$;;;;;;_AP2;_AP1$|
+      fragment #0: C1%91C%92CCCC1.[*:1]%91.[*:2]%92 |$;;;;;;_AP1;_AP2$|
          Number of attachment points: 2
            Index: 0. Order 1
            Index: 5. Order 2
@@ -37,7 +37,7 @@ IC1CCCCC1I
 M  END
 
 Molecule: CC1C(O)=C(C)C(CF)C(CO)C=1 |ha:0,1,2,3,4,6,7,9,10,12,hb:0,1,2,3,5,6,8,9,11,12|
-  decomposed molecule: CC1=CC(C%91)C(C%92)C%93=C1O.[*:4]%93.[*:3]%92.[*:2]%91 |$;;;;;;;;;;_R4;_R3;_R2$,RG:_R2={O%91.[*:1]%91 |$;_AP1$|},_R3={F%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|}|
+  decomposed molecule: CC1C(O)=C%91C(C%92)C(C%93)C=1.[*:2]%93.[*:3]%92.[*:4]%91 |$;;;;;;;;;;_R2;_R3;_R4$,RG:_R2={O%91.[*:1]%91 |$;_AP1$|},_R3={F%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|}|
   mapped scaffold: CC1=CC(C)C(C)C=C1O
     RGROUP #2
       fragment #0: O%91.[*:1]%91 |$;_AP1$|
@@ -94,7 +94,7 @@ CI
 M  END
 
 Molecule: CC1C(O)=C(C)C2C(COC2)C=1 |ha:0,1,2,3,4,6,7,8,10,11,hb:0,1,2,3,5,6,7,10,11,12|
-  decomposed molecule: CC1=CC(C%91)C(C%92)C%93=C1O.[*:4]%93.[*:1]%92%91 |$;;;;;;;;;;_R4;_R1$,RG:_R1={O%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$|},_R4={C%91.[*:1]%91 |$;_AP1$|}|
+  decomposed molecule: CC1C(O)=C%91C(C(C%92)C=1)C%93.[*:1]%92%93.[*:4]%91 |$;;;;;;;;;;_R1;_R4$,RG:_R1={O%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$|},_R4={C%91.[*:1]%91 |$;_AP1$|}|
   mapped scaffold: CC1=CC(C)C(C)C=C1O
     RGROUP #1
       fragment #0: O%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$|
@@ -137,7 +137,7 @@ CI
 M  END
 
 Molecule: CC1C2C(COC2)C(O)=C2C=1OCC2 |ha:1,2,3,4,6,7,9,10,11,13,hb:1,2,3,6,7,9,10,11,12,15|
-  decomposed molecule: [*:6]C1C(C%91)C(C%92)C%93=C(C%94)C=1O%95.[*:4]%93.[*:5]%95%94.[*:1]%91%92 |$_R6;;;;;;;;;;;_R4;_R5;_R1$,RG:_R1={O%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$|},_R4={O%91.[*:1]%91 |$;_AP1$|},_R5={C%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$|},_R6={C%91.[*:1]%91 |$;_AP1$|}|
+  decomposed molecule: C1%91C(C(C%92)C%93=C(C=1O%94)C%95)C%96.[*:5]%94%95.[*:4]%93.[*:1]%92%96.[*:6]%91 |$;;;;;;;;;;_R5;_R4;_R1;_R6$,RG:_R1={O%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$|},_R4={O%91.[*:1]%91 |$;_AP1$|},_R5={C%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$|},_R6={C%91.[*:1]%91 |$;_AP1$|}|
   mapped scaffold: CC1=CC(C)C(C)C=C1O
     RGROUP #1
       fragment #0: O%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$|
diff --git a/api/tests/integration/ref/basic/basic.py.out b/api/tests/integration/ref/basic/basic.py.out
index 5d0268bbe6..f2caa72fa1 100644
--- a/api/tests/integration/ref/basic/basic.py.out
+++ b/api/tests/integration/ref/basic/basic.py.out
@@ -33,9 +33,9 @@ element: bad valence on N having 4 drawn bonds, charge 0, and 0 radical electron
 CC[C@H](/C=C\C)N
 C/C=C\[C@H](N)CC
 ***(*=**)* |$*;*;*;*;*;*;*$|
+***(*)*=**
 ***(*)*=** |$*;*;*;*;*;*;*$|
-***(*)*=** |$*;*;*;*;*;*;*$|
-***(*)*=** |$*;*;*;*;*;*;*$|
+***(*)*=**
 ****** Anormal properties ********
 0 8
 0 2
@@ -52,7 +52,7 @@ C/C=C\[C@H](N)CC
 0 2
 -10 1
 ****** Unmarked stereobonds ********
-C1C2CCC3CCC4C5CCCCC5CCC4[C@@]321 |&1:17,r|
+C1C2CCC3CCC4C5CCCCC5CCC4[C@@]321
 C1C2CCC3CCC4C5CCCCC5CCC4C321
 C1C2CCC3CCC4C5CCCCC5CCC4C321
 ****** Chemical formula ********
@@ -216,14 +216,14 @@ CC(=O)[C@H]1C[C@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
 CC(=O)[C@H]1C[C@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
 ****** SMILES cis-trans check *****
 IC1=C(C([H])=C([H])C([H])=C([H])C([H])=C([H])C2C=CC=CC(/C(=N/[H])/N([H])[H])=C([H])C=21)[H] |c:16,18,29,t:1,4,8,12,26|
-[H]/N=C(\N)/C1=CC2C(I)=CC=CC=CC=CC=2C=CC=C1 |c:8,10,12,14,18,20,t:4,16|
+[H]/N=C(\N)/C1=CC2C(I)=CC=CC=CC=CC=2C=CC=C1
 ****** Empty SDF saver *****
 0
 0
 ****** Normalize and serialize *****
 [O-]/[N+](=C\C1C=CC=CC=1)/C1C=CC=CC=1
 O=N(=CC1C=CC=CC=1)C1C=CC=CC=1
-CC=CC1C=CC=CC=1/[N+](/[O-])=C/C1=CC(/C=C/C)=CC=C1 |t:1|
+CC=CC1C=CC=CC=1/[N+](/[O-])=C/C1=CC(/C=C/C)=CC=C1
 C/C=C/C1C=CC=CC=1N(=O)=CC1=CC(/C=C/C)=CC=C1
 ***** Serialization of aromatic hydrogens *****
 ***** Reset options check *****
diff --git a/api/tests/integration/ref/basic/basic_load.py.out b/api/tests/integration/ref/basic/basic_load.py.out
index f21d1654eb..91312296a3 100644
--- a/api/tests/integration/ref/basic/basic_load.py.out
+++ b/api/tests/integration/ref/basic/basic_load.py.out
@@ -348,7 +348,7 @@ M  END
 
 H2
 ****** S-group's SCL (CLASS) support ********
-NC(=O)C[C@@H](C=O)NC(=O)[C@H](CC(N)=O)NN[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C=O |&1:4,10,17,25,r|
+NC(=O)C[C@@H](C=O)NC(=O)[C@H](CC(N)=O)NN[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C=O
 
   -INDIGO-01000000002D
 
@@ -440,7 +440,7 @@ M  SCL   4 AA
 M  SAP   4  2  11  24 Al  31   0 Br
 M  END
 
-NC(=O)C[C@@H](C=O)NC(=O)[C@H](CC(N)=O)NN[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C=O |&1:4,10,17,25,r|
+NC(=O)C[C@@H](C=O)NC(=O)[C@H](CC(N)=O)NN[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C=O
 
   -INDIGO-01000000002D
 
@@ -531,7 +531,7 @@ M  V30 END CTAB
 M  END
 
 ****** S-group's SPL (PARENT) support ********
-CC(C)C[C@@H](C=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](C)N |Sg:gen:0,3,4,5,6,7,20,21,22,23,24,1,2,8,9,10,11,12,13,14,15,16,17,18,19:,SgD:5:[DUP]:\10::: :|
+CC(C)C[C@@H](C=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](C)N
 
   -INDIGO-01000000002D
 
@@ -614,7 +614,7 @@ M  SDD   5    -4.5860    5.0322    DAU   ALL  1       1
 M  SED   5 \10
 M  END
 
-CC(C)C[C@@H](C=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](C)N |Sg:gen:0,3,4,5,6,7,20,21,22,23,24,1,2,8,9,10,11,12,13,14,15,16,17,18,19:,SgD:5:[DUP]:\10::: :|
+CC(C)C[C@@H](C=O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](C)N
 
   -INDIGO-01000000002D
 
@@ -1746,7 +1746,7 @@ Alias
 M  END
 
 ****** Alias handling (SMILES) ********
-CC |$;Alias$|
+CC
 ****** Test load from gzip buffer ********
 C1C=CC=CC=1
 ****** Load V3000 with DISP keyword ********
diff --git a/api/tests/integration/ref/basic/chiral_test.py.out b/api/tests/integration/ref/basic/chiral_test.py.out
index 1039e3a723..122ec79955 100644
--- a/api/tests/integration/ref/basic/chiral_test.py.out
+++ b/api/tests/integration/ref/basic/chiral_test.py.out
@@ -1,17 +1,17 @@
 Chiral flag and canonical smiles:
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
 OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
 OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
 OC(=O)[C@H](CC1C=CC=CC=1)NI. Chiral: True
 OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: True
 OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: True
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |o1:3,r|. Chiral: False
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
-OC(=O)C(CC1C=CC=CC=1)NI |w:3,r|. Chiral: False
-C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1 |&1:1,w:2,r|. Chiral: False
-C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1 |&1:1,w:2,r|. Chiral: False
-C[C@@H]([C@@H](NI)C(O)=O)C1C=CC=CC=1 |&1:1,o1:2,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
+OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
+C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
+C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
+C[C@@H]([C@@H](NI)C(O)=O)C1C=CC=CC=1. Chiral: False
 CC(C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
 Change stereocenters
 OC(=O)[C@H](CC1C=CC=CC=1)NI. Chiral: True
diff --git a/api/tests/integration/ref/basic/reaction_instrumentation.py.out b/api/tests/integration/ref/basic/reaction_instrumentation.py.out
index 977a432e34..01a605ae4b 100644
--- a/api/tests/integration/ref/basic/reaction_instrumentation.py.out
+++ b/api/tests/integration/ref/basic/reaction_instrumentation.py.out
@@ -86,12 +86,12 @@ MOLECULE: CN
 MOLECULE: CC
 MOLECULE: Oc1ccccc1
 MOLECULE: c1cccc[n]1
-MOLECULE: * |$2.  acid$|
+MOLECULE: *
 REACTANT: [PH5]
 REACTANT: CN
 REACTANT: Oc1ccccc1
 CATALYST: CC
-CATALYST: * |$2.  acid$|
+CATALYST: *
 PRODUCT:  c1cccc[n]1
 
 REMOVING
@@ -102,8 +102,8 @@ REMOVING
 MOLECULE: CN
 MOLECULE: CC
 MOLECULE: Oc1ccccc1
-MOLECULE: * |$2.  acid$|
+MOLECULE: *
 REACTANT: CN
 REACTANT: Oc1ccccc1
 CATALYST: CC
-CATALYST: * |$2.  acid$|
+CATALYST: *
diff --git a/api/tests/integration/ref/basic/stereocenters.py.out b/api/tests/integration/ref/basic/stereocenters.py.out
index d3c33c1efa..4db078722d 100644
--- a/api/tests/integration/ref/basic/stereocenters.py.out
+++ b/api/tests/integration/ref/basic/stereocenters.py.out
@@ -5421,7 +5421,7 @@ Initial:
   6: 0
   8: 0
   10: 0
-C[C@@H]1[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C |o1:1,2,4,6,8,10,r|
+C[C@@H]1[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C
 After changes:
   1: 0
   2: 1
@@ -5429,7 +5429,7 @@ After changes:
   6: 3
   8: 4
   10: 5
-C[C@@H]1[C@@H](C)[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1C |o1:1,o2:2,o3:4,o4:6,o5:8,o6:10,r|
+C[C@@H]1[C@@H](C)[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1C
 Set all to one group:
   1: 2
   2: 2
@@ -5437,7 +5437,7 @@ Set all to one group:
   6: 2
   8: 2
   10: 2
-C[C@@H]1[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C |o1:1,2,4,6,8,10,r|
+C[C@@H]1[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C
 ****** Mark stereobonds ********
 
   -INDIGO-01000000002D
@@ -5516,7 +5516,7 @@ C[C@H]1C[C@H](C)[C@H](C)C[C@H]1C
   Cano:   C[C@@H]1C[C@@H](C)[C@@H](C)C[C@@H]1C
   Smiles: C[C@@H]1[C@H](C)C[C@@H](C)[C@@H](C)C1
   Validating...
-  Cano:   C[C@@H]1C[C@@H](C)[C@@H](C)C[C@@H]1C |&1:1,3,5,8,r|
+  Cano:   C[C@@H]1C[C@@H](C)[C@@H](C)C[C@@H]1C
   Smiles: C[C@@H]1[C@H](C)C[C@@H](C)[C@@H](C)C1 |&1:1,2,5,7,r|
 CCCCCCCC[C@H](C)C
   Cano:   CCCCCCCCC(C)C
diff --git a/api/tests/integration/ref/basic/zbo_load.py.out b/api/tests/integration/ref/basic/zbo_load.py.out
index 1132e7d62f..16b4d2baad 100644
--- a/api/tests/integration/ref/basic/zbo_load.py.out
+++ b/api/tests/integration/ref/basic/zbo_load.py.out
@@ -43,7 +43,7 @@ M  V30 END BOND
 M  V30 END CTAB
 M  END
 
-[*-][Fe+2][*-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1 |^1:3,4,5,6,7,8,9,10,11,12,$*;;*;;;;;;;;;;$|
+[*-][Fe+2][*-].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1
 
   -INDIGO-01000000002D
 
@@ -82,7 +82,7 @@ M  V30 END BOND
 M  V30 END CTAB
 M  END
 
-[*-][Fe+2][*-].c1cccc1.c1cccc1 |$*;;*;;;;;;;;;;$|
+[*-][Fe+2][*-].c1cccc1.c1cccc1
 
   -INDIGO-01000000002D
 
diff --git a/api/tests/integration/ref/cano/cano_all.py.out b/api/tests/integration/ref/cano/cano_all.py.out
index cc20d7cc9c..9ec7c7c1d7 100644
--- a/api/tests/integration/ref/cano/cano_all.py.out
+++ b/api/tests/integration/ref/cano/cano_all.py.out
@@ -1511,9 +1511,9 @@ Database: ../../../../../data/molecules/basic/sugars.sdf
  (#66): O[14C@H]1[14C@H](O[14C@H]([14CH2]O)[14C@@H](O)[14C@@H]1O)O[14C@]1([14CH2]O)O[14C@H]([14CH2]O)[14C@@H](O)[14C@@H]1O
  (#67): [O-][N+](=O)C1C=CC(=CC=1)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
  (#68): CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- (#69): CC(C)(C=C)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@H](COC)C3=C[C@@]3(C)[C@@H](O)CC(C(C)COC(C)=O)=C32)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O |c:24|
+ (#69): CC(C)(C=C)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@H](COC)C3=C[C@@]3(C)[C@@H](O)CC(C(C)COC(C)=O)=C32)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O
  (#70): C[Si](C)(C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
- (#71): [Na+].[Na+].[Na+].CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C([O-])=O)[C@@]2(C)CC[C@@H]1O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O |&1:6,9,11,16,18,22,26,31,35,37,39,40,42,44,46,48,49,51,53,r|
+ (#71): [Na+].[Na+].[Na+].CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C([O-])=O)[C@@]2(C)CC[C@@H]1O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O
  (#72): OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
  (#73): O.OC1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
  (#74): O.O.O.O.O.O[C@H]1[C@H](O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O
@@ -1522,16 +1522,16 @@ Database: ../../../../../data/molecules/basic/sugars.sdf
  (#77): CC1(C)CC2C3=CCC4C5(C)CCC(O[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@](C)(CO)C5CCC4(C)[C@]3(C)C[C@@H](O)C2(CO)[C@@H](OC(C)=O)C1OC(=O)/C(/C)=C/C
  (#78): CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
  (#79): O[C@@H]1[C@@H](CO)O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
- (#80): CO[C@@H]1O[C@H]2COC(O[C@@H]2[C@@H](OS(=O)(=O)C2C=CC(C)=CC=2)[C@@H]1OS(=O)(=O)C1C=CC(C)=CC=1)C1C=CC=CC=1 |&1:2,4,9,10,22,r|
+ (#80): CO[C@@H]1O[C@H]2COC(O[C@@H]2[C@@H](OS(=O)(=O)C2C=CC(C)=CC=2)[C@@H]1OS(=O)(=O)C1C=CC(C)=CC=1)C1C=CC=CC=1
  (#81): CO[C@H]1O[C@H](COC(=O)NCCCCCCC)[C@@H](O)[C@H](O)[C@H]1O
- (#82): N.N.N.OC(=O)[C@@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@@H](O)[C@H](O)[C@H]1O |&1:6,8,19,21,22,24,34,36,38,r|
+ (#82): N.N.N.OC(=O)[C@@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@@H](O)[C@H](O)[C@H]1O
  (#83): CCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
  (#84): CCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
  (#85): O[C@H]1[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O[C@@H](O[C@@H]2CO)[C@@H]1O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
  (#86): O[C@H]1[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@@H](O[C@@H]2CO)[C@@H]1O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
  (#87): [K+].[K+].C[C@@]12C[C@@H](C[C@H]([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C(=C)[C@@H]3O)C(O)=O)O[C@H]1O[C@H](CO)[C@@H](OS([O-])(=O)=O)[C@H](OS([O-])(=O)=O)[C@H]1OC(=O)CC(C)C
  (#88): CCCCCCCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
- (#89): [3H]C([3H])(O)[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O |&1:4,6,8,11,13,15,18,21,23,r|
+ (#89): [3H]C([3H])(O)[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
  (#90): OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O
  (#91): OC1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
  (#92): O[C@H](CO)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO
@@ -1542,7 +1542,7 @@ Database: ../../../../../data/molecules/basic/sugars.sdf
  (#97): CCCCCCCCCCCCCCCCCCSCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
  (#98): [K+].[K+].[O-]P([O-])(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
  (#99): [K+].[K+].[O-]P([O-])(=O)OC[C@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
- (#100): O[C@H]1[C@H](O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O*)[C@H](O)[C@H]2O)[C@@H]1O)O[C@@H]1[C@@H](CO)O[C@H](O*)[C@H](O)[C@H]1O |$;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;X;;;;$|
+ (#100): O[C@H]1[C@H](O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O*)[C@H](O)[C@H]2O)[C@@H]1O)O[C@@H]1[C@@H](CO)O[C@H](O*)[C@H](O)[C@H]1O
  (#101): O[C@H](CO)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O
  (#102): CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
  (#103): CC[C@@]1(OOC[C@]2(O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
@@ -1649,28 +1649,28 @@ Database: ../../../../../data/molecules/basic/sugars.sdf
  (#204): CC1C=C(C)C=C(C)C=1S(=O)(=O)OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)OC(O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
  (#205): O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@H](OC[C@H]3O[C@@H]4O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)OC(O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@@H]%10[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@H]4O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]2O)[C@@H]1O
  (#206): [NH4+].CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)[C@@]2(C)CC[C@@H]1O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C([O-])=O
- (#207): O[C@@H]1O[C@@H]([C@@H](O)C(=O)O[Zn]OC(=O)[C@H](O)C2O[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |&1:1,3,4,13,17,19,21,23,25,27,29,r|
+ (#207): O[C@@H]1O[C@@H]([C@@H](O)C(=O)O[Zn]OC(=O)[C@H](O)C2O[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
  (#208): O[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
  (#209): CC(=O)CO[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@@H]1COC(C)=O)O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
  (#210): OC(=O)CCC(=O)O[C@@H]1[C@@H](OC(=O)CCC(O)=O)[C@@H]2O[C@H]3O[C@H](COC(=O)CCC(O)=O)[C@@H](O[C@H]4O[C@H](COC(=O)CCC(O)=O)[C@@H](O[C@H]5O[C@H](COC(=O)CCC(O)=O)[C@@H](O[C@H]6O[C@H](COC(=O)CCC(O)=O)[C@@H](O[C@H]7O[C@H](COC(=O)CCC(O)=O)[C@@H](O[C@H]8O[C@H](COC(=O)CCC(O)=O)[C@@H](O[C@H]1O[C@@H]2COC(=O)CCC(O)=O)[C@H](OC(=O)CCC(O)=O)[C@H]8OC(=O)CCC(O)=O)[C@H](OC(=O)CCC(O)=O)[C@H]7OC(=O)CCC(O)=O)[C@H](OC(=O)CCC(O)=O)[C@H]6OC(=O)CCC(O)=O)[C@H](OC(=O)CCC(O)=O)[C@H]5OC(=O)CCC(O)=O)[C@H](OC(=O)CCC(O)=O)[C@H]4OC(=O)CCC(O)=O)[C@H](OC(=O)CCC(O)=O)[C@H]3OC(=O)CCC(O)=O
- (#211): O[C@@H]1[C@@H](O)[C@H](O[C@H](CO)[C@H]1O)O[C@@H]1[C@@H](CO)OC(O*)[C@H](O)[C@H]1O |$;;;;;;;;;;;;;;;;;;;Pol;;;;$|
- (#212): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])O[C@@H]2COC(C)=O)O[C@H](COC(C)=O)[C@H]1OC(C)=O |&1:4,5,10,12,13,18,23,28,35,41,r|
+ (#211): O[C@@H]1[C@@H](O)[C@H](O[C@H](CO)[C@H]1O)O[C@@H]1[C@@H](CO)OC(O*)[C@H](O)[C@H]1O
+ (#212): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])O[C@@H]2COC(C)=O)O[C@H](COC(C)=O)[C@H]1OC(C)=O
  (#213): C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
  (#214): OC1[C@H](OC(=O)C=1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
  (#215): [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)O[C@@H]1[C@@H](OS([O-])(=O)=O)[C@@H](O[C@]2(COS([O-])(=O)=O)O[C@H](COS([O-])(=O)=O)[C@@H](OS([O-])(=O)=O)[C@@H]2OS([O-])(=O)=O)O[C@H](COS([O-])(=O)=O)[C@H]1OS([O-])(=O)=O
  (#216): CO[C@H]1O[C@H](COC(=O)C2C=CC=CC=2)[C@@H](OP(C2=CC(C)=CC(C)=C2)C2=CC(C)=CC(C)=C2)[C@H](OP(C2=CC(C)=CC(C)=C2)C2=CC(C)=CC(C)=C2)[C@H]1OC(=O)C1C=CC=CC=1
  (#217): O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@H](OC[C@H]3O[C@@H]4O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]3[C@H](O)[C@H]4O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]2O)[C@@H]1O
  (#218): OC[C@H]1O[14C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
- (#219): [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC(=O)N([C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O*)[C@H]3N(C(C)=O)S([O-])(=O)=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H](O[C@@H]2[C@H]([C@@H](O[C@@H]3[C@H](O[C@H](O*)[C@H](O)[C@H]3O)C([O-])=O)O[C@H](CO)[C@H]2O)N(C(C)=O)S([O-])(=O)=O)[C@H](O)[C@H]1O)C([O-])=O)S([O-])(=O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
+ (#219): [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC(=O)N([C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O*)[C@H]3N(C(C)=O)S([O-])(=O)=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H](O[C@@H]2[C@H]([C@@H](O[C@@H]3[C@H](O[C@H](O*)[C@H](O)[C@H]3O)C([O-])=O)O[C@H](CO)[C@H]2O)N(C(C)=O)S([O-])(=O)=O)[C@H](O)[C@H]1O)C([O-])=O)S([O-])(=O)=O
  (#220): CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
  (#221): [NH4+].[O-]P(=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)O[14C@H]1O[14C@H]([14CH2]O)[14C@@H](O)[14C@H](O)[14C@H]1O
  (#222): [K+].[O-]P(O)(=O)O[14C@H]1O[14C@H]([14CH2]O)[14C@@H](O)[14C@H](O)[14C@H]1O
  (#223): [NH4+].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP([O-])(=O)O[14C@H]2O[14C@H]([14CH2]O)[14C@@H](O)[14C@H](O)[14C@H]2O)[C@@H](O)[C@H]1O
  (#224): [3H]C([3H])(O)[C@H]1O[C@@](CO)(O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([3H])([3H])O)[C@@H](O)[C@@H]1O
- (#225): OC1C=C2OC(=O)C=CC2=CC=1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O |&1:13,15,18,20,22,r|
- (#226): CO[C@@H]1O[C@@H](CO[Si](C2C=CC=CC=2)(C2C=CC=CC=2)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O |&1:2,4,24,26,28,r|
- (#227): CO[C@@H]1O[C@@H](COC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC |&1:2,4,14,23,32,r|
- (#228): CO[C@@H]1O[C@@H](CO[Si](C2C=CC=CC=2)(C2C=CC=CC=2)C(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |&1:2,4,24,29,34,r|
+ (#225): OC1C=C2OC(=O)C=CC2=CC=1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
+ (#226): CO[C@@H]1O[C@@H](CO[Si](C2C=CC=CC=2)(C2C=CC=CC=2)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O
+ (#227): CO[C@@H]1O[C@@H](COC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC
+ (#228): CO[C@@H]1O[C@@H](CO[Si](C2C=CC=CC=2)(C2C=CC=CC=2)C(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
  (#229): [NH4+].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(OP([O-])(O)=O)O[14C@H]2O[14C@H]([14CH2]O)[14C@@H](O)[14C@H](O)[14C@H]2O)[C@@H](O)[C@H]1O
  (#230): O[C@H]1[14C@H](O)[14C@@H]([14CH2]O)O[14C@H](O[14C@@H]2[C@@H]([14CH2]O)O[14C@@H](O)[14C@H](O)[14C@H]2O)[14C@@H]1O
  (#231): CC(C)(CCC(=C)C/C=C(\C)/CCC=C(C)C)/C=C/CC/C(/C)=C/CO[C@H](COP(O)(=O)O[C@H]1O[C@H](C(O)=O)[C@@](C)(O)[C@H](OC(N)=O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2OC(C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)C(=O)NC3C(=O)CCC=3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1NC(C)=O)C(O)=O
@@ -1686,7 +1686,7 @@ Database: ../../../../../data/molecules/basic/sugars.sdf
  (#241): [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COS([O-])(=O)=O)O[C@H](O[C@@H]4[C@@H](COS([O-])(=O)=O)O[C@H](O[C@@H]5[C@@H](COS([O-])(=O)=O)O[C@H](O[C@@H]6[C@@H](COS([O-])(=O)=O)O[C@H](O[C@@H]7[C@@H](COS([O-])(=O)=O)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
  (#242): COC(=O)[C@H]1O[C@H](OC(=N)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
  (#243): [Mg+2].[O-]S([O-])(=O)=O.OC1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
- (#244): O[C@@H]1[C@@H](O)[C@H](O[C@H](CO)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@H](NC(=O)CNC(=O)CC(=O)N*)[C@H](O)[C@H]1O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X;;;;$|
+ (#244): O[C@@H]1[C@@H](O)[C@H](O[C@H](CO)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@H](NC(=O)CNC(=O)CC(=O)N*)[C@H](O)[C@H]1O
  (#245): CC(=O)O[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](COC(=O)C(C)C)O[C@@H]1O[C@@]1(COC(C)=O)O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
  (#246): CCN(CC)CC.O[C@@H]1[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](CO)O[C@@H]1O[C@@H]1COC[C@H]1OP(O)(O)=O
  (#247): CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]2O)[C@H]1OP(O)(O)=O.CCN(CC)CC
@@ -1703,9 +1703,9 @@ Database: ../../../../../data/molecules/basic/sugars.sdf
  (#258): [NH4+].[NH4+].NC1=NC=NC2=C1N=[14CH]N2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
  (#259): [NH4+].[NH4+].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)O[14C@H]2O[14C@H]([14CH2]O)[14C@@H](O)[14C@H](O)[14C@H]2O)[C@@H](O)[C@H]1O
  (#260): O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)OC(OC3=CNC4=CC=C(Br)C(Cl)=C34)[C@H](O)[C@H]2O)[C@@H]1O
- (#261): O.O[C@@H]1[C@@H](CO)O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |&1:2,3,7,9,10,12,16,22,25,27,29,31,33,r|
+ (#261): O.O[C@@H]1[C@@H](CO)O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
  (#262): stereocenters: one bond up, one bond down -- indefinite case near atom 0
- (#263): CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |&1:13,15,18,20,22,25,27,29,31,33,r|
+ (#263): CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
  (#264): [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]P(O)(=O)OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COP([O-])(O)=O)O[C@H](O[C@@H]4[C@@H](COP([O-])(O)=O)O[C@H](O[C@@H]5[C@@H](COP([O-])(O)=O)O[C@H](O[C@@H]6[C@@H](COP([O-])(O)=O)O[C@H](O[C@@H]7[C@@H](COP([O-])(O)=O)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
  (#265): CCO[C@@H]1[C@@H](OCC)[C@@H]2O[C@H]3O[C@H](COCC)[C@@H](O[C@H]4O[C@H](COCC)[C@@H](O[C@H]5O[C@H](COCC)[C@@H](O[C@H]6O[C@H](COCC)[C@@H](O[C@H]7O[C@H](COCC)[C@@H](O[C@H]8O[C@H](COCC)[C@@H](O[C@H]1O[C@@H]2COCC)[C@H](OCC)[C@H]8OCC)[C@H](OCC)[C@H]7OCC)[C@H](OCC)[C@H]6OCC)[C@H](OCC)[C@H]5OCC)[C@H](OCC)[C@H]4OCC)[C@H](OCC)[C@H]3OCC
  (#266): CCOC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COCC)O[C@H](O[C@@H]4[C@@H](COCC)O[C@H](O[C@@H]5[C@@H](COCC)O[C@H](O[C@@H]6[C@@H](COCC)O[C@H](O[C@@H]7[C@@H](COCC)O[C@H](O[C@H]1[C@H](O)[C@H]2OCC)[C@H](OCC)[C@H]7O)[C@H](OCC)[C@H]6O)[C@H](OCC)[C@H]5O)[C@H](OCC)[C@H]4O)[C@H](OCC)[C@H]3O
@@ -2457,13 +2457,13 @@ Database: molecules/cis_trans.smi
  (#8): CN1N=C(C=CC1=O)C(=O)/N=C1\NCCS\1
  (#9): CN1C(NN/C=C2\C=CC(=O)C=C\2[O-])=NC2C=CC=CC1=2
  (#10): CN1C(NN/C=C2/C=CC(=O)C=C/2[O-])=NC2C=CC=CC1=2
- (#11): CC=CC(C=CC)=C(C=CC)C=CC |t:1,4,8,11|
- (#12): CC=CC(C=CC)=C(C=CC)C=CC |t:1,4,8,11|
+ (#11): CC=CC(C=CC)=C(C=CC)C=CC
+ (#12): CC=CC(C=CC)=C(C=CC)C=CC
 Database: ../../../../../data/molecules/stereo/stereo_cis_trans.sdf
- (#1): CC=CC(C=CC)=C(C=CC)C=CC |t:1,4,8,11|
+ (#1): CC=CC(C=CC)=C(C=CC)C=CC
  (#2): C/C=C1/C/C(/C/1)=C\C
  (#3): C/C=C1/C(=C\C)/C(=C/C)/C/1=C\C
- (#4): C[C@@H](N)/C=C1/C(=C\[C@@H](C)N)/C(=C\[C@@H](C)N)/C/1=C\[C@@H](C)N |&1:1,7,12,17,r|
+ (#4): C[C@@H](N)/C=C1/C(=C\[C@@H](C)N)/C(=C\[C@@H](C)N)/C/1=C\[C@@H](C)N
  (#5): CC=C(C=C(CC)CC)C=C(CC)CC
  (#6): C/C=C1/C/C(/C/1)=C1/C/C(/C/1)=C/C
  (#7): C/C=C1/C/C(/C/1)=C1\C/C(/C\1)=C/C
@@ -2471,17 +2471,17 @@ Database: ../../../../../data/molecules/stereo/stereo_cis_trans.sdf
  (#9): CCC=NNC(=O)OC
 Database: molecules/set1.sdf
 isotopes_nonh-0003-00 (#1): CC(C)([13CH3])c1cc(cc(c1)C([13CH3])([13CH3])[13CH3])C(C)([13CH3])[13CH3]
-organometallics-0029-00 (#2): F[P-](F)(F)(F)(F)F.[C-]12C3=C4C5=C1[Fe]167893542[C-]2[C-]1C6=C7C8=C92 |^1:12|
+organometallics-0029-00 (#2): F[P-](F)(F)(F)(F)F.[C-]12C3=C4C5=C1[Fe]167893542[C-]2[C-]1C6=C7C8=C92
 organometallics-0038-00 (#3): SMILES saver: unsure hydrogen count on atom #2
   Error after serialize: : SMILES saver: unsure hydrogen count on atom #11
      for smiles: C1(=O)N(C(=O)[N+]([H])(C([H])([H])[H])[B+3]2([N+]([H])(C(=O)N(C([H])([H])[H])C(=O)[N+]2([H])C([H])([H])[H])C([H])([H])[H])[N+]1([H])C([H])([H])[H])C([H])([H])[H].C([H])([H])([H])N([H])[H] -> C1([N+](C([H])([H])[H])([H])[B+3]2([N+](C([H])([H])[H])([H])C(=O)N(C([H])([H])[H])C(=O)[N+]2(C([H])([H])[H])[H])[N+](C([H])([H])[H])([H])C(=O)N1C([H])([H])[H])=O.C(N([H])[H])([H])([H])[H]
 organometallics-0040-00 (#4): SMILES saver: unsure hydrogen count on atom #15
-organometallics-0045-00 (#5): C[C]1[CH][C](C(=O)OCCP(C2C=CC=CC=2)C2C=CC=CC=2)[C](C)[CH]1.[CH2][CH][CH2].F[P-](F)(F)(F)(F)F.Cl[Ru+3] |^1:1,2,3,22,24,25,26,27|
-radicals-0030-00 (#6): c1cccc[c]1 |^1:5|
-radicals-0052-00 (#7): [CH2]c1cccc1 |^1:0|
+organometallics-0045-00 (#5): C[C]1[CH][C](C(=O)OCCP(C2C=CC=CC=2)C2C=CC=CC=2)[C](C)[CH]1.[CH2][CH][CH2].F[P-](F)(F)(F)(F)F.Cl[Ru+3]
+radicals-0030-00 (#6): c1cccc[c]1
+radicals-0052-00 (#7): [CH2]c1cccc1
 resonance_chn-0031-00 (#8): C[S-](C)(N)(=O)=O
-salts-0034-00 (#9): [NH2-].C1=C([O+]=C(C=C1c1ccccc1)c1ccccc1)c1ccccc1 |^3:0|
-spatial-0037-00 (#10): CO[C@@]1(C)O[C@H]([C@@H](O)/C=C/c2ccccc2)C(=O)O[C@@]1(C)OC |&1:2,5,6,19,r|
+salts-0034-00 (#9): [NH2-].C1=C([O+]=C(C=C1c1ccccc1)c1ccccc1)c1ccccc1
+spatial-0037-00 (#10): CO[C@@]1(C)O[C@H]([C@@H](O)/C=C/c2ccccc2)C(=O)O[C@@]1(C)OC
 symmetric-0052-00 (#11): c1c2cc3cc4cc5cc6cc7cc8cc9cc%10cc%11cc%12cc%13cc%14cc1c1cc%14cc%13cc%12cc%11cc%10cc9cc8cc7cc6cc5cc4cc3cc2c1
 arom_het_5-0036-00 (#12): Cc1ccco1
 arom_het_6-0004-00 (#13): CC(C)(C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
@@ -2489,8 +2489,8 @@ disconnected-0054-00 (#14): SMILES saver: unsure hydrogen count on atom #155
 disconnected-0055-00 (#15): SMILES saver: unsure hydrogen count on atom #108
 disconnected-0056-00 (#16): SMILES saver: unsure hydrogen count on atom #278
 disconnected-0135-00 (#17): III.C(=P(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1
-disconnected-0179-00 (#18): C1=CC=CC=CC2=CC=CC=CC=C1C#C2.C1=CC=CC#C1.c1ccccc1 |c:0,4,t:6,12|
-disconnected-0214-00 (#19): [CH2-][O+]=C.C[N+](C)=[N-].C[S+]1C=CC2C=CC=CC=2[C-]1C(=O)C1=CC=CC=C1.CN(C)[N].C[NH+](C)[N-]C.C[Se+]1[CH-]C(=O)C2=CC=CC=C2C1.CC1=C[N-]C=[N+]1C.CN(C)[N].C[N+](C)(C)NS([O-])(=O)=O.C[BH2-][NH2+][BH2-][NH2+]C.C/C=C\C(=C/C=C)\C1C(=O)N2C=C(C=[N+]2C=1[O-])C1=CC=CC=C1.CC#[N+][NH-].C[N+]1[N-]OC(=O)C=1C(O)=O.C[N+]1[N-]C2=CC=CC3C=CC=C(N=1)C2=3.C[N+]1=NOC([O-])=C1C(O)=O.[O-]S(=O)(=O)C1C=C2C=CC=C3C=CC=C(C=1)[C+]32.[O-]C(=O)C1C=[S+]C2C=CC=CC=2C=1.[O-]C1OC(=[O+]C=1C1=CC=CC=C1)C1=CC=CC=C1.[S-]C1=C[CH+]SS1.Cl[As-2]12(Cl)OC=C[N+]1=CC=[O+]2.C1C=CC2C=C3[N-]C4=CC=CC=C4C3=C[N+]=2C=1.C1=CC=CC(=C1)[B-]1(OC2C=CC=C[N+]=2O1)C1=CC=CC=C1 |^4:29,^3:57|
+disconnected-0179-00 (#18): C1=CC=CC=CC2=CC=CC=CC=C1C#C2.C1=CC=CC#C1.c1ccccc1
+disconnected-0214-00 (#19): [CH2-][O+]=C.C[N+](C)=[N-].C[S+]1C=CC2C=CC=CC=2[C-]1C(=O)C1=CC=CC=C1.CN(C)[N].C[NH+](C)[N-]C.C[Se+]1[CH-]C(=O)C2=CC=CC=C2C1.CC1=C[N-]C=[N+]1C.CN(C)[N].C[N+](C)(C)NS([O-])(=O)=O.C[BH2-][NH2+][BH2-][NH2+]C.C/C=C\C(=C/C=C)\C1C(=O)N2C=C(C=[N+]2C=1[O-])C1=CC=CC=C1.CC#[N+][NH-].C[N+]1[N-]OC(=O)C=1C(O)=O.C[N+]1[N-]C2=CC=CC3C=CC=C(N=1)C2=3.C[N+]1=NOC([O-])=C1C(O)=O.[O-]S(=O)(=O)C1C=C2C=CC=C3C=CC=C(C=1)[C+]32.[O-]C(=O)C1C=[S+]C2C=CC=CC=2C=1.[O-]C1OC(=[O+]C=1C1=CC=CC=C1)C1=CC=CC=C1.[S-]C1=C[CH+]SS1.Cl[As-2]12(Cl)OC=C[N+]1=CC=[O+]2.C1C=CC2C=C3[N-]C4=CC=CC=C4C3=C[N+]=2C=1.C1=CC=CC(=C1)[B-]1(OC2C=CC=C[N+]=2O1)C1=CC=CC=C1
 Database: molecules/cano_stereocenters.sdf
 tetrahedral-0216-00 (#1): C[C@@](N)(O)F.C[C@](N)(O)F
 166548 (#2): stereocenters: angle between bonds is too small
@@ -6872,7 +6872,7 @@ Database: ../../../../../data/molecules/basic/explicit_valence.sdf
 diborane (#1): [H]1[BH2][H][BH2]1
  (#2): C[O-2](C)(C)C
  (#3): [O]#C[Ru+]12345([H][Ru+]6789(C#[O])(C#[O])[C-]%10(C%11C=CC=CC=%11)[C]6(C6C=CC=CC=6)=[C]7(C6C=CC=CC=6)[C]8(C6C=CC=CC=6)=[C]9%10O[H]O[C]61[C-]2(C1C=CC=CC=1)[C]3(C1C=CC=CC=1)=[C]4(C1C=CC=CC=1)[C]5=6C1C=CC=CC=1)C#[O]
- (#4): [Li+].[2H][Al]([2H])([2H])[2H] |SgD:1,2,3,4,5:MDLBG_FRAGMENT_CHARGE:-1::: :|
+ (#4): [Li+].[2H][Al]([2H])([2H])[2H]
  (#5): [H+]
 Hcp1_d (#6): [H+].C1C=CC=CC=1
 Hv1_d (#7): [HH+].C1C=CC=CC=1
diff --git a/api/tests/integration/ref/cano/cano_hard.py.out b/api/tests/integration/ref/cano/cano_hard.py.out
index 5319fb93cf..4429e9e974 100644
--- a/api/tests/integration/ref/cano/cano_hard.py.out
+++ b/api/tests/integration/ref/cano/cano_hard.py.out
@@ -5,19 +5,19 @@ automorphism search timeout: The operation timed out: 6000 ms
 automorphism search timeout: The operation timed out: 6000 ms
 Item #2
   Try #1
-C[C@@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@H](C)[C@@H]1C.C[C@H]1[C@@H](C)[C@H](C)[C@H](C)[C@H](C)[C@H]1C |&1:1,2,4,6,8,10,13,14,16,18,20,22,25,26,28,30,32,34,37,38,40,42,44,46,49,50,52,54,56,58,61,62,64,66,68,70,73,74,76,78,80,82,85,86,88,90,92,94,97,98,100,102,104,106,109,110,112,114,116,118,121,122,124,126,128,130,133,134,136,138,140,142,145,146,148,150,152,154,157,158,160,162,164,166,169,170,172,174,176,178,181,182,184,186,188,190,193,194,196,198,200,202,205,206,208,210,212,214,r|
+C[C@@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@H](C)[C@@H]1C.C[C@H]1[C@@H](C)[C@H](C)[C@H](C)[C@H](C)[C@H]1C
   Try #2
-C[C@@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@H](C)[C@@H]1C.C[C@H]1[C@@H](C)[C@H](C)[C@H](C)[C@H](C)[C@H]1C |&1:1,2,4,6,8,10,13,14,16,18,20,22,25,26,28,30,32,34,37,38,40,42,44,46,49,50,52,54,56,58,61,62,64,66,68,70,73,74,76,78,80,82,85,86,88,90,92,94,97,98,100,102,104,106,109,110,112,114,116,118,121,122,124,126,128,130,133,134,136,138,140,142,145,146,148,150,152,154,157,158,160,162,164,166,169,170,172,174,176,178,181,182,184,186,188,190,193,194,196,198,200,202,205,206,208,210,212,214,r|
+C[C@@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](N)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@H](C)[C@@H]1C.C[C@H]1[C@@H](C)[C@H](C)[C@H](C)[C@H](C)[C@H]1C
 Item #3
   Try #1
-C[C@@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](N)[C@H](C)[C@@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](C)[C@H](C)[C@@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](C)[C@H](C)[C@@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](C)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](C)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@H](C)[C@@H]1C.C[C@@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1C |&1:1,2,4,6,8,10,13,14,16,18,20,22,25,26,28,30,32,34,37,38,40,42,44,46,49,50,52,54,56,58,61,62,64,66,68,70,73,74,76,78,80,82,85,86,88,90,92,94,97,98,100,102,104,106,109,110,112,114,116,118,r|
+C[C@@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](N)[C@H](C)[C@@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](C)[C@H](C)[C@@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](C)[C@H](C)[C@@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](C)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](C)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@H](C)[C@@H]1C.C[C@@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1C
   Try #2
-C[C@@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](N)[C@H](C)[C@@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](C)[C@H](C)[C@@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](C)[C@H](C)[C@@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](C)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](C)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@H](C)[C@@H]1C.C[C@@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1C |&1:1,2,4,6,8,10,13,14,16,18,20,22,25,26,28,30,32,34,37,38,40,42,44,46,49,50,52,54,56,58,61,62,64,66,68,70,73,74,76,78,80,82,85,86,88,90,92,94,97,98,100,102,104,106,109,110,112,114,116,118,r|
+C[C@@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@@H](N)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](N)[C@H](C)[C@@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](C)[C@H](C)[C@@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](C)[C@H](C)[C@@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](C)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@@H]1[C@@H](C)[C@H](C)[C@H](C)[C@H](C)[C@H]1C.C[C@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@H](C)[C@@H]1C.C[C@@H]1[C@H](C)[C@@H](C)[C@@H](C)[C@@H](C)[C@@H]1C
 Item #4
   Try #1
-[HH].[OH].[O].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na] |^1:0,1,15,20,25,30,35,40,^4:2|
+[HH].[OH].[O].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na]
   Try #2
-[HH].[OH].[O].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na] |^1:0,1,15,20,25,30,35,40,^4:2|
+[HH].[OH].[O].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)[O].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na].CC(C)(C)O[Na]
 Item #5
   Try #1
 [Yb].[Yb].[Yb].[Yb].CC(C)(C)O[Si](O[W](CC)(CC)CC)(OC(C)(C)C)OC(C)(C)C.CC(C)(C)O[Si](O[W](CC)(CC)CC)(OC(C)(C)C)OC(C)(C)C.CC(C)(C)O[Si](O[W](CC)(CC)CC)(OC(C)(C)C)OC(C)(C)C.CC(C)(C)O[Si](O[W](CC)(CC)CC)(OC(C)(C)C)OC(C)(C)C.CC(C)(C)O[Si](O[W](CC)(CC)CC)(OC(C)(C)C)OC(C)(C)C.CC(C)(C)O[Si](O[W](CC)(CC)CC)(OC(C)(C)C)OC(C)(C)C.CC(C)(C)O[Si](O[W](CC)(CC)CC)(OC(C)(C)C)OC(C)(C)C.CC(C)(C)O[Si](O[W](CC)(CC)CC)(OC(C)(C)C)OC(C)(C)C
diff --git a/api/tests/integration/ref/cano/permutations.py.out b/api/tests/integration/ref/cano/permutations.py.out
index ac59f7104e..ff583cdbd0 100644
--- a/api/tests/integration/ref/cano/permutations.py.out
+++ b/api/tests/integration/ref/cano/permutations.py.out
@@ -3022,11 +3022,11 @@ O[14C@H]1[14C@H](O[14C@H]([14CH2]O)[14C@@H](O)[14C@@H]1O)O[14C@]1([14CH2]O)O[14C
  (#67)
 CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
  (#68)
-CC(C)(C=C)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@H](COC)C3=C[C@@]3(C)[C@@H](O)CC(C(C)COC(C)=O)=C32)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O |c:24|
+CC(C)(C=C)OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@H](C)[C@@H]3CC[C@H](COC)C3=C[C@@]3(C)[C@@H](O)CC(C(C)COC(C)=O)=C32)[C@H](O)[C@@H](OC(C)=O)[C@@H]1O
  (#69)
 C[Si](C)(C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
  (#70)
-[Na+].[Na+].[Na+].CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C([O-])=O)[C@@]2(C)CC[C@@H]1O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O |&1:6,9,11,16,18,22,26,31,35,37,39,40,42,44,46,48,49,51,53,r|
+[Na+].[Na+].[Na+].CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C([O-])=O)[C@@]2(C)CC[C@@H]1O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O
  (#71)
 OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
  (#72)
@@ -3044,11 +3044,11 @@ CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
  (#78)
 O[C@@H]1[C@@H](CO)O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
  (#79)
-CO[C@@H]1O[C@H]2COC(O[C@@H]2[C@@H](OS(=O)(=O)C2C=CC(C)=CC=2)[C@@H]1OS(=O)(=O)C1C=CC(C)=CC=1)C1C=CC=CC=1 |&1:2,4,9,10,22,r|
+CO[C@@H]1O[C@H]2COC(O[C@@H]2[C@@H](OS(=O)(=O)C2C=CC(C)=CC=2)[C@@H]1OS(=O)(=O)C1C=CC(C)=CC=1)C1C=CC=CC=1
  (#80)
 CO[C@H]1O[C@H](COC(=O)NCCCCCCC)[C@@H](O)[C@H](O)[C@H]1O
  (#81)
-N.N.N.OC(=O)[C@@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@@H](O)[C@H](O)[C@H]1O |&1:6,8,19,21,22,24,34,36,38,r|
+N.N.N.OC(=O)[C@@H]1O[C@@H](OP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H]([C@@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@@H](O)[C@H](O)[C@H]1O
  (#82)
 CCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
  (#83)
@@ -3062,7 +3062,7 @@ O[C@H]1[C@@H]2O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[
  (#87)
 CCCCCCCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
  (#88)
-[3H]C([3H])(O)[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O |&1:4,6,8,11,13,15,18,21,23,r|
+[3H]C([3H])(O)[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
  (#89)
 OC[C@H]1O[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)[C@@H](O)[C@@H]1O
  (#90)
@@ -3084,7 +3084,7 @@ CCCCCCCCCCCCCCCCCCSCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C
  (#98)
 [K+].[K+].[O-]P([O-])(=O)OC[C@H]1O[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
  (#99)
-O[C@H]1[C@H](O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O*)[C@H](O)[C@H]2O)[C@@H]1O)O[C@@H]1[C@@H](CO)O[C@H](O*)[C@H](O)[C@H]1O |$;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;X;;;;$|
+O[C@H]1[C@H](O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O*)[C@H](O)[C@H]2O)[C@@H]1O)O[C@@H]1[C@@H](CO)O[C@H](O*)[C@H](O)[C@H]1O
  (#100)
 O[C@H](CO)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O
  (#101)
@@ -3298,7 +3298,7 @@ O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@H](OC[C@H]3O[C@@H]4O[C@@H]
  (#205)
 [NH4+].CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)[C@@]2(C)CC[C@@H]1O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C([O-])=O
  (#206)
-O[C@@H]1O[C@@H]([C@@H](O)C(=O)O[Zn]OC(=O)[C@H](O)C2O[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |&1:1,3,4,13,17,19,21,23,25,27,29,r|
+O[C@@H]1O[C@@H]([C@@H](O)C(=O)O[Zn]OC(=O)[C@H](O)C2O[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
  (#207)
 O[C@H]1[C@@H](O[C@H](CO)[C@@H](O)[C@@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
  (#208)
@@ -3306,9 +3306,9 @@ CC(=O)CO[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](O[C@@H]1COC(C)=O)O[C@H]1O[C@H]
  (#209)
 OC(=O)CCC(=O)O[C@@H]1[C@@H](OC(=O)CCC(O)=O)[C@@H]2O[C@H]3O[C@H](COC(=O)CCC(O)=O)[C@@H](O[C@H]4O[C@H](COC(=O)CCC(O)=O)[C@@H](O[C@H]5O[C@H](COC(=O)CCC(O)=O)[C@@H](O[C@H]6O[C@H](COC(=O)CCC(O)=O)[C@@H](O[C@H]7O[C@H](COC(=O)CCC(O)=O)[C@@H](O[C@H]8O[C@H](COC(=O)CCC(O)=O)[C@@H](O[C@H]1O[C@@H]2COC(=O)CCC(O)=O)[C@H](OC(=O)CCC(O)=O)[C@H]8OC(=O)CCC(O)=O)[C@H](OC(=O)CCC(O)=O)[C@H]7OC(=O)CCC(O)=O)[C@H](OC(=O)CCC(O)=O)[C@H]6OC(=O)CCC(O)=O)[C@H](OC(=O)CCC(O)=O)[C@H]5OC(=O)CCC(O)=O)[C@H](OC(=O)CCC(O)=O)[C@H]4OC(=O)CCC(O)=O)[C@H](OC(=O)CCC(O)=O)[C@H]3OC(=O)CCC(O)=O
  (#210)
-O[C@@H]1[C@@H](O)[C@H](O[C@H](CO)[C@H]1O)O[C@@H]1[C@@H](CO)OC(O*)[C@H](O)[C@H]1O |$;;;;;;;;;;;;;;;;;;;Pol;;;;$|
+O[C@@H]1[C@@H](O)[C@H](O[C@H](CO)[C@H]1O)O[C@@H]1[C@@H](CO)OC(O*)[C@H](O)[C@H]1O
  (#211)
-CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])O[C@@H]2COC(C)=O)O[C@H](COC(C)=O)[C@H]1OC(C)=O |&1:4,5,10,12,13,18,23,28,35,41,r|
+CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])O[C@@H]2COC(C)=O)O[C@H](COC(C)=O)[C@H]1OC(C)=O
  (#212)
 C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
  (#213)
@@ -3322,7 +3322,7 @@ O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)O[C@H](OC[C@H]3O[C@@H]4O[C@@H]
  (#217)
 OC[C@H]1O[14C@H](OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O
  (#218)
-[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC(=O)N([C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O*)[C@H]3N(C(C)=O)S([O-])(=O)=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H](O[C@@H]2[C@H]([C@@H](O[C@@H]3[C@H](O[C@H](O*)[C@H](O)[C@H]3O)C([O-])=O)O[C@H](CO)[C@H]2O)N(C(C)=O)S([O-])(=O)=O)[C@H](O)[C@H]1O)C([O-])=O)S([O-])(=O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
+[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC(=O)N([C@@H]1[C@@H](O[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O*)[C@H]3N(C(C)=O)S([O-])(=O)=O)[C@H](O)[C@H]2O)C([O-])=O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O[C@H](O[C@@H]2[C@H]([C@@H](O[C@@H]3[C@H](O[C@H](O*)[C@H](O)[C@H]3O)C([O-])=O)O[C@H](CO)[C@H]2O)N(C(C)=O)S([O-])(=O)=O)[C@H](O)[C@H]1O)C([O-])=O)S([O-])(=O)=O
  (#219)
 CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
  (#220)
@@ -3334,13 +3334,13 @@ CCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]
  (#223)
 [3H]C([3H])(O)[C@H]1O[C@@](CO)(O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([3H])([3H])O)[C@@H](O)[C@@H]1O
  (#224)
-OC1C=C2OC(=O)C=CC2=CC=1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O |&1:13,15,18,20,22,r|
+OC1C=C2OC(=O)C=CC2=CC=1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
  (#225)
-CO[C@@H]1O[C@@H](CO[Si](C2C=CC=CC=2)(C2C=CC=CC=2)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O |&1:2,4,24,26,28,r|
+CO[C@@H]1O[C@@H](CO[Si](C2C=CC=CC=2)(C2C=CC=CC=2)C(C)(C)C)[C@H](O)[C@@H](O)[C@@H]1O
  (#226)
-CO[C@@H]1O[C@@H](COC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC |&1:2,4,14,23,32,r|
+CO[C@@H]1O[C@@H](COC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC
  (#227)
-CO[C@@H]1O[C@@H](CO[Si](C2C=CC=CC=2)(C2C=CC=CC=2)C(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |&1:2,4,24,29,34,r|
+CO[C@@H]1O[C@@H](CO[Si](C2C=CC=CC=2)(C2C=CC=CC=2)C(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
  (#228)
 [NH4+].NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(=O)(OP([O-])(O)=O)O[14C@H]2O[14C@H]([14CH2]O)[14C@@H](O)[14C@H](O)[14C@H]2O)[C@@H](O)[C@H]1O
  (#229)
@@ -3372,7 +3372,7 @@ COC(=O)[C@H]1O[C@H](OC(=N)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=
  (#242)
 [Mg+2].[O-]S([O-])(=O)=O.OC1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
  (#243)
-O[C@@H]1[C@@H](O)[C@H](O[C@H](CO)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@H](NC(=O)CNC(=O)CC(=O)N*)[C@H](O)[C@H]1O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X;;;;$|
+O[C@@H]1[C@@H](O)[C@H](O[C@H](CO)[C@H]1O)O[C@@H]1[C@@H](CO)O[C@@H](NC(=O)CNC(=O)CC(=O)N*)[C@H](O)[C@H]1O
  (#244)
 CC(=O)O[C@@H]1[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@@H](COC(=O)C(C)C)O[C@@H]1O[C@@]1(COC(C)=O)O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C
  (#245)
@@ -3406,11 +3406,11 @@ CO[C@H]1O[C@@H]([C@@H](OCC2C=CC=CC=2)[C@H](OCC2C=CC=CC=2)[C@H]1OCC1C=CC=CC=1)C(=
  (#259)
 O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@H](O[C@@H]2[C@@H](CO)OC(OC3=CNC4=CC=C(Br)C(Cl)=C34)[C@H](O)[C@H]2O)[C@@H]1O
  (#260)
-O.O[C@@H]1[C@@H](CO)O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |&1:2,3,7,9,10,12,16,22,25,27,29,31,33,r|
+O.O[C@@H]1[C@@H](CO)O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
  (#261)
 Error: stereocenters: one bond up, one bond down -- indefinite case near atom 0
  (#262)
-CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |&1:13,15,18,20,22,25,27,29,31,33,r|
+CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
  (#263)
 [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]P(O)(=O)OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](COP([O-])(O)=O)O[C@H](O[C@@H]4[C@@H](COP([O-])(O)=O)O[C@H](O[C@@H]5[C@@H](COP([O-])(O)=O)O[C@H](O[C@@H]6[C@@H](COP([O-])(O)=O)O[C@H](O[C@@H]7[C@@H](COP([O-])(O)=O)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
  (#264)
@@ -4994,18 +4994,18 @@ CN1C(NN/C=C2\C=CC(=O)C=C\2[O-])=NC2C=CC=CC1=2
  (#9)
 CN1C(NN/C=C2/C=CC(=O)C=C/2[O-])=NC2C=CC=CC1=2
  (#10)
-CC=CC(C=CC)=C(C=CC)C=CC |t:1,4,8,11|
+CC=CC(C=CC)=C(C=CC)C=CC
  (#11)
-CC=CC(C=CC)=C(C=CC)C=CC |t:1,4,8,11|
+CC=CC(C=CC)=C(C=CC)C=CC
 Database: ../../../../../data/molecules/stereo/stereo_cis_trans.sdf
  (#0)
-CC=CC(C=CC)=C(C=CC)C=CC |t:1,4,8,11|
+CC=CC(C=CC)=C(C=CC)C=CC
  (#1)
 C/C=C1/C/C(/C/1)=C\C
  (#2)
 C/C=C1/C(=C\C)/C(=C/C)/C/1=C\C
  (#3)
-C[C@@H](N)/C=C1/C(=C\[C@@H](C)N)/C(=C\[C@@H](C)N)/C/1=C\[C@@H](C)N |&1:1,7,12,17,r|
+C[C@@H](N)/C=C1/C(=C\[C@@H](C)N)/C(=C\[C@@H](C)N)/C/1=C\[C@@H](C)N
  (#4)
 CC=C(C=C(CC)CC)C=C(CC)CC
  (#5)
@@ -5018,32 +5018,32 @@ CC=C1CC(C1)=C1CC(C1)=CC
 CCC=NNC(=O)OC
 Database: molecules/complicated_cis_trans.sdf
  (#0)
-CC=CC(C=CC)=C(C=CC)C=CC |t:1,4,8,11|
+CC=CC(C=CC)=C(C=CC)C=CC
  (#1)
-CC=CC(C=CC)=C(C=CC)C=CC |t:1,4,8,11|
+CC=CC(C=CC)=C(C=CC)C=CC
  (#2)
 C/C=C/C(/C=C/S)=C(/C=C/C)\C=C\S
  (#3)
 C/C=C/C(/C=C/S)=C(\C=C\C)/C=C/S
  (#4)
-CC=CC(C=CS)=C(C=CC)C=CS |t:1,4,8,11|
+CC=CC(C=CS)=C(C=CC)C=CS
  (#5)
-CC=CC(C=CS)=C(C=CC)C=CS |t:1,4,8,11|
+CC=CC(C=CS)=C(C=CC)C=CS
 Database: molecules/complicated_cis_trans_h.sdf
  (#0)
-CC=CC(C=CC)=C(C=CC)C=CC |t:1,4,8,11|
+CC=CC(C=CC)=C(C=CC)C=CC
  (#1)
-CC=CC(C=CC)=C(C=CC)C=CC |t:1,4,8,11|
+CC=CC(C=CC)=C(C=CC)C=CC
  (#2)
 C/C=C/C(/C=C/[SH3])=C(/C=C/C)\C=C\[SH3]
  (#3)
 C/C=C/C(/C=C/[SH3])=C(\C=C\C)/C=C/[SH3]
  (#4)
-CC=CC(C=C[SH3])=C(C=CC)C=C[SH3] |t:1,4,8,11|
+CC=CC(C=C[SH3])=C(C=CC)C=C[SH3]
  (#5)
-CC=CC(C=C[SH3])=C(C=CC)C=C[SH3] |t:1,4,8,11|
+CC=CC(C=C[SH3])=C(C=CC)C=C[SH3]
  (#6)
-CC=CC(C=CC)=C(C=CC)C=CC |t:1,4,8,11|
+CC=CC(C=CC)=C(C=CC)C=CC
 Database: molecules/test_explicit_h.smi
  (#0)
 C[SH3]
diff --git a/api/tests/integration/ref/cano/ring_cis_trans.py.out b/api/tests/integration/ref/cano/ring_cis_trans.py.out
index 40114f370c..7f2d25f21d 100644
--- a/api/tests/integration/ref/cano/ring_cis_trans.py.out
+++ b/api/tests/integration/ref/cano/ring_cis_trans.py.out
@@ -1,20 +1,20 @@
 Database: ../../../../../data/molecules/stereo/ring-cis-trans.sdf
 ct1 (#0)
-C1C=CCC=CC=CC=CC=C2CCCC=CC(CC=CC=CC=CCC2)=CN1 |c:1,6,10,23,27,t:4,8,15,19,21|
+C1C=CCC=CC=CC=CC=C2CCCC=CC(CC=CC=CC=CCC2)=CN1
 ct2 (#1)
-C1=CC=CC=CC=CNC=CN1 |c:2,6,9,t:0,4|
+C1=CC=CC=CC=CNC=CN1
 ct3 (#2)
-OC1=CC=CC=CC=CNC=CN1 |c:1,3,7,10,t:5|
+OC1=CC=CC=CC=CNC=CN1
 ct4a (#3)
 CN(C)/C=C1/N=C(c2cc(Cl)ccc2N(C)C/1=O)c1ccccc1
 ct4 (#4)
 CN(C)/C=C1/N=C(C2=CC(Cl)=CC=C2N(C)C/1=O)C1C=CC=CC=1
 ct5 (#5)
-C/C=C/N(C)/C=C/SC1C=CC=CC=1.OC1=CC=CC=CC=CNC=CN1 |c:15,17,21,24,t:19|
+C/C=C/N(C)/C=C/SC1C=CC=CC=1.OC1=CC=CC=CC=CNC=CN1
 ct6 (#6)
 CN1C2C=CC(=CC=2C(=NCC1=O)C1=CC=CC=C1F)/N=[N+](\[O-])/C1=CC2C(=NCC(=O)N(C)C=2C=C1)C1=CC=CC=C1F
 cd7 (#7)
-C1=CC=CC=CC=CNC=CC=CN1 |c:0,6,t:2,4,9,11|
+C1=CC=CC=CC=CNC=CC=CN1
 ct8 (#8)
 N#CC1=CC2CC=NC=2S1=CC1=CC=CN1
 ct8a (#9)
diff --git a/api/tests/integration/ref/cano/stereo_cis_trans.py.out b/api/tests/integration/ref/cano/stereo_cis_trans.py.out
index 7e0bcecf95..6f0b5548ee 100644
--- a/api/tests/integration/ref/cano/stereo_cis_trans.py.out
+++ b/api/tests/integration/ref/cano/stereo_cis_trans.py.out
@@ -2,6 +2,10 @@
 Database: ../../../../../data/molecules/basic/zinc-slice.sdf.gz
 Database: ../../../../../data/molecules/basic/thiazolidines.sdf
 Database: ../../../../../data/molecules/basic/sugars.sdf
+Exception for #100: molfile loader: 'any' atoms are allowed only for queries
+Exception for #211: molfile loader: 'any' atoms are allowed only for queries
+Exception for #219: molfile loader: 'any' atoms are allowed only for queries
+Exception for #244: molfile loader: 'any' atoms are allowed only for queries
 Exception for #262: stereocenters: one bond up, one bond down -- indefinite case near atom 0
 Database: ../../../../../data/molecules/stereo/stereo_cis_trans.sdf
 Database: ../../../../../data/molecules/basic/helma.smi
@@ -9,6 +13,10 @@ Database: ../../../../../data/molecules/basic/helma.smi
 Database: ../../../../../data/molecules/basic/zinc-slice.sdf.gz
 Database: ../../../../../data/molecules/basic/thiazolidines.sdf
 Database: ../../../../../data/molecules/basic/sugars.sdf
+Exception for #100: molfile loader: 'any' atoms are allowed only for queries
+Exception for #211: molfile loader: 'any' atoms are allowed only for queries
+Exception for #219: molfile loader: 'any' atoms are allowed only for queries
+Exception for #244: molfile loader: 'any' atoms are allowed only for queries
 Exception for #262: stereocenters: one bond up, one bond down -- indefinite case near atom 0
 Database: ../../../../../data/molecules/stereo/stereo_cis_trans.sdf
 Database: ../../../../../data/molecules/basic/helma.smi
diff --git a/api/tests/integration/ref/deco/deco_iter.py.out b/api/tests/integration/ref/deco/deco_iter.py.out
index 558df3727a..0b221921f9 100644
--- a/api/tests/integration/ref/deco/deco_iter.py.out
+++ b/api/tests/integration/ref/deco/deco_iter.py.out
@@ -2,7 +2,6 @@ should decompose molecules with iteration api***********************************
 highlighted structure: COCc1c2c3c([nH]c2c[n]c1C(OC(C)C)=O)cccc3Oc1ccc(Cl)cc1 |ha:5,6,18,19,20,21,hb:5,19,20,21,22,23|
 molecule scaffold: c1ccccc1
 molecule with rgroups: 
-Smiles: [*:2]c1cccc%91c%921.[*:1]:%91:%92 |$_R2;;;;;;;_R1$,RG:_R1={COCc1c%91c(:[nH2]%92)c[n]c1C(=O)OC(C)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;_AP1;_AP2$|},_R2={Clc1ccc(O%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -366,7 +365,6 @@ M  END
 highlighted structure: COCc1c2c3c([nH]c2c(C(OC(C)C)=O)[n]c1)cc(Oc1ccc(Cl)cc1)cc3 |ha:5,6,18,19,28,29,hb:5,19,20,30,31,32|
 molecule scaffold: c1ccccc1
 molecule with rgroups: 
-Smiles: [*:3]c1cc%91c%92cc1.[*:1]:%91:%92 |$_R3;;;;;;;_R1$,RG:_R1={COCc1c[n]c(C(=O)OC(C)C)c(:[nH2]%91)c%921.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R3={Clc1ccc(O%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -821,7 +819,6 @@ MATCH # 1
 highlighted structure: OC1CCCCC1 |ha:1,2,3,4,5,6,hb:1,2,3,4,5,6|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:1]C1CCCCC1 |$_R1;;;;;;$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -1028,7 +1025,6 @@ MATCH # 1
 highlighted structure: OC1(CCCCC1)N |ha:1,2,3,4,5,6,hb:1,2,3,4,5,6|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:2]C1%91CCCCC1.[*:1]%91 |$_R2;;;;;;;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R2={N%91.[*:1]%91 |$;_AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -1206,7 +1202,6 @@ MATCH # 2
 highlighted structure: OC1(CCCCC1)N |ha:1,2,3,4,5,6,hb:1,2,3,4,5,6|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:2]C1%91CCCCC1.[*:1]%91 |$_R2;;;;;;;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R2={N%91.[*:1]%91 |$;_AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -1465,7 +1460,6 @@ MATCH # 1
 highlighted structure: NC1C(O)CC(C2C(N)C(N)C(N)CC2)CC1 |ha:1,2,4,5,15,16,hb:1,3,4,15,16,17|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:3]C1CC%91CCC%921.[*:2]%91.[*:1]%92 |$_R3;;;;;;;_R2;_R1$,RG:_R1={N%91.[*:1]%91 |$;_AP1$|},_R2={NC1CCC%91C(N)C1N.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={O%91.[*:1]%91 |$;_AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -1757,7 +1751,6 @@ MATCH # 2
 highlighted structure: NC1C(O)CC(C2C(N)C(N)C(N)CC2)CC1 |ha:6,7,9,11,13,14,hb:6,8,10,12,13,14|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:4]C1C%91C%92CCC%931.[*:3]%91.[*:2]%93.[*:1]%92 |$_R4;;;;;;;_R3;_R2;_R1$,RG:_R1={NC1CCC%91CC1O.[*:1]%91 |$;;;;;;;;_AP1$|},_R2={N%91.[*:1]%91 |$;_AP1$|},_R3={N%91.[*:1]%91 |$;_AP1$|},_R4={N%91.[*:1]%91 |$;_AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -2087,7 +2080,6 @@ MATCH # 3
 highlighted structure: NC1C(O)CC(C2C(N)C(N)C(N)CC2)CC1 |ha:6,7,9,11,13,14,hb:6,8,10,12,13,14|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:4]C1C%91C%92CCC%931.[*:3]%91.[*:2]%93.[*:1]%92 |$_R4;;;;;;;_R3;_R2;_R1$,RG:_R1={NC1CCC%91CC1O.[*:1]%91 |$;;;;;;;;_AP1$|},_R2={N%91.[*:1]%91 |$;_AP1$|},_R3={N%91.[*:1]%91 |$;_AP1$|},_R4={N%91.[*:1]%91 |$;_AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -2510,7 +2502,6 @@ MATCH # 1
 highlighted structure: NC1C(O)CC(C2C(N)CCCC2)CC1 |ha:1,2,4,5,13,14,hb:1,3,4,13,14,15|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:3]C1CC%91CCC%921.[*:2]%91.[*:1]%92 |$_R3;;;;;;;_R2;_R1$,RG:_R1={N%91.[*:1]%91 |$;_AP1$|},_R2={NC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|},_R3={O%91.[*:1]%91 |$;_AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -2786,7 +2777,6 @@ MATCH # 2
 highlighted structure: NC1C(O)CC(C2C(N)CCCC2)CC1 |ha:6,7,9,10,11,12,hb:6,8,9,10,11,12|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:3]C1CCCCC%911.[*:1]%91 |$_R3;;;;;;;_R1$,RG:_R1={NC1CCC%91CC1O.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={N%91.[*:1]%91 |$;_AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -3024,7 +3014,6 @@ MATCH # 3
 highlighted structure: NC1C(O)CC(C2C(N)CCCC2)CC1 |ha:6,7,9,10,11,12,hb:6,8,9,10,11,12|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:3]C1CCCCC%911.[*:1]%91 |$_R3;;;;;;;_R1$,RG:_R1={N%91.[*:1]%91 |$;_AP1$|},_R3={NC1CCC%91CC1O.[*:1]%91 |$;;;;;;;;_AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -3349,7 +3338,6 @@ MATCH # 1
 highlighted structure: NC1CCCCC1 |ha:1,2,3,4,5,6,hb:1,2,3,4,5,6|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:1]C1CCCCC1 |$_R1;;;;;;$,RG:_R1={N%91.[*:1]%91 |$;_AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -3481,7 +3469,6 @@ MATCH # 1
 highlighted structure: C1CCCC(O)C1 |ha:0,1,2,3,4,6,hb:0,1,2,3,5,6|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:1]C1CCCCC1 |$_R1;;;;;;$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -3688,7 +3675,6 @@ MATCH # 1
 highlighted structure: NC1CC(O)CCC1 |ha:1,2,3,5,6,7,hb:1,2,4,5,6,7|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:4]C1CC%91CCC1.[*:3]%91 |$_R4;;;;;;;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={N%91.[*:1]%91 |$;_AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -3866,7 +3852,6 @@ MATCH # 2
 highlighted structure: NC1CC(O)CCC1 |ha:1,2,3,5,6,7,hb:1,2,4,5,6,7|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:4]C1CC%91CCC1.[*:3]%91 |$_R4;;;;;;;_R3$,RG:_R3={N%91.[*:1]%91 |$;_AP1$|},_R4={O%91.[*:1]%91 |$;_AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -4125,7 +4110,6 @@ MATCH # 1
 highlighted structure: NC1CC(C2CC(O)CCC2)CCC1 |ha:1,2,3,11,12,13,hb:1,2,11,12,13,14|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:4]C1CC%91CCC1.[*:3]%91 |$_R4;;;;;;;_R3$,RG:_R3={OC1CC%91CCC1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={N%91.[*:1]%91 |$;_AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -4355,7 +4339,6 @@ MATCH # 2
 highlighted structure: NC1CC(C2CC(O)CCC2)CCC1 |ha:1,2,3,11,12,13,hb:1,2,11,12,13,14|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:4]C1CC%91CCC1.[*:3]%91 |$_R4;;;;;;;_R3$,RG:_R3={N%91.[*:1]%91 |$;_AP1$|},_R4={OC1CC%91CCC1.[*:1]%91 |$;;;;;;;_AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -4585,7 +4568,6 @@ MATCH # 3
 highlighted structure: NC1CC(C2CC(O)CCC2)CCC1 |ha:4,5,6,8,9,10,hb:4,5,7,8,9,10|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:4]C1CC%91CCC1.[*:3]%91 |$_R4;;;;;;;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={NC1CC%91CCC1.[*:1]%91 |$;;;;;;;_AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -4815,7 +4797,6 @@ MATCH # 4
 highlighted structure: NC1CC(C2CC(O)CCC2)CCC1 |ha:4,5,6,8,9,10,hb:4,5,7,8,9,10|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:4]C1CC%91CCC1.[*:3]%91 |$_R4;;;;;;;_R3$,RG:_R3={NC1CC%91CCC1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={O%91.[*:1]%91 |$;_AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -5207,7 +5188,6 @@ MATCH # 1
 highlighted structure: OC1(CCCCC1)N |ha:1,2,3,4,5,6,hb:1,2,3,4,5,6|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:2]C1%91CCCCC1.[*:1]%91 |$_R2;;;;;;;_R1$,RG:_R1={O* |$;AP1$|},_R2={N* |$;AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -5395,7 +5375,6 @@ MATCH # 2
 highlighted structure: OC1(CCCCC1)N |ha:1,2,3,4,5,6,hb:1,2,3,4,5,6|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:2]C1%91CCCCC1.[*:1]%91 |$_R2;;;;;;;_R1$,RG:_R1={O* |$;AP1$|},_R2={N* |$;AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
@@ -5583,7 +5562,6 @@ MATCH # 1
 highlighted structure: O=C1CCCCC1 |ha:1,2,3,4,5,6,hb:1,2,3,4,5,6|
 molecule scaffold: C1CCCCC1
 molecule with rgroups: 
-Smiles: [*:2]=C1CCCCC1 |$_R2;;;;;;$,RG:_R2={O=* |$;AP1$|}|
 Format: 2000
 $MDL  REV  1 0100000000
 $MOL
diff --git a/api/tests/integration/ref/deco/deco_matches.py.out b/api/tests/integration/ref/deco/deco_matches.py.out
index fdfa7aef58..91b9c3b0d5 100644
--- a/api/tests/integration/ref/deco/deco_matches.py.out
+++ b/api/tests/integration/ref/deco/deco_matches.py.out
@@ -2,7 +2,7 @@ should add correct disconnected match to the full scaffold**********************
 MATCH # 1
 highlighted structure: CCCCOCCCCCNCCC |ha:0,1,2,3,4,7,8,9,10,11,hb:0,1,2,3,7,8,9,10|
 molecule with rgroups: 
-Smiles: CCCCO%91.[*:2]CNCCC%92.[*:1]%91%92 |$;;;;;_R2;;;;;;_R1$,RG:_R1={C%91C%92.[*:1]%91.[*:2]%92 |$;;_AP1;_AP2$|},_R2={CC%91.[*:1]%91 |$;;_AP1$|}|
+Smiles: CCCCO%91.C%92CCNC%93.[*:1]%92%91.[*:2]%93 |$;;;;;;;;;;_R1;_R2$,RG:_R1={C%91C%92.[*:2]%91.[*:1]%92 |$;;_AP2;_AP1$|},_R2={C%91C.[*:1]%91 |$;;_AP1$|}|
 Format: auto
 $MDL  REV  1 0100000000
 $MOL
@@ -92,7 +92,7 @@ M  END
 MATCH # 2
 highlighted structure: CCCCOCCCCCNCCC |ha:0,1,2,3,4,9,10,11,12,13,hb:0,1,2,3,9,10,11,12|
 molecule with rgroups: 
-Smiles: CCCCO%91.CCCNC%92.[*:1]%91%92 |$;;;;;;;;;;_R1$,RG:_R1={C%91CCC%92.[*:1]%91.[*:2]%92 |$;;;;_AP1;_AP2$|}|
+Smiles: CCCCO%91.C%92NCCC.[*:1]%92%91 |$;;;;;;;;;;_R1$,RG:_R1={C%91CCC%92.[*:2]%91.[*:1]%92 |$;;;;_AP2;_AP1$|}|
 Format: auto
 $MDL  REV  1 0100000000
 $MOL
@@ -165,7 +165,7 @@ M  END
 MATCH # 3
 highlighted structure: CCCCOCCCCCNCCC |ha:4,5,6,7,8,9,10,11,12,13,hb:4,5,6,7,9,10,11,12|
 molecule with rgroups: 
-Smiles: CCCNC%91.[*:1]OCCCC%92.[*:2]%92%91 |$;;;;;_R1;;;;;;_R2$,RG:_R1={CCCC%91.[*:1]%91 |$;;;;_AP1$|},|
+Smiles: O%91CCCC%92.C%93NCCC.[*:1]%91.[*:2]%93%92 |$;;;;;;;;;;_R1;_R2$,RG:_R1={CCCC%91.[*:1]%91 |$;;;;_AP1$|},|
 Format: auto
 $MDL  REV  1 0100000000
 $MOL
diff --git a/api/tests/integration/ref/deco/deco_sdf.py.out b/api/tests/integration/ref/deco/deco_sdf.py.out
index 7039434b14..7ad2e864f8 100644
--- a/api/tests/integration/ref/deco/deco_sdf.py.out
+++ b/api/tests/integration/ref/deco/deco_sdf.py.out
@@ -2,121 +2,121 @@ caught Scaffold detection: scaffold detection exact searching max iteration limi
 scaffold: N1(C(SCC1C(=O)NC)C)C(C)=O
 full scaffold: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:3]%91.[*:4]%92.[*:5]%93 |$;;;;;;;;;;;;;_R1;_R2;_R3;_R4;_R5$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,37,hb:0,1,2,3,4,5,6,7,8,13,20,21,40|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:4]%91.[*:3]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:3]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R3;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,22,23,36|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:4]%91.[*:3]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC%91.[*:1]%91 |$;;;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:4]%91.[*:3]%92 |$;;;;;;;;;;;;;_R1;_R2;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91CO.[*:1]%91 |$;;;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,22,23,37|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:4]%91.[*:3]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC%91.[*:1]%91 |$;;;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:4]%91.[*:3]%92 |$;;;;;;;;;;;;;_R1;_R2;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91CO.[*:1]%91 |$;;;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,12,19,20,34|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:4]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R4;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:4]%91 |$;;;;;;;;;;;;;_R1;_R2;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #4
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,28,hb:0,1,2,3,4,5,6,7,8,17,26,27,31|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:4]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R4;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R4={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:4]%91 |$;;;;;;;;;;;;;_R1;_R2;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R4={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,38,hb:0,1,2,3,4,5,6,7,8,23,32,33,43|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:4]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R4;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:4]%91 |$;;;;;;;;;;;;;_R1;_R2;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #4
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,28,hb:0,1,2,3,4,5,6,7,8,12,21,22,32|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:4]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R4;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:4]%91 |$;;;;;;;;;;;;;_R1;_R2;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #4
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,31,hb:0,1,2,3,4,5,6,7,8,13,20,21,34|
-decomposed molecule: O=C(NC%91%92)C1CSC(c%93)N1C(=O)C%94.[*:4]%91.[*:3]%92.[*:2]%94.[*:1]:%93 |$;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={OCC%91.[*:1]%91 |$;;;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:4]%91.[*:3]%92 |$;;;;;;;;;;;;;_R1;_R2;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91CO.[*:1]%91 |$;;;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,11,18,19,33|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:4]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R4;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:4]%91 |$;;;;;;;;;;;;;_R1;_R2;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #4
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,30,hb:0,1,2,3,4,5,6,7,8,13,20,21,32|
-decomposed molecule: O=C(NC%91%92)C1CSC(c%93)N1C(=O)C%94.[*:4]%91.[*:3]%92.[*:2]%94.[*:1]:%93 |$;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={OCC%91.[*:1]%91 |$;;;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:4]%91.[*:3]%92 |$;;;;;;;;;;;;;_R1;_R2;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91CO.[*:1]%91 |$;;;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,29,hb:0,1,2,3,4,5,6,7,8,11,18,19,30|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:4]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R4;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R4={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:4]%91 |$;;;;;;;;;;;;;_R1;_R2;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R4={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #4
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,24,hb:0,1,2,3,4,5,6,7,8,12,21,22,26|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:4]%91.[*:3]%92.[*:5]%93 |$;;;;;;;;;;;;;_R1;_R2;_R4;_R3;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -124,34 +124,34 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,34,hb:0,1,2,3,4,5,6,7,8,15,22,23,36|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,34,hb:0,1,2,3,4,5,6,7,8,15,22,23,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,27,hb:0,1,2,3,4,5,6,7,8,15,22,23,28|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,23,hb:0,1,2,3,4,5,6,7,8,12,19,20,25|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
@@ -160,454 +160,454 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,12,19,20,36|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,34|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,45,hb:0,1,2,3,4,5,6,7,8,23,30,31,50|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,31,hb:0,1,2,3,4,5,6,7,8,13,20,21,34|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,26,27,41|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,33,hb:0,1,2,3,4,5,6,7,8,15,24,25,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,29,hb:0,1,2,3,4,5,6,7,8,11,20,21,32|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,35,hb:0,1,2,3,4,5,6,7,8,12,21,22,41|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,32,hb:0,1,2,3,4,5,6,7,8,13,20,21,34|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,34,hb:0,1,2,3,4,5,6,7,8,17,24,25,36|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,35|
-decomposed molecule: O=C(NC%91%92)C1CSC(c%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]:%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,31,hb:0,1,2,3,4,5,6,7,8,16,23,24,34|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,34,hb:0,1,2,3,4,5,6,7,8,11,18,19,38|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,39|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,32,hb:0,1,2,3,4,5,6,7,8,13,22,23,36|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,35|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,42,hb:0,1,2,3,4,5,6,7,8,23,30,31,45|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,11,18,19,34|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,26,hb:0,1,2,3,4,5,6,7,8,13,22,23,28|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,37,hb:0,1,2,3,4,5,6,7,8,23,30,31,41|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,26,27,40|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,33,hb:0,1,2,3,4,5,6,7,8,16,25,26,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,30,hb:0,1,2,3,4,5,6,7,8,13,22,23,33|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,22,23,39|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,35|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,31,hb:0,1,2,3,4,5,6,7,8,15,22,23,33|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,31,hb:0,1,2,3,4,5,6,7,8,11,18,19,33|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,23,hb:0,1,2,3,4,5,6,7,8,12,19,20,24|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,33,hb:0,1,2,3,4,5,6,7,8,17,26,27,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,42,hb:0,1,2,3,4,5,6,7,8,23,32,33,47|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,27,hb:0,1,2,3,4,5,6,7,8,11,18,19,29|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,35|
-decomposed molecule: O=C(NC%91%92)C1CSC(c%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]:%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,39,hb:0,1,2,3,4,5,6,7,8,23,30,31,44|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,36,hb:0,1,2,3,4,5,6,7,8,13,20,21,40|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,31,hb:0,1,2,3,4,5,6,7,8,15,22,23,33|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,27,hb:0,1,2,3,4,5,6,7,8,15,24,25,30|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,32,hb:0,1,2,3,4,5,6,7,8,15,22,23,36|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,41,hb:0,1,2,3,4,5,6,7,8,23,30,31,45|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,27,hb:0,1,2,3,4,5,6,7,8,11,18,19,29|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,33,hb:0,1,2,3,4,5,6,7,8,15,22,23,36|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,30,hb:0,1,2,3,4,5,6,7,8,13,20,21,31|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,34,hb:0,1,2,3,4,5,6,7,8,16,23,24,38|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,12,19,20,33|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,39|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,32,hb:0,1,2,3,4,5,6,7,8,17,24,25,35|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,12,19,20,36|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,37,hb:0,1,2,3,4,5,6,7,8,16,23,24,39|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,43,hb:0,1,2,3,4,5,6,7,8,23,30,31,47|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,32,hb:0,1,2,3,4,5,6,7,8,12,21,22,36|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -615,30 +615,30 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,35,hb:0,1,2,3,4,5,6,7,8,11,20,21,40|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,34,hb:0,1,2,3,4,5,6,7,8,15,24,25,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,29,hb:0,1,2,3,4,5,6,7,8,12,19,20,30|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -646,16 +646,16 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,26,27,43|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,33,hb:0,1,2,3,4,5,6,7,8,23,30,31,36|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
@@ -664,52 +664,52 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,32,hb:0,1,2,3,4,5,6,7,8,23,30,31,35|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,29,hb:0,1,2,3,4,5,6,7,8,12,19,20,31|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,41,hb:0,1,2,3,4,5,6,7,8,23,32,33,46|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,40|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,26,27,42|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,23,hb:0,1,2,3,4,5,6,7,8,11,18,19,24|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
@@ -718,30 +718,30 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,33,hb:0,1,2,3,4,5,6,7,8,17,26,27,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,28,hb:0,1,2,3,4,5,6,7,8,11,20,21,31|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,33,hb:0,1,2,3,4,5,6,7,8,12,21,22,36|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -749,84 +749,84 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,39|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,11,20,21,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,32,hb:0,1,2,3,4,5,6,7,8,17,24,25,35|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,36,hb:0,1,2,3,4,5,6,7,8,15,24,25,41|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,22,hb:0,1,2,3,4,5,6,7,8,11,18,19,23|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,32,hb:0,1,2,3,4,5,6,7,8,15,24,25,36|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,33,hb:0,1,2,3,4,5,6,7,8,17,24,25,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,35|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,36,hb:0,1,2,3,4,5,6,7,8,12,21,22,41|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -834,39 +834,39 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,12,21,22,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,28,hb:0,1,2,3,4,5,6,7,8,12,19,20,30|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,37,hb:0,1,2,3,4,5,6,7,8,13,20,21,40|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,32,hb:0,1,2,3,4,5,6,7,8,12,21,22,35|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -874,84 +874,84 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,26,27,42|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,35,hb:0,1,2,3,4,5,6,7,8,15,22,23,38|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,43,hb:0,1,2,3,4,5,6,7,8,23,32,33,49|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,22,23,36|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,40,hb:0,1,2,3,4,5,6,7,8,17,24,25,44|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,37,hb:0,1,2,3,4,5,6,7,8,16,25,26,41|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,30,hb:0,1,2,3,4,5,6,7,8,11,18,19,32|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,38,hb:0,1,2,3,4,5,6,7,8,23,32,33,43|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,30,hb:0,1,2,3,4,5,6,7,8,12,21,22,33|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -959,254 +959,254 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,32,hb:0,1,2,3,4,5,6,7,8,13,20,21,34|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,27,hb:0,1,2,3,4,5,6,7,8,16,23,24,28|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,35,hb:0,1,2,3,4,5,6,7,8,16,23,24,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,35,hb:0,1,2,3,4,5,6,7,8,15,22,23,39|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,25,hb:0,1,2,3,4,5,6,7,8,13,22,23,27|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,32,hb:0,1,2,3,4,5,6,7,8,11,18,19,33|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,32,hb:0,1,2,3,4,5,6,7,8,13,20,21,35|
-decomposed molecule: O=C(NC%91%92)C1CSC(c%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]:%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,35,hb:0,1,2,3,4,5,6,7,8,16,25,26,40|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,26,27,41|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,36,hb:0,1,2,3,4,5,6,7,8,16,23,24,40|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,32,hb:0,1,2,3,4,5,6,7,8,16,25,26,36|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,37,hb:0,1,2,3,4,5,6,7,8,17,26,27,41|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,34,hb:0,1,2,3,4,5,6,7,8,13,20,21,35|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,28,hb:0,1,2,3,4,5,6,7,8,11,20,21,31|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,29,hb:0,1,2,3,4,5,6,7,8,12,19,20,33|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,31,hb:0,1,2,3,4,5,6,7,8,13,22,23,34|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,34,hb:0,1,2,3,4,5,6,7,8,17,26,27,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,24,hb:0,1,2,3,4,5,6,7,8,11,18,19,24|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,28,hb:0,1,2,3,4,5,6,7,8,12,19,20,30|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,34,hb:0,1,2,3,4,5,6,7,8,23,32,33,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,40,hb:0,1,2,3,4,5,6,7,8,17,26,27,46|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,30,hb:0,1,2,3,4,5,6,7,8,15,22,23,33|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,29,hb:0,1,2,3,4,5,6,7,8,17,24,25,30|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,31,hb:0,1,2,3,4,5,6,7,8,15,24,25,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,42,hb:0,1,2,3,4,5,6,7,8,23,30,31,47|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,35,hb:0,1,2,3,4,5,6,7,8,17,26,27,40|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,34,hb:0,1,2,3,4,5,6,7,8,12,19,20,35|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]=%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]=%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -1214,12 +1214,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,34,hb:0,1,2,3,4,5,6,7,8,12,21,22,38|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -1227,117 +1227,117 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,30,hb:0,1,2,3,4,5,6,7,8,13,22,23,33|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,34,hb:0,1,2,3,4,5,6,7,8,13,22,23,37|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,32,hb:0,1,2,3,4,5,6,7,8,13,20,21,34|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,34,hb:0,1,2,3,4,5,6,7,8,12,19,20,39|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,35,hb:0,1,2,3,4,5,6,7,8,15,22,23,39|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,30,hb:0,1,2,3,4,5,6,7,8,11,20,21,34|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,22,23,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,31,hb:0,1,2,3,4,5,6,7,8,16,23,24,34|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,11,20,21,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,31,hb:0,1,2,3,4,5,6,7,8,11,18,19,33|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,22,23,36|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,33,hb:0,1,2,3,4,5,6,7,8,12,21,22,36|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -1345,131 +1345,131 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,29,hb:0,1,2,3,4,5,6,7,8,13,20,21,31|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,30,hb:0,1,2,3,4,5,6,7,8,12,21,22,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,31,hb:0,1,2,3,4,5,6,7,8,13,20,21,32|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,22,23,39|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,35,hb:0,1,2,3,4,5,6,7,8,17,24,25,38|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,39|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,33,hb:0,1,2,3,4,5,6,7,8,15,22,23,37|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,11,18,19,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,12,21,22,36|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,34,hb:0,1,2,3,4,5,6,7,8,15,22,23,37|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,42,hb:0,1,2,3,4,5,6,7,8,23,30,31,47|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,34,hb:0,1,2,3,4,5,6,7,8,15,22,23,37|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,12,19,20,33|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,23,hb:0,1,2,3,4,5,6,7,8,12,19,20,24|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(c%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]:%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -1477,129 +1477,129 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,32,hb:0,1,2,3,4,5,6,7,8,13,22,23,36|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,35,hb:0,1,2,3,4,5,6,7,8,17,24,25,39|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,12,21,22,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,41|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,35,hb:0,1,2,3,4,5,6,7,8,16,23,24,38|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,34,hb:0,1,2,3,4,5,6,7,8,13,20,21,36|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,39,hb:0,1,2,3,4,5,6,7,8,23,32,33,44|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,29,hb:0,1,2,3,4,5,6,7,8,11,18,19,32|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,26,27,40|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,24,25,40|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,32,hb:0,1,2,3,4,5,6,7,8,11,20,21,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,36|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,24,hb:0,1,2,3,4,5,6,7,8,12,19,20,24|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -1607,30 +1607,30 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,25,hb:0,1,2,3,4,5,6,7,8,13,20,21,26|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,37,hb:0,1,2,3,4,5,6,7,8,16,25,26,42|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,34,hb:0,1,2,3,4,5,6,7,8,12,21,22,38|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -1638,30 +1638,30 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,37,hb:0,1,2,3,4,5,6,7,8,17,26,27,41|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,33,hb:0,1,2,3,4,5,6,7,8,15,22,23,36|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,34|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(c%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]:%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -1669,50 +1669,50 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,22,23,39|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,26,27,43|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,30,hb:0,1,2,3,4,5,6,7,8,13,20,21,31|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,35,hb:0,1,2,3,4,5,6,7,8,17,26,27,40|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,35,hb:0,1,2,3,4,5,6,7,8,12,19,20,39|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(c%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]:%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -1720,12 +1720,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,33,hb:0,1,2,3,4,5,6,7,8,12,19,20,35|
-decomposed molecule: O=C(C%91)N1C(c%92)SCC1C(=O)NC%93%94%95.[*:5]%93.[*:4]%94.[*:3]%95.[*:2]=%91.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]=%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -1733,57 +1733,57 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,42,hb:0,1,2,3,4,5,6,7,8,23,32,33,47|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,37,hb:0,1,2,3,4,5,6,7,8,17,26,27,41|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,35,hb:0,1,2,3,4,5,6,7,8,17,24,25,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,35,hb:0,1,2,3,4,5,6,7,8,17,24,25,39|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,31,hb:0,1,2,3,4,5,6,7,8,15,22,23,34|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,28,hb:0,1,2,3,4,5,6,7,8,12,19,20,30|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(c%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]:%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -1791,131 +1791,131 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,34,hb:0,1,2,3,4,5,6,7,8,13,22,23,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,43,hb:0,1,2,3,4,5,6,7,8,23,32,33,48|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,39|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,35,hb:0,1,2,3,4,5,6,7,8,15,24,25,39|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,25,hb:0,1,2,3,4,5,6,7,8,15,22,23,27|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,33,hb:0,1,2,3,4,5,6,7,8,17,26,27,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,24,hb:0,1,2,3,4,5,6,7,8,12,19,20,25|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,12,21,22,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,42,hb:0,1,2,3,4,5,6,7,8,23,30,31,46|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,25,hb:0,1,2,3,4,5,6,7,8,13,20,21,25|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,39,hb:0,1,2,3,4,5,6,7,8,17,24,25,44|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,28,hb:0,1,2,3,4,5,6,7,8,17,24,25,29|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,33,hb:0,1,2,3,4,5,6,7,8,15,22,23,36|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,33|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -1923,41 +1923,41 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,24,25,40|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,31,hb:0,1,2,3,4,5,6,7,8,13,20,21,32|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,32,hb:0,1,2,3,4,5,6,7,8,11,18,19,35|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,29,hb:0,1,2,3,4,5,6,7,8,12,21,22,32|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -1965,12 +1965,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,28,hb:0,1,2,3,4,5,6,7,8,12,19,20,30|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(c%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]:%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -1978,230 +1978,230 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,45,hb:0,1,2,3,4,5,6,7,8,23,32,33,52|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,20,21,36|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,30,hb:0,1,2,3,4,5,6,7,8,12,19,20,33|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,26,27,43|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,39,hb:0,1,2,3,4,5,6,7,8,16,25,26,45|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,36,hb:0,1,2,3,4,5,6,7,8,15,22,23,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,33,hb:0,1,2,3,4,5,6,7,8,17,24,25,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,11,18,19,32|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,40|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,30,hb:0,1,2,3,4,5,6,7,8,12,19,20,34|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,32,hb:0,1,2,3,4,5,6,7,8,16,25,26,36|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,34,hb:0,1,2,3,4,5,6,7,8,13,20,21,37|
-decomposed molecule: O=C(NC%91%92)C1CSC(c%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]:%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,35,hb:0,1,2,3,4,5,6,7,8,15,22,23,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,24,hb:0,1,2,3,4,5,6,7,8,12,21,22,27|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,23,hb:0,1,2,3,4,5,6,7,8,11,18,19,23|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,30,hb:0,1,2,3,4,5,6,7,8,13,20,21,32|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,36,hb:0,1,2,3,4,5,6,7,8,16,23,24,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,36,hb:0,1,2,3,4,5,6,7,8,15,24,25,40|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,32,hb:0,1,2,3,4,5,6,7,8,11,18,19,34|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,32,hb:0,1,2,3,4,5,6,7,8,13,20,21,34|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,34,hb:0,1,2,3,4,5,6,7,8,15,22,23,36|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,28,hb:0,1,2,3,4,5,6,7,8,16,25,26,31|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,28,hb:0,1,2,3,4,5,6,7,8,17,24,25,30|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,35,hb:0,1,2,3,4,5,6,7,8,11,18,19,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,33,hb:0,1,2,3,4,5,6,7,8,12,19,20,34|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -2209,322 +2209,322 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,27,hb:0,1,2,3,4,5,6,7,8,16,25,26,30|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,40,hb:0,1,2,3,4,5,6,7,8,17,24,25,44|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,31,hb:0,1,2,3,4,5,6,7,8,12,19,20,34|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,42,hb:0,1,2,3,4,5,6,7,8,23,30,31,45|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,30,hb:0,1,2,3,4,5,6,7,8,12,19,20,33|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,34,hb:0,1,2,3,4,5,6,7,8,13,20,21,37|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,26,hb:0,1,2,3,4,5,6,7,8,13,20,21,26|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,40,hb:0,1,2,3,4,5,6,7,8,17,26,27,46|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,32,hb:0,1,2,3,4,5,6,7,8,12,21,22,36|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,34,hb:0,1,2,3,4,5,6,7,8,17,26,27,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,32,hb:0,1,2,3,4,5,6,7,8,12,21,22,36|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,11,20,21,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,39|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,35,hb:0,1,2,3,4,5,6,7,8,15,22,23,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,32,hb:0,1,2,3,4,5,6,7,8,16,23,24,35|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,32,hb:0,1,2,3,4,5,6,7,8,15,22,23,34|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,37,hb:0,1,2,3,4,5,6,7,8,17,26,27,41|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,26,27,40|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,34,hb:0,1,2,3,4,5,6,7,8,23,30,31,36|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,20,21,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,11,18,19,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,31,hb:0,1,2,3,4,5,6,7,8,13,22,23,34|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,30,hb:0,1,2,3,4,5,6,7,8,11,18,19,32|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,36,hb:0,1,2,3,4,5,6,7,8,16,23,24,40|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,38,hb:0,1,2,3,4,5,6,7,8,16,23,24,43|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,32,hb:0,1,2,3,4,5,6,7,8,11,20,21,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,32,hb:0,1,2,3,4,5,6,7,8,16,23,24,34|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,35|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,28,hb:0,1,2,3,4,5,6,7,8,17,24,25,30|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,35,hb:0,1,2,3,4,5,6,7,8,16,25,26,39|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,43,hb:0,1,2,3,4,5,6,7,8,23,30,31,46|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,33,hb:0,1,2,3,4,5,6,7,8,16,23,24,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,24,25,41|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,33,hb:0,1,2,3,4,5,6,7,8,17,24,25,36|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,33|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -2532,95 +2532,95 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,28,hb:0,1,2,3,4,5,6,7,8,17,24,25,29|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,34|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,29,hb:0,1,2,3,4,5,6,7,8,13,20,21,31|
-decomposed molecule: O=C(NC%91%92)C1CSC(c%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]:%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,34,hb:0,1,2,3,4,5,6,7,8,15,24,25,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,41|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,28,hb:0,1,2,3,4,5,6,7,8,12,19,20,31|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,24,25,41|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,38,hb:0,1,2,3,4,5,6,7,8,15,24,25,44|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,35,hb:0,1,2,3,4,5,6,7,8,17,24,25,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,29,hb:0,1,2,3,4,5,6,7,8,12,21,22,32|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -2628,86 +2628,86 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,34|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,40,hb:0,1,2,3,4,5,6,7,8,23,30,31,45|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,30,hb:0,1,2,3,4,5,6,7,8,13,20,21,31|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,26,hb:0,1,2,3,4,5,6,7,8,13,20,21,26|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,32,hb:0,1,2,3,4,5,6,7,8,11,18,19,35|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,34,hb:0,1,2,3,4,5,6,7,8,16,23,24,37|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,26,27,43|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,29,hb:0,1,2,3,4,5,6,7,8,12,21,22,33|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,29,hb:0,1,2,3,4,5,6,7,8,12,19,20,30|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -2715,77 +2715,77 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,25,hb:0,1,2,3,4,5,6,7,8,13,20,21,25|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,38,hb:0,1,2,3,4,5,6,7,8,23,30,31,41|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,35,hb:0,1,2,3,4,5,6,7,8,16,25,26,39|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,35,hb:0,1,2,3,4,5,6,7,8,16,23,24,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,38,hb:0,1,2,3,4,5,6,7,8,15,22,23,42|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,24,hb:0,1,2,3,4,5,6,7,8,13,20,21,25|
-decomposed molecule: O=C(NC%91%92)C1CSC(c%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]:%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,36,hb:0,1,2,3,4,5,6,7,8,15,22,23,39|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,29,hb:0,1,2,3,4,5,6,7,8,12,19,20,31|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(c%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]:%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -2793,137 +2793,137 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,34,hb:0,1,2,3,4,5,6,7,8,13,22,23,37|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,33,hb:0,1,2,3,4,5,6,7,8,17,26,27,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,28,hb:0,1,2,3,4,5,6,7,8,16,23,24,29|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,20,21,36|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]=%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]=%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,26,hb:0,1,2,3,4,5,6,7,8,16,23,24,28|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,40,hb:0,1,2,3,4,5,6,7,8,23,30,31,44|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,34,hb:0,1,2,3,4,5,6,7,8,13,20,21,35|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,39|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,25,hb:0,1,2,3,4,5,6,7,8,13,22,23,27|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,41|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,36,hb:0,1,2,3,4,5,6,7,8,15,22,23,39|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,36,hb:0,1,2,3,4,5,6,7,8,16,25,26,40|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,34,hb:0,1,2,3,4,5,6,7,8,17,24,25,38|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,34|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(c%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]:%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -2931,12 +2931,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,31,hb:0,1,2,3,4,5,6,7,8,12,19,20,33|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(c%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]:%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -2944,84 +2944,84 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,28,hb:0,1,2,3,4,5,6,7,8,11,18,19,29|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,20,21,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,39,hb:0,1,2,3,4,5,6,7,8,17,24,25,44|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,27,hb:0,1,2,3,4,5,6,7,8,16,23,24,29|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,43,hb:0,1,2,3,4,5,6,7,8,23,32,33,49|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,39|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,33,hb:0,1,2,3,4,5,6,7,8,17,24,25,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,34|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -3029,30 +3029,30 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,33,hb:0,1,2,3,4,5,6,7,8,23,32,33,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,35,hb:0,1,2,3,4,5,6,7,8,16,23,24,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,33,hb:0,1,2,3,4,5,6,7,8,12,19,20,34|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -3060,124 +3060,124 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,26,hb:0,1,2,3,4,5,6,7,8,15,22,23,28|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,37,hb:0,1,2,3,4,5,6,7,8,15,22,23,42|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,32,hb:0,1,2,3,4,5,6,7,8,13,20,21,34|
-decomposed molecule: O=C(NC%91%92)C1CSC(c%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]:%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,34,hb:0,1,2,3,4,5,6,7,8,13,22,23,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,41,hb:0,1,2,3,4,5,6,7,8,23,32,33,47|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,23,hb:0,1,2,3,4,5,6,7,8,11,20,21,25|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,39|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,35,hb:0,1,2,3,4,5,6,7,8,17,24,25,38|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,20,21,37|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,34,hb:0,1,2,3,4,5,6,7,8,16,23,24,37|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,12,19,20,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,27,hb:0,1,2,3,4,5,6,7,8,17,24,25,29|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,31,hb:0,1,2,3,4,5,6,7,8,12,21,22,35|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -3185,43 +3185,43 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,31,hb:0,1,2,3,4,5,6,7,8,12,19,20,34|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,41,hb:0,1,2,3,4,5,6,7,8,23,30,31,45|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,40,hb:0,1,2,3,4,5,6,7,8,23,30,31,44|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,28,hb:0,1,2,3,4,5,6,7,8,12,21,22,32|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,24,hb:0,1,2,3,4,5,6,7,8,12,19,20,25|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(c%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]:%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
@@ -3234,12 +3234,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,33,hb:0,1,2,3,4,5,6,7,8,12,19,20,36|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(c%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]:%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -3247,12 +3247,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,31,hb:0,1,2,3,4,5,6,7,8,12,19,20,33|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -3260,95 +3260,95 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,35,hb:0,1,2,3,4,5,6,7,8,17,24,25,38|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,41,hb:0,1,2,3,4,5,6,7,8,23,30,31,44|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,37,hb:0,1,2,3,4,5,6,7,8,13,22,23,42|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,41,hb:0,1,2,3,4,5,6,7,8,23,30,31,45|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,39|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,37,hb:0,1,2,3,4,5,6,7,8,16,25,26,42|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,11,20,21,34|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,24,hb:0,1,2,3,4,5,6,7,8,13,20,21,25|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,30,hb:0,1,2,3,4,5,6,7,8,12,19,20,33|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(c%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]:%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -3356,79 +3356,79 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,11,18,19,32|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,32,hb:0,1,2,3,4,5,6,7,8,13,20,21,35|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,34|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,32,hb:0,1,2,3,4,5,6,7,8,13,20,21,34|
-decomposed molecule: O=C(NC%91%92)C1CSC(c%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]:%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,33,hb:0,1,2,3,4,5,6,7,8,23,30,31,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,22,23,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,27,hb:0,1,2,3,4,5,6,7,8,17,24,25,29|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,31,hb:0,1,2,3,4,5,6,7,8,12,19,20,33|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(c%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]:%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -3436,41 +3436,41 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,32,hb:0,1,2,3,4,5,6,7,8,17,24,25,35|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,36,hb:0,1,2,3,4,5,6,7,8,13,20,21,40|
-decomposed molecule: O=C(NC%91%92)C1CSC(c%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]:%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,34,hb:0,1,2,3,4,5,6,7,8,16,23,24,37|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,32,hb:0,1,2,3,4,5,6,7,8,12,21,22,35|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -3478,75 +3478,75 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,22,23,36|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,40,hb:0,1,2,3,4,5,6,7,8,23,32,33,46|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,35,hb:0,1,2,3,4,5,6,7,8,17,24,25,38|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,30,hb:0,1,2,3,4,5,6,7,8,11,18,19,33|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,40,hb:0,1,2,3,4,5,6,7,8,23,30,31,44|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,23,hb:0,1,2,3,4,5,6,7,8,12,21,22,26|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,34,hb:0,1,2,3,4,5,6,7,8,13,20,21,37|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,30,hb:0,1,2,3,4,5,6,7,8,12,19,20,31|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -3554,12 +3554,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,34,hb:0,1,2,3,4,5,6,7,8,12,19,20,36|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -3567,135 +3567,135 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,34,hb:0,1,2,3,4,5,6,7,8,15,24,25,39|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,29,hb:0,1,2,3,4,5,6,7,8,17,26,27,32|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,28,hb:0,1,2,3,4,5,6,7,8,11,18,19,30|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,33,hb:0,1,2,3,4,5,6,7,8,13,20,21,34|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,34,hb:0,1,2,3,4,5,6,7,8,16,25,26,39|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,20,21,37|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,24,25,41|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,37,hb:0,1,2,3,4,5,6,7,8,17,24,25,41|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,37,hb:0,1,2,3,4,5,6,7,8,13,22,23,42|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,26,hb:0,1,2,3,4,5,6,7,8,15,24,25,29|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,30,hb:0,1,2,3,4,5,6,7,8,13,22,23,33|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,26,27,40|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,33,hb:0,1,2,3,4,5,6,7,8,17,24,25,36|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,31,hb:0,1,2,3,4,5,6,7,8,12,19,20,34|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(c%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]:%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -3703,10 +3703,10 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,25,hb:0,1,2,3,4,5,6,7,8,12,19,20,25|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
@@ -3716,66 +3716,66 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,33,hb:0,1,2,3,4,5,6,7,8,17,24,25,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,26,hb:0,1,2,3,4,5,6,7,8,13,22,23,28|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,34,hb:0,1,2,3,4,5,6,7,8,13,20,21,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,44,hb:0,1,2,3,4,5,6,7,8,23,30,31,50|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,36,hb:0,1,2,3,4,5,6,7,8,16,23,24,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,38,hb:0,1,2,3,4,5,6,7,8,23,30,31,42|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,36,hb:0,1,2,3,4,5,6,7,8,12,19,20,39|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -3783,113 +3783,113 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,39,hb:0,1,2,3,4,5,6,7,8,16,23,24,43|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,37,hb:0,1,2,3,4,5,6,7,8,16,23,24,40|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,38,hb:0,1,2,3,4,5,6,7,8,17,24,25,41|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,30,hb:0,1,2,3,4,5,6,7,8,13,22,23,33|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,33,hb:0,1,2,3,4,5,6,7,8,16,23,24,37|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,34,hb:0,1,2,3,4,5,6,7,8,13,20,21,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,34,hb:0,1,2,3,4,5,6,7,8,13,20,21,36|
-decomposed molecule: O=C(C%91)N1C(c%92)SCC1C(=O)NC%93%94.[*:5]%93.[*:4]%94.[*:2]=%91.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]=%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,26,hb:0,1,2,3,4,5,6,7,8,15,22,23,27|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,43,hb:0,1,2,3,4,5,6,7,8,23,30,31,47|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,24,hb:0,1,2,3,4,5,6,7,8,11,20,21,26|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,11,20,21,36|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,34,hb:0,1,2,3,4,5,6,7,8,12,21,22,37|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]=%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]=%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -3897,30 +3897,30 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,41,hb:0,1,2,3,4,5,6,7,8,23,30,31,44|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,41,hb:0,1,2,3,4,5,6,7,8,23,32,33,46|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,34,hb:0,1,2,3,4,5,6,7,8,12,19,20,36|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -3928,360 +3928,360 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,28,hb:0,1,2,3,4,5,6,7,8,11,18,19,29|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,34,hb:0,1,2,3,4,5,6,7,8,17,24,25,38|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,29,hb:0,1,2,3,4,5,6,7,8,17,26,27,32|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,11,20,21,34|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,30,hb:0,1,2,3,4,5,6,7,8,13,20,21,31|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,14,20,21,30,hb:0,1,2,3,4,5,6,7,8,15,22,23,33|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Clc1ccc%91cc1.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: c1c%91ccc(c1)Cl.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,37,hb:0,1,2,3,4,5,6,7,8,16,23,24,40|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,25,hb:0,1,2,3,4,5,6,7,8,13,20,21,26|
-decomposed molecule: O=C(NC%91%92)C1CSC(c%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]:%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,38,hb:0,1,2,3,4,5,6,7,8,23,30,31,41|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,34,hb:0,1,2,3,4,5,6,7,8,17,24,25,36|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,22,hb:0,1,2,3,4,5,6,7,8,12,19,20,24|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,36,hb:0,1,2,3,4,5,6,7,8,17,24,25,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,32,hb:0,1,2,3,4,5,6,7,8,11,18,19,33|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,31,hb:0,1,2,3,4,5,6,7,8,15,24,25,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,28,hb:0,1,2,3,4,5,6,7,8,17,26,27,31|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,35,hb:0,1,2,3,4,5,6,7,8,16,23,24,38|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,8,21,28,29,39,hb:0,1,2,3,4,5,6,7,8,23,30,31,42|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,16,23,24,29,hb:0,1,2,3,4,5,6,7,8,17,24,25,30|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,33,hb:0,1,2,3,4,5,6,7,8,12,21,22,38|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,34|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,15,21,22,36,hb:0,1,2,3,4,5,6,7,8,16,23,24,39|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]=%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,29,hb:0,1,2,3,4,5,6,7,8,13,20,21,31|
-decomposed molecule: O=C(NC%91%92)C1CSC(c%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]:%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,29,hb:0,1,2,3,4,5,6,7,8,13,20,21,31|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,31,hb:0,1,2,3,4,5,6,7,8,12,21,22,35|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,13,19,20,34,hb:0,1,2,3,4,5,6,7,8,13,20,21,37|
-decomposed molecule: O=C(NC%91%92)C1CSC(c%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]%94.[*:1]:%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)c%93)C(C%94)=O.[*:1]:%93.[*:2]%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,30,hb:0,1,2,3,4,5,6,7,8,11,18,19,32|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,16,22,23,32,hb:0,1,2,3,4,5,6,7,8,17,24,25,35|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1%91COCCN1C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,30,hb:0,1,2,3,4,5,6,7,8,12,19,20,33|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,32,hb:0,1,2,3,4,5,6,7,8,12,19,20,36|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,35,hb:0,1,2,3,4,5,6,7,8,15,24,25,39|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,36,hb:0,1,2,3,4,5,6,7,8,16,25,26,40|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,15,22,23,32,hb:0,1,2,3,4,5,6,7,8,16,23,24,34|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91CCCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C(C%91C)CCC%92.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,22,23,38|
-decomposed molecule: O=C(NC%91%92)C1CSC(C%93)N1C(=O)C%94.[*:5]%91.[*:4]%92.[*:2]=%94.[*:1]%93 |$;;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={OCC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92)C%93)C(C%94)=O.[*:1]%93.[*:2]=%94.[*:5]%91.[*:4]%92 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R4={C%91CO.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91CO.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,13,20,21,35,hb:0,1,2,3,4,5,6,7,8,13,22,23,39|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={CC(C)S%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)S%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C(S%91)(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,27,hb:0,1,2,3,4,5,6,7,8,12,19,20,30|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,11,18,19,35,hb:0,1,2,3,4,5,6,7,8,12,19,20,39|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,8,21,27,28,37,hb:0,1,2,3,4,5,6,7,8,23,30,31,41|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: c1c%91cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,8,12,19,20,25,hb:0,1,2,3,4,5,6,7,8,12,21,22,27|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(C%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)C%94)C(C%95)=O.[*:1]%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
@@ -4291,12 +4291,12 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,8,12,18,19,33,hb:0,1,2,3,4,5,6,7,8,12,19,20,36|
-decomposed molecule: O=C(NC%91%92%93)C1CSC(c%94)N1C(=O)C%95.[*:5]%91.[*:4]%92.[*:3]%93.[*:2]%95.[*:1]:%94 |$;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91%92%93)c%94)C(C%95)=O.[*:1]:%94.[*:2]%95.[*:5]%91.[*:4]%92.[*:3]%93 |$;;;;;;;;;;;;;_R1;_R2;_R5;_R4;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
@@ -4304,702 +4304,702 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,14,21,22,36,hb:0,1,2,3,4,5,6,7,8,15,24,25,41|
-decomposed molecule: O=C(NC%91)C1CSC(C%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R5={o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: c1ccc%91o1.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: o1c%91ccc1.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,8,11,17,18,27,hb:0,1,2,3,4,5,6,7,8,12,19,20,30|
-decomposed molecule: O=C(NC%91)C1CSC(c%92)N1C(=O)C%93.[*:5]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;;_R5;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)NC%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:5]%91 |$;;;;;;;;;;;;;_R1;_R2;_R5$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(=O)NC
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91C%92.[*:1]%91.[*:1]%92 |$;;_AP1;_AP1$|
 scaffold: N1(C(SCC1C(=O)N)C)C(C)=O
 full scaffold: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,20,21,37,hb:0,1,2,3,4,5,6,7,13,20,21,40|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,22,23,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,22,23,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,12,19,20,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,28,hb:0,1,2,3,4,5,6,7,17,26,27,31|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,21,28,29,38,hb:0,1,2,3,4,5,6,7,23,32,33,43|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,28,hb:0,1,2,3,4,5,6,7,12,21,22,32|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,13,19,20,31,hb:0,1,2,3,4,5,6,7,13,20,21,34|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,11,18,19,33|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,13,19,20,30,hb:0,1,2,3,4,5,6,7,13,20,21,32|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,29,hb:0,1,2,3,4,5,6,7,11,18,19,30|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,12,19,20,24,hb:0,1,2,3,4,5,6,7,12,21,22,26|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,14,21,22,34,hb:0,1,2,3,4,5,6,7,15,22,23,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,14,21,22,34,hb:0,1,2,3,4,5,6,7,15,22,23,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,14,21,22,27,hb:0,1,2,3,4,5,6,7,15,22,23,28|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,11,17,18,23,hb:0,1,2,3,4,5,6,7,12,19,20,25|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,12,19,20,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,20,21,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,21,28,29,45,hb:0,1,2,3,4,5,6,7,23,30,31,50|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,13,19,20,31,hb:0,1,2,3,4,5,6,7,13,20,21,34|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,26,27,41|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,14,21,22,33,hb:0,1,2,3,4,5,6,7,15,24,25,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,29,hb:0,1,2,3,4,5,6,7,11,20,21,32|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,18,19,35,hb:0,1,2,3,4,5,6,7,12,21,22,41|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,32,hb:0,1,2,3,4,5,6,7,13,20,21,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,34,hb:0,1,2,3,4,5,6,7,17,24,25,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,13,19,20,33,hb:0,1,2,3,4,5,6,7,13,20,21,35|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,15,21,22,31,hb:0,1,2,3,4,5,6,7,16,23,24,34|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,17,18,34,hb:0,1,2,3,4,5,6,7,11,18,19,38|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,37,hb:0,1,2,3,4,5,6,7,17,24,25,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,32,hb:0,1,2,3,4,5,6,7,13,22,23,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,13,19,20,33,hb:0,1,2,3,4,5,6,7,13,20,21,35|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,21,28,29,42,hb:0,1,2,3,4,5,6,7,23,30,31,45|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,11,18,19,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,26,hb:0,1,2,3,4,5,6,7,13,22,23,28|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,21,27,28,37,hb:0,1,2,3,4,5,6,7,23,30,31,41|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,26,27,40|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,15,22,23,33,hb:0,1,2,3,4,5,6,7,16,25,26,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,30,hb:0,1,2,3,4,5,6,7,13,22,23,33|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,20,21,35,hb:0,1,2,3,4,5,6,7,13,22,23,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,13,19,20,33,hb:0,1,2,3,4,5,6,7,13,20,21,35|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,14,21,22,31,hb:0,1,2,3,4,5,6,7,15,22,23,33|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,11,17,18,31,hb:0,1,2,3,4,5,6,7,11,18,19,33|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,23,hb:0,1,2,3,4,5,6,7,12,19,20,24|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,33,hb:0,1,2,3,4,5,6,7,17,26,27,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,21,28,29,42,hb:0,1,2,3,4,5,6,7,23,32,33,47|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,17,18,27,hb:0,1,2,3,4,5,6,7,11,18,19,29|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,13,19,20,33,hb:0,1,2,3,4,5,6,7,13,20,21,35|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,21,27,28,39,hb:0,1,2,3,4,5,6,7,23,30,31,44|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,19,20,36,hb:0,1,2,3,4,5,6,7,13,20,21,40|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,14,21,22,31,hb:0,1,2,3,4,5,6,7,15,22,23,33|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,14,21,22,27,hb:0,1,2,3,4,5,6,7,15,24,25,30|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,14,20,21,32,hb:0,1,2,3,4,5,6,7,15,22,23,36|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,21,27,28,41,hb:0,1,2,3,4,5,6,7,23,30,31,45|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,11,17,18,27,hb:0,1,2,3,4,5,6,7,11,18,19,29|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,14,20,21,33,hb:0,1,2,3,4,5,6,7,15,22,23,36|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,30,hb:0,1,2,3,4,5,6,7,13,20,21,31|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,15,21,22,34,hb:0,1,2,3,4,5,6,7,16,23,24,38|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,12,19,20,33|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,16,22,23,36,hb:0,1,2,3,4,5,6,7,17,24,25,39|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,22,23,32,hb:0,1,2,3,4,5,6,7,17,24,25,35|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,12,19,20,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,15,22,23,37,hb:0,1,2,3,4,5,6,7,16,23,24,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,21,28,29,43,hb:0,1,2,3,4,5,6,7,23,30,31,47|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,12,19,20,32,hb:0,1,2,3,4,5,6,7,12,21,22,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,18,19,35,hb:0,1,2,3,4,5,6,7,11,20,21,40|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,14,21,22,34,hb:0,1,2,3,4,5,6,7,15,24,25,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,12,19,20,29,hb:0,1,2,3,4,5,6,7,12,19,20,30|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,26,27,43|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,21,27,28,33,hb:0,1,2,3,4,5,6,7,23,30,31,36|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,21,27,28,32,hb:0,1,2,3,4,5,6,7,23,30,31,35|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,29,hb:0,1,2,3,4,5,6,7,12,19,20,31|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,21,28,29,41,hb:0,1,2,3,4,5,6,7,23,32,33,46|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,16,22,23,37,hb:0,1,2,3,4,5,6,7,17,24,25,40|
-decomposed molecule: O=C(C%91)N1C(c%92)SCC1C(=O)N%93.[*:3]%93.[*:2]=%91.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,26,27,42|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,11,17,18,23,hb:0,1,2,3,4,5,6,7,11,18,19,24|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
@@ -5008,2356 +5008,2356 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,33,hb:0,1,2,3,4,5,6,7,17,26,27,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,28,hb:0,1,2,3,4,5,6,7,11,20,21,31|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,12,19,20,33,hb:0,1,2,3,4,5,6,7,12,21,22,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,37,hb:0,1,2,3,4,5,6,7,17,24,25,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,11,20,21,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,22,23,32,hb:0,1,2,3,4,5,6,7,17,24,25,35|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,14,21,22,36,hb:0,1,2,3,4,5,6,7,15,24,25,41|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,11,17,18,22,hb:0,1,2,3,4,5,6,7,11,18,19,23|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,14,21,22,32,hb:0,1,2,3,4,5,6,7,15,24,25,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,33,hb:0,1,2,3,4,5,6,7,17,24,25,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,11,17,18,32,hb:0,1,2,3,4,5,6,7,12,19,20,35|
-decomposed molecule: O=C(C%91)N1C(c%92)SCC1C(=O)N%93.[*:3]%93.[*:2]=%91.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,12,19,20,36,hb:0,1,2,3,4,5,6,7,12,21,22,41|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,12,21,22,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,28,hb:0,1,2,3,4,5,6,7,12,19,20,30|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,20,21,37,hb:0,1,2,3,4,5,6,7,13,20,21,40|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,12,19,20,32,hb:0,1,2,3,4,5,6,7,12,21,22,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,26,27,42|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,14,20,21,35,hb:0,1,2,3,4,5,6,7,15,22,23,38|
-decomposed molecule: O=C(C%91)N1C(c%92)SCC1C(=O)N%93.[*:3]%93.[*:2]=%91.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,21,28,29,43,hb:0,1,2,3,4,5,6,7,23,32,33,49|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,22,23,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,23,24,40,hb:0,1,2,3,4,5,6,7,17,24,25,44|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,15,22,23,37,hb:0,1,2,3,4,5,6,7,16,25,26,41|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,11,17,18,30,hb:0,1,2,3,4,5,6,7,11,18,19,32|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,21,28,29,38,hb:0,1,2,3,4,5,6,7,23,32,33,43|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,12,19,20,30,hb:0,1,2,3,4,5,6,7,12,21,22,33|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,32,hb:0,1,2,3,4,5,6,7,13,20,21,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,15,22,23,27,hb:0,1,2,3,4,5,6,7,16,23,24,28|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,15,22,23,35,hb:0,1,2,3,4,5,6,7,16,23,24,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,14,20,21,35,hb:0,1,2,3,4,5,6,7,15,22,23,39|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,25,hb:0,1,2,3,4,5,6,7,13,22,23,27|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,32,hb:0,1,2,3,4,5,6,7,11,18,19,33|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,13,19,20,32,hb:0,1,2,3,4,5,6,7,13,20,21,35|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,15,22,23,35,hb:0,1,2,3,4,5,6,7,16,25,26,40|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,26,27,41|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,15,21,22,36,hb:0,1,2,3,4,5,6,7,16,23,24,40|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,15,22,23,32,hb:0,1,2,3,4,5,6,7,16,25,26,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,37,hb:0,1,2,3,4,5,6,7,17,26,27,41|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,34,hb:0,1,2,3,4,5,6,7,13,20,21,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,28,hb:0,1,2,3,4,5,6,7,11,20,21,31|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,11,17,18,29,hb:0,1,2,3,4,5,6,7,12,19,20,33|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,31,hb:0,1,2,3,4,5,6,7,13,22,23,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,34,hb:0,1,2,3,4,5,6,7,17,26,27,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,24,hb:0,1,2,3,4,5,6,7,11,18,19,24|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,28,hb:0,1,2,3,4,5,6,7,12,19,20,30|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,21,28,29,34,hb:0,1,2,3,4,5,6,7,23,32,33,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,23,24,40,hb:0,1,2,3,4,5,6,7,17,26,27,46|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,14,20,21,30,hb:0,1,2,3,4,5,6,7,15,22,23,33|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,29,hb:0,1,2,3,4,5,6,7,17,24,25,30|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,14,21,22,31,hb:0,1,2,3,4,5,6,7,15,24,25,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,21,27,28,42,hb:0,1,2,3,4,5,6,7,23,30,31,47|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,35,hb:0,1,2,3,4,5,6,7,17,26,27,40|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,12,19,20,34,hb:0,1,2,3,4,5,6,7,12,19,20,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,12,19,20,34,hb:0,1,2,3,4,5,6,7,12,21,22,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,30,hb:0,1,2,3,4,5,6,7,13,22,23,33|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,34,hb:0,1,2,3,4,5,6,7,13,22,23,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,13,19,20,32,hb:0,1,2,3,4,5,6,7,13,20,21,34|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,17,18,34,hb:0,1,2,3,4,5,6,7,12,19,20,39|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,14,20,21,35,hb:0,1,2,3,4,5,6,7,15,22,23,39|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,30,hb:0,1,2,3,4,5,6,7,11,20,21,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,22,23,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,15,21,22,31,hb:0,1,2,3,4,5,6,7,16,23,24,34|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,11,20,21,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,11,17,18,31,hb:0,1,2,3,4,5,6,7,11,18,19,33|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,22,23,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,12,19,20,33,hb:0,1,2,3,4,5,6,7,12,21,22,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,13,19,20,29,hb:0,1,2,3,4,5,6,7,13,20,21,31|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,30,hb:0,1,2,3,4,5,6,7,12,21,22,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,31,hb:0,1,2,3,4,5,6,7,13,20,21,32|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,35,hb:0,1,2,3,4,5,6,7,13,22,23,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,16,22,23,35,hb:0,1,2,3,4,5,6,7,17,24,25,38|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,24,25,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,14,20,21,33,hb:0,1,2,3,4,5,6,7,15,22,23,37|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,11,18,19,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,12,21,22,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,14,20,21,34,hb:0,1,2,3,4,5,6,7,15,22,23,37|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,21,27,28,42,hb:0,1,2,3,4,5,6,7,23,30,31,47|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,14,20,21,34,hb:0,1,2,3,4,5,6,7,15,22,23,37|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,12,19,20,33|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,12,18,19,23,hb:0,1,2,3,4,5,6,7,12,19,20,24|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,32,hb:0,1,2,3,4,5,6,7,13,22,23,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,16,22,23,35,hb:0,1,2,3,4,5,6,7,17,24,25,39|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,20,21,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,12,21,22,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,22,23,37,hb:0,1,2,3,4,5,6,7,17,24,25,41|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,15,21,22,35,hb:0,1,2,3,4,5,6,7,16,23,24,38|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,13,19,20,34,hb:0,1,2,3,4,5,6,7,13,20,21,36|
-decomposed molecule: O=C(C%91)N1C(c%92)SCC1C(=O)N%93.[*:3]%93.[*:2]=%91.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,21,28,29,39,hb:0,1,2,3,4,5,6,7,23,32,33,44|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,11,17,18,29,hb:0,1,2,3,4,5,6,7,11,18,19,32|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,26,27,40|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,24,25,40|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,32,hb:0,1,2,3,4,5,6,7,11,20,21,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,17,18,32,hb:0,1,2,3,4,5,6,7,12,19,20,36|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,12,19,20,24,hb:0,1,2,3,4,5,6,7,12,19,20,24|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,13,19,20,25,hb:0,1,2,3,4,5,6,7,13,20,21,26|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,15,22,23,37,hb:0,1,2,3,4,5,6,7,16,25,26,42|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,12,19,20,34,hb:0,1,2,3,4,5,6,7,12,21,22,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,37,hb:0,1,2,3,4,5,6,7,17,26,27,41|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,14,20,21,33,hb:0,1,2,3,4,5,6,7,15,22,23,36|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,12,18,19,32,hb:0,1,2,3,4,5,6,7,12,19,20,34|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,20,21,35,hb:0,1,2,3,4,5,6,7,13,22,23,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,26,27,43|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,30,hb:0,1,2,3,4,5,6,7,13,20,21,31|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,35,hb:0,1,2,3,4,5,6,7,17,26,27,40|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,12,18,19,35,hb:0,1,2,3,4,5,6,7,12,19,20,39|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,12,18,19,33,hb:0,1,2,3,4,5,6,7,12,19,20,35|
-decomposed molecule: O=C(C%91)N1C(c%92)SCC1C(=O)N%93.[*:3]%93.[*:2]=%91.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,21,28,29,42,hb:0,1,2,3,4,5,6,7,23,32,33,47|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,37,hb:0,1,2,3,4,5,6,7,17,26,27,41|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,35,hb:0,1,2,3,4,5,6,7,17,24,25,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,16,22,23,35,hb:0,1,2,3,4,5,6,7,17,24,25,39|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,14,20,21,31,hb:0,1,2,3,4,5,6,7,15,22,23,34|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,12,18,19,28,hb:0,1,2,3,4,5,6,7,12,19,20,30|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,34,hb:0,1,2,3,4,5,6,7,13,22,23,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,21,28,29,43,hb:0,1,2,3,4,5,6,7,23,32,33,48|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,16,22,23,36,hb:0,1,2,3,4,5,6,7,17,24,25,39|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,14,21,22,35,hb:0,1,2,3,4,5,6,7,15,24,25,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,14,20,21,25,hb:0,1,2,3,4,5,6,7,15,22,23,27|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,33,hb:0,1,2,3,4,5,6,7,17,26,27,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,24,hb:0,1,2,3,4,5,6,7,12,19,20,25|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,12,21,22,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,21,27,28,42,hb:0,1,2,3,4,5,6,7,23,30,31,46|
-decomposed molecule: O=C(C%91)N1C(c%92)SCC1C(=O)N%93.[*:3]%93.[*:2]=%91.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,25,hb:0,1,2,3,4,5,6,7,13,20,21,25|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,22,23,39,hb:0,1,2,3,4,5,6,7,17,24,25,44|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,28,hb:0,1,2,3,4,5,6,7,17,24,25,29|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,14,21,22,33,hb:0,1,2,3,4,5,6,7,15,22,23,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,12,19,20,32,hb:0,1,2,3,4,5,6,7,12,19,20,33|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,24,25,40|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,31,hb:0,1,2,3,4,5,6,7,13,20,21,32|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,17,18,32,hb:0,1,2,3,4,5,6,7,11,18,19,35|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,12,19,20,29,hb:0,1,2,3,4,5,6,7,12,21,22,32|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,12,18,19,28,hb:0,1,2,3,4,5,6,7,12,19,20,30|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,21,28,29,45,hb:0,1,2,3,4,5,6,7,23,32,33,52|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,13,20,21,35,hb:0,1,2,3,4,5,6,7,13,20,21,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,11,17,18,30,hb:0,1,2,3,4,5,6,7,12,19,20,33|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,26,27,43|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,15,22,23,39,hb:0,1,2,3,4,5,6,7,16,25,26,45|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,14,21,22,36,hb:0,1,2,3,4,5,6,7,15,22,23,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,33,hb:0,1,2,3,4,5,6,7,17,24,25,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,11,18,19,32|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,16,22,23,37,hb:0,1,2,3,4,5,6,7,17,24,25,40|
-decomposed molecule: O=C(C%91)N1C(c%92)SCC1C(=O)N%93.[*:3]%93.[*:2]=%91.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,11,17,18,30,hb:0,1,2,3,4,5,6,7,12,19,20,34|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,15,22,23,32,hb:0,1,2,3,4,5,6,7,16,25,26,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,19,20,34,hb:0,1,2,3,4,5,6,7,13,20,21,37|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,14,21,22,35,hb:0,1,2,3,4,5,6,7,15,22,23,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,24,hb:0,1,2,3,4,5,6,7,12,21,22,27|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,23,hb:0,1,2,3,4,5,6,7,11,18,19,23|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,13,19,20,30,hb:0,1,2,3,4,5,6,7,13,20,21,32|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,15,22,23,36,hb:0,1,2,3,4,5,6,7,16,23,24,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,14,21,22,36,hb:0,1,2,3,4,5,6,7,15,24,25,40|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,11,17,18,32,hb:0,1,2,3,4,5,6,7,11,18,19,34|
-decomposed molecule: O=C(C%91)N1C(c%92)SCC1C(=O)N%93.[*:3]%93.[*:2]=%91.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,13,19,20,32,hb:0,1,2,3,4,5,6,7,13,20,21,34|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,14,21,22,34,hb:0,1,2,3,4,5,6,7,15,22,23,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,15,22,23,28,hb:0,1,2,3,4,5,6,7,16,25,26,31|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,16,22,23,28,hb:0,1,2,3,4,5,6,7,17,24,25,30|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,18,19,35,hb:0,1,2,3,4,5,6,7,11,18,19,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,12,19,20,33,hb:0,1,2,3,4,5,6,7,12,19,20,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,15,22,23,27,hb:0,1,2,3,4,5,6,7,16,25,26,30|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,23,24,40,hb:0,1,2,3,4,5,6,7,17,24,25,44|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,11,17,18,31,hb:0,1,2,3,4,5,6,7,12,19,20,34|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,21,28,29,42,hb:0,1,2,3,4,5,6,7,23,30,31,45|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,11,17,18,30,hb:0,1,2,3,4,5,6,7,12,19,20,33|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,19,20,34,hb:0,1,2,3,4,5,6,7,13,20,21,37|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,26,hb:0,1,2,3,4,5,6,7,13,20,21,26|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,23,24,40,hb:0,1,2,3,4,5,6,7,17,26,27,46|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,32,hb:0,1,2,3,4,5,6,7,12,21,22,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,34,hb:0,1,2,3,4,5,6,7,17,26,27,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,32,hb:0,1,2,3,4,5,6,7,12,21,22,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,11,20,21,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,37,hb:0,1,2,3,4,5,6,7,17,24,25,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,14,21,22,35,hb:0,1,2,3,4,5,6,7,15,22,23,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,15,21,22,32,hb:0,1,2,3,4,5,6,7,16,23,24,35|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,14,21,22,32,hb:0,1,2,3,4,5,6,7,15,22,23,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,37,hb:0,1,2,3,4,5,6,7,17,26,27,41|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,26,27,40|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,21,28,29,34,hb:0,1,2,3,4,5,6,7,23,30,31,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,20,21,35,hb:0,1,2,3,4,5,6,7,13,20,21,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,11,18,19,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,31,hb:0,1,2,3,4,5,6,7,13,22,23,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,11,17,18,30,hb:0,1,2,3,4,5,6,7,11,18,19,32|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,15,21,22,36,hb:0,1,2,3,4,5,6,7,16,23,24,40|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,15,21,22,38,hb:0,1,2,3,4,5,6,7,16,23,24,43|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,32,hb:0,1,2,3,4,5,6,7,11,20,21,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,15,22,23,32,hb:0,1,2,3,4,5,6,7,16,23,24,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,20,21,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,16,22,23,28,hb:0,1,2,3,4,5,6,7,17,24,25,30|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,15,22,23,35,hb:0,1,2,3,4,5,6,7,16,25,26,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,21,28,29,43,hb:0,1,2,3,4,5,6,7,23,30,31,46|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,15,22,23,33,hb:0,1,2,3,4,5,6,7,16,23,24,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,24,25,41|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,16,22,23,33,hb:0,1,2,3,4,5,6,7,17,24,25,36|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,12,19,20,32,hb:0,1,2,3,4,5,6,7,12,19,20,33|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,28,hb:0,1,2,3,4,5,6,7,17,24,25,29|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,20,21,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,19,20,29,hb:0,1,2,3,4,5,6,7,13,20,21,31|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,14,21,22,34,hb:0,1,2,3,4,5,6,7,15,24,25,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,22,23,37,hb:0,1,2,3,4,5,6,7,17,24,25,41|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,11,17,18,28,hb:0,1,2,3,4,5,6,7,12,19,20,31|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,24,25,41|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,14,21,22,38,hb:0,1,2,3,4,5,6,7,15,24,25,44|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,35,hb:0,1,2,3,4,5,6,7,17,24,25,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,12,19,20,29,hb:0,1,2,3,4,5,6,7,12,21,22,32|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,32,hb:0,1,2,3,4,5,6,7,12,19,20,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,21,27,28,40,hb:0,1,2,3,4,5,6,7,23,30,31,45|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,30,hb:0,1,2,3,4,5,6,7,13,20,21,31|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,26,hb:0,1,2,3,4,5,6,7,13,20,21,26|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,17,18,32,hb:0,1,2,3,4,5,6,7,11,18,19,35|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,15,21,22,34,hb:0,1,2,3,4,5,6,7,16,23,24,37|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,26,27,43|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,29,hb:0,1,2,3,4,5,6,7,12,21,22,33|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,12,19,20,29,hb:0,1,2,3,4,5,6,7,12,19,20,30|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,25,hb:0,1,2,3,4,5,6,7,13,20,21,25|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,21,28,29,38,hb:0,1,2,3,4,5,6,7,23,30,31,41|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,15,22,23,35,hb:0,1,2,3,4,5,6,7,16,25,26,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,15,22,23,35,hb:0,1,2,3,4,5,6,7,16,23,24,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,14,21,22,38,hb:0,1,2,3,4,5,6,7,15,22,23,42|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,13,19,20,24,hb:0,1,2,3,4,5,6,7,13,20,21,25|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,14,21,22,36,hb:0,1,2,3,4,5,6,7,15,22,23,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,12,18,19,29,hb:0,1,2,3,4,5,6,7,12,19,20,31|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,34,hb:0,1,2,3,4,5,6,7,13,22,23,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,33,hb:0,1,2,3,4,5,6,7,17,26,27,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,15,22,23,28,hb:0,1,2,3,4,5,6,7,16,23,24,29|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,13,20,21,35,hb:0,1,2,3,4,5,6,7,13,20,21,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,15,21,22,26,hb:0,1,2,3,4,5,6,7,16,23,24,28|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,21,28,29,40,hb:0,1,2,3,4,5,6,7,23,30,31,44|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,34,hb:0,1,2,3,4,5,6,7,13,20,21,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,37,hb:0,1,2,3,4,5,6,7,17,24,25,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,25,hb:0,1,2,3,4,5,6,7,13,22,23,27|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,22,23,37,hb:0,1,2,3,4,5,6,7,17,24,25,41|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,14,21,22,36,hb:0,1,2,3,4,5,6,7,15,22,23,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,15,22,23,36,hb:0,1,2,3,4,5,6,7,16,25,26,40|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,16,22,23,34,hb:0,1,2,3,4,5,6,7,17,24,25,38|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,12,18,19,32,hb:0,1,2,3,4,5,6,7,12,19,20,34|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,12,18,19,31,hb:0,1,2,3,4,5,6,7,12,19,20,33|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,28,hb:0,1,2,3,4,5,6,7,11,18,19,29|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,35,hb:0,1,2,3,4,5,6,7,13,20,21,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,22,23,39,hb:0,1,2,3,4,5,6,7,17,24,25,44|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,15,21,22,27,hb:0,1,2,3,4,5,6,7,16,23,24,29|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,21,28,29,43,hb:0,1,2,3,4,5,6,7,23,32,33,49|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,16,22,23,36,hb:0,1,2,3,4,5,6,7,17,24,25,39|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,24,25,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,33,hb:0,1,2,3,4,5,6,7,17,24,25,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,12,19,20,32,hb:0,1,2,3,4,5,6,7,12,19,20,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,21,28,29,33,hb:0,1,2,3,4,5,6,7,23,32,33,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,15,22,23,35,hb:0,1,2,3,4,5,6,7,16,23,24,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,12,19,20,33,hb:0,1,2,3,4,5,6,7,12,19,20,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,14,20,21,26,hb:0,1,2,3,4,5,6,7,15,22,23,28|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,14,20,21,37,hb:0,1,2,3,4,5,6,7,15,22,23,42|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,13,19,20,32,hb:0,1,2,3,4,5,6,7,13,20,21,34|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,34,hb:0,1,2,3,4,5,6,7,13,22,23,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,21,28,29,41,hb:0,1,2,3,4,5,6,7,23,32,33,47|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,23,hb:0,1,2,3,4,5,6,7,11,20,21,25|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,24,25,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,16,22,23,35,hb:0,1,2,3,4,5,6,7,17,24,25,38|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,35,hb:0,1,2,3,4,5,6,7,13,20,21,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,15,21,22,34,hb:0,1,2,3,4,5,6,7,16,23,24,37|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,12,19,20,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,16,22,23,27,hb:0,1,2,3,4,5,6,7,17,24,25,29|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,12,19,20,31,hb:0,1,2,3,4,5,6,7,12,21,22,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,11,17,18,31,hb:0,1,2,3,4,5,6,7,12,19,20,34|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,21,28,29,41,hb:0,1,2,3,4,5,6,7,23,30,31,45|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,21,27,28,40,hb:0,1,2,3,4,5,6,7,23,30,31,44|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,28,hb:0,1,2,3,4,5,6,7,12,21,22,32|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,12,18,19,24,hb:0,1,2,3,4,5,6,7,12,19,20,25|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
@@ -7366,5181 +7366,5181 @@ mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,12,18,19,33,hb:0,1,2,3,4,5,6,7,12,19,20,36|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,12,19,20,31,hb:0,1,2,3,4,5,6,7,12,19,20,33|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,16,22,23,35,hb:0,1,2,3,4,5,6,7,17,24,25,38|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,21,28,29,41,hb:0,1,2,3,4,5,6,7,23,30,31,44|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,20,21,37,hb:0,1,2,3,4,5,6,7,13,22,23,42|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,24,25,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,21,27,28,41,hb:0,1,2,3,4,5,6,7,23,30,31,45|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,16,22,23,36,hb:0,1,2,3,4,5,6,7,17,24,25,39|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,15,22,23,37,hb:0,1,2,3,4,5,6,7,16,25,26,42|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,11,20,21,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,13,19,20,24,hb:0,1,2,3,4,5,6,7,13,20,21,25|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,12,18,19,30,hb:0,1,2,3,4,5,6,7,12,19,20,33|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,11,18,19,32|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,13,19,20,32,hb:0,1,2,3,4,5,6,7,13,20,21,35|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,20,21,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,13,19,20,32,hb:0,1,2,3,4,5,6,7,13,20,21,34|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,21,28,29,33,hb:0,1,2,3,4,5,6,7,23,30,31,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,13,20,21,35,hb:0,1,2,3,4,5,6,7,13,22,23,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,16,22,23,27,hb:0,1,2,3,4,5,6,7,17,24,25,29|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,12,18,19,31,hb:0,1,2,3,4,5,6,7,12,19,20,33|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,16,22,23,32,hb:0,1,2,3,4,5,6,7,17,24,25,35|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,19,20,36,hb:0,1,2,3,4,5,6,7,13,20,21,40|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,15,22,23,34,hb:0,1,2,3,4,5,6,7,16,23,24,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,12,19,20,32,hb:0,1,2,3,4,5,6,7,12,21,22,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,22,23,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,21,28,29,40,hb:0,1,2,3,4,5,6,7,23,32,33,46|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,16,22,23,35,hb:0,1,2,3,4,5,6,7,17,24,25,38|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,11,17,18,30,hb:0,1,2,3,4,5,6,7,11,18,19,33|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,21,27,28,40,hb:0,1,2,3,4,5,6,7,23,30,31,44|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,23,hb:0,1,2,3,4,5,6,7,12,21,22,26|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,19,20,34,hb:0,1,2,3,4,5,6,7,13,20,21,37|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,12,19,20,30,hb:0,1,2,3,4,5,6,7,12,19,20,31|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,12,19,20,34,hb:0,1,2,3,4,5,6,7,12,19,20,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,14,21,22,34,hb:0,1,2,3,4,5,6,7,15,24,25,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,29,hb:0,1,2,3,4,5,6,7,17,26,27,32|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,11,17,18,28,hb:0,1,2,3,4,5,6,7,11,18,19,30|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,13,20,21,33,hb:0,1,2,3,4,5,6,7,13,20,21,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,15,22,23,34,hb:0,1,2,3,4,5,6,7,16,25,26,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,20,21,35,hb:0,1,2,3,4,5,6,7,13,20,21,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,24,25,41|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,22,23,37,hb:0,1,2,3,4,5,6,7,17,24,25,41|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,20,21,37,hb:0,1,2,3,4,5,6,7,13,22,23,42|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,14,21,22,26,hb:0,1,2,3,4,5,6,7,15,24,25,29|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,30,hb:0,1,2,3,4,5,6,7,13,22,23,33|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,26,27,40|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,16,22,23,33,hb:0,1,2,3,4,5,6,7,17,24,25,36|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,2,3,4,5,6,7,12,18,19,31,hb:0,1,2,3,4,5,6,7,12,19,20,34|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1c2c(ccc1)[n]cc([n]2)S%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,12,19,20,25,hb:0,1,2,3,4,5,6,7,12,19,20,25|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,33,hb:0,1,2,3,4,5,6,7,17,24,25,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,26,hb:0,1,2,3,4,5,6,7,13,22,23,28|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,13,20,21,34,hb:0,1,2,3,4,5,6,7,13,20,21,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,21,27,28,44,hb:0,1,2,3,4,5,6,7,23,30,31,50|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,15,22,23,36,hb:0,1,2,3,4,5,6,7,16,23,24,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,21,27,28,38,hb:0,1,2,3,4,5,6,7,23,30,31,42|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,12,19,20,36,hb:0,1,2,3,4,5,6,7,12,19,20,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,15,22,23,39,hb:0,1,2,3,4,5,6,7,16,23,24,43|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,15,22,23,37,hb:0,1,2,3,4,5,6,7,16,23,24,40|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,16,23,24,38,hb:0,1,2,3,4,5,6,7,17,24,25,41|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,30,hb:0,1,2,3,4,5,6,7,13,22,23,33|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,15,21,22,33,hb:0,1,2,3,4,5,6,7,16,23,24,37|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,34,hb:0,1,2,3,4,5,6,7,13,20,21,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,13,19,20,34,hb:0,1,2,3,4,5,6,7,13,20,21,36|
-decomposed molecule: O=C(C%91)N1C(c%92)SCC1C(=O)N%93.[*:3]%93.[*:2]=%91.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,14,21,22,26,hb:0,1,2,3,4,5,6,7,15,22,23,27|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,21,28,29,43,hb:0,1,2,3,4,5,6,7,23,30,31,47|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,24,hb:0,1,2,3,4,5,6,7,11,20,21,26|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,11,20,21,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,12,19,20,34,hb:0,1,2,3,4,5,6,7,12,21,22,37|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,21,28,29,41,hb:0,1,2,3,4,5,6,7,23,30,31,44|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,21,28,29,41,hb:0,1,2,3,4,5,6,7,23,32,33,46|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,12,19,20,34,hb:0,1,2,3,4,5,6,7,12,19,20,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,28,hb:0,1,2,3,4,5,6,7,11,18,19,29|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,16,22,23,34,hb:0,1,2,3,4,5,6,7,17,24,25,38|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,29,hb:0,1,2,3,4,5,6,7,17,26,27,32|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,11,20,21,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,13,20,21,30,hb:0,1,2,3,4,5,6,7,13,20,21,31|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,14,20,21,30,hb:0,1,2,3,4,5,6,7,15,22,23,33|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,24,25,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Clc1ccc(cc1)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1cc(ccc1Cl)SCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: Clc1ccc(C%91)cc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1)Cl.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,15,22,23,37,hb:0,1,2,3,4,5,6,7,16,23,24,40|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,13,19,20,25,hb:0,1,2,3,4,5,6,7,13,20,21,26|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,21,28,29,38,hb:0,1,2,3,4,5,6,7,23,30,31,41|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,34,hb:0,1,2,3,4,5,6,7,17,24,25,36|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,11,17,18,22,hb:0,1,2,3,4,5,6,7,12,19,20,24|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,16,23,24,36,hb:0,1,2,3,4,5,6,7,17,24,25,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,32,hb:0,1,2,3,4,5,6,7,11,18,19,33|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,14,21,22,31,hb:0,1,2,3,4,5,6,7,15,24,25,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,28,hb:0,1,2,3,4,5,6,7,17,26,27,31|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,15,21,22,35,hb:0,1,2,3,4,5,6,7,16,23,24,38|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,2,3,4,5,6,7,21,28,29,39,hb:0,1,2,3,4,5,6,7,23,30,31,42|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: Oc1cc(C%91)ccc1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)ccc(c1O)O.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,16,23,24,29,hb:0,1,2,3,4,5,6,7,17,24,25,30|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,33,hb:0,1,2,3,4,5,6,7,12,21,22,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,11,18,19,32,hb:0,1,2,3,4,5,6,7,12,19,20,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,15,21,22,36,hb:0,1,2,3,4,5,6,7,16,23,24,39|
-decomposed molecule: O=C(C%91)N1C(c%92)SCC1C(=O)N%93.[*:3]%93.[*:2]=%91.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,13,19,20,29,hb:0,1,2,3,4,5,6,7,13,20,21,31|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,19,20,29,hb:0,1,2,3,4,5,6,7,13,20,21,31|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,2,3,4,5,6,7,11,18,19,31,hb:0,1,2,3,4,5,6,7,12,21,22,35|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: Fc1ccc(c(c1)F)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,13,19,20,34,hb:0,1,2,3,4,5,6,7,13,20,21,37|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,30,hb:0,1,2,3,4,5,6,7,11,18,19,32|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={CCC%91.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CCC%91.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,16,22,23,32,hb:0,1,2,3,4,5,6,7,17,24,25,35|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CN1CCOCC1C%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C1(COCCN1C)C%91.[*:1]%91 |$;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,2,3,4,5,6,7,11,18,19,30,hb:0,1,2,3,4,5,6,7,12,19,20,33|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: S%91c1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)[s]c([n]2)S%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,17,18,32,hb:0,1,2,3,4,5,6,7,12,19,20,36|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,2,3,4,5,6,7,14,21,22,35,hb:0,1,2,3,4,5,6,7,15,24,25,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(C%91)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: Clc1c(NC(C%91)=O)cc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,2,3,4,5,6,7,15,22,23,36,hb:0,1,2,3,4,5,6,7,16,25,26,40|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN(C%91)Cc1ccc(F)c(Cl)c1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(cc(c(c1)F)Cl)CN(C%91)C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,15,22,23,32,hb:0,1,2,3,4,5,6,7,16,23,24,34|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1CCCCC%911.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C1C(C%91CCC1)C.[*:1]%91 |$;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,2,3,4,5,6,7,13,20,21,35,hb:0,1,2,3,4,5,6,7,13,22,23,38|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]=%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91CCO.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]=%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC%91C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: CC%91C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91CCO.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(CCO)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,13,20,21,35,hb:0,1,2,3,4,5,6,7,13,22,23,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)SC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C(SC%91)(C)C.[*:1]%91 |$;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,11,17,18,27,hb:0,1,2,3,4,5,6,7,12,19,20,30|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,11,18,19,35,hb:0,1,2,3,4,5,6,7,12,19,20,39|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C%91N1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1ccc2c(c1)Sc1c(N2C%91)cccc1.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:0,1,2,3,4,5,6,7,21,27,28,37,hb:0,1,2,3,4,5,6,7,23,30,31,41|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CN%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1c(N%91C)cccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(C%91)cccc1-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:0,1,2,3,4,5,6,7,12,19,20,25,hb:0,1,2,3,4,5,6,7,12,21,22,27|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CCN%91C.[*:1]%91 |$;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
   fragment #0: CCN%91C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:0,1,2,3,4,5,6,7,12,18,19,33,hb:0,1,2,3,4,5,6,7,12,19,20,36|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(N%91)Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C(N%91)Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: CC%91(C)C.[*:1]%91 |$;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,14,21,22,36,hb:0,1,2,3,4,5,6,7,15,24,25,41|
-decomposed molecule: O=C(N%91)C1CSC(C%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)C%92)C(C%93)=O.[*:1]%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R3={o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C(OC1CCCC%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1c(COC2C%91CCC2)cccc1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C%91c1ccco1.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: o1c(ccc1)C%91.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,2,3,4,5,6,7,11,17,18,27,hb:0,1,2,3,4,5,6,7,12,19,20,30|
-decomposed molecule: O=C(N%91)C1CSC(c%92)N1C(=O)C%93.[*:3]%91.[*:2]%93.[*:1]:%92 |$;;;;;;;;;;;;_R3;_R2;_R1$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1CC%911.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: N1(C(SCC1C(=O)N%91)c%92)C(C%93)=O.[*:1]:%92.[*:2]%93.[*:3]%91 |$;;;;;;;;;;;;_R1;_R2;_R3$,RG:_R1={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R2={c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C1C%91C1.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: CC(=O)N1C(CSC1C)C(N)=O
   RGROUP #1
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: C%91Cc1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: c1ccccc1CC%91.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C1C%91C1.[*:1]%91 |$;;;_AP1$|
 scaffold: CCN
 full scaffold: C%91%92C%93N%94%95%96.[*:1]%91.[*:2]%93%94.[*:3]%95.[*:4]%92.[*:5]%96 |$;;;_R1;_R2;_R3;_R4;_R5$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:3]N%91C%92C%93.[*:1]%93.[*:2]%91%92 |$_R3;;;;_R1;_R2$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R3={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:1]%94.[*:2]%93%91.[*:3]%92 |$;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R3={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #3
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:3]N%91C%92C%93.[*:1]%93.[*:2]%91%92 |$_R3;;;;_R1;_R2$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R3={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:1]%94.[*:2]%93%91.[*:3]%92 |$;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R3={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #3
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:3]N%91C%92C%93.[*:1]%93.[*:2]%91%92 |$_R3;;;;_R1;_R2$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R3={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:1]%94.[*:2]%93%91.[*:3]%92 |$;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R3={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #3
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:3]N%91C%92C%93.[*:1]%93.[*:2]%91%92 |$_R3;;;;_R1;_R2$,RG:_R1={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R3={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:1]%94.[*:2]%93%91.[*:3]%92 |$;;;_R1;_R2;_R3$,RG:_R1={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R3={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #3
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:3]N%91C%92C%93.[*:1]%93.[*:2]%91%92 |$_R3;;;;_R1;_R2$,RG:_R1={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R3={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:1]%94.[*:2]%93%91.[*:3]%92 |$;;;_R1;_R2;_R3$,RG:_R1={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R3={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #3
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:28,29,30,hb:33,34|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]=%92.[*:3]%91.[*:1]%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O=C(NCc1cc(ccc1)-c1ccccc1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={O%91.[*:1]%91 |$;_AP1$|},_R5={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:1]%91.[*:4]=%92.[*:3]%93.[*:5]%94 |$;;;_R1;_R4;_R3;_R5$,RG:_R1={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={O%91.[*:1]%91 |$;_AP1$|},_R5={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #5
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CN(CC)C)=O |ha:21,22,23,hb:23,24|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CCCCCCCC1SCC(N%911)C(=O)NCc1ccco1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccco1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCCCC1SCC(N%911)C(=O)NCc1ccco1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1ccco1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CN(CC)C)=O |ha:17,18,19,hb:20,21|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={O=C(NC1CC1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1CC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: O=C(NC1CC1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC1CC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:18,19,20,hb:20,21|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CCCCCCCC1SCC(N%911)C(=O)NC1CC1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC1CC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CCCCCCCC1SCC(N%911)C(=O)NC1CC1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC1CC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:21,22,23,hb:24,25|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CC1CCCCC1NC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC1CCCCC1NC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:20,21,22,hb:23,24|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CC(CCO)NC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CC(CCO)NC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:20,21,22,hb:23,24|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC(C)SCNC(=O)C1CSC(N%911)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)SCNC(=O)C1CSC(N%911)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:21,22,23,hb:23,24|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CCCCCCCC1SCC(N%911)C(=O)NCc1ccco1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccco1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCCCC1SCC(N%911)C(=O)NCc1ccco1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1ccco1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCC=C)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:23,24,25,hb:27,28|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CN1CCOCC1CNC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CN1CCOCC1CNC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:21,22,23,hb:25,26|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={O=C(NCc1ccco1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: O=C(NCc1ccco1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:17,18,19,hb:19,20|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CCCNC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCCC)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CCCNC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCCC)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:23,24,25,hb:27,28|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC1CNC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC1CNC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CN(CC)C)=O |ha:27,28,29,hb:31,32|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={O=C(NCc1cc(ccc1)-c1ccccc1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCC=C)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CN(CC)C)=O |ha:17,18,19,hb:19,20|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CCCNC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCCC)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CCCNC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCCC)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:21,22,23,hb:25,26|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={O=C(NCc1ccco1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(NCc1ccco1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCC=C)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:23,24,25,hb:25,26|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CCCCCCCC1SCC(N%911)C(=O)NCC1COCCN1C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCC1COCCN1C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCCCC1SCC(N%911)C(=O)NCC1COCCN1C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCC1COCCN1C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:18,19,20,hb:20,21|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CCCCCCCC1SCC(N%911)C(=O)NC1CC1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1CC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCCCC1SCC(N%911)C(=O)NC1CC1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC1CC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCC=C)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:18,19,20,hb:21,22|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CCCNC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCCC)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CCCNC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCCC)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CN(CC)C)=O |ha:18,19,20,hb:19,20|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CCCNC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCCC)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CCCNC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCCC)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:28,29,30,hb:33,34|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={O=C(NCc1cc(ccc1)-c1ccccc1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:20,21,22,hb:23,24|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={O=C(NCc1ccco1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccco1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: O=C(NCc1ccco1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1ccco1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CN(CC)C)=O |ha:23,24,25,hb:25,26|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CCCCCCCC1SCC(N%911)C(=O)NCc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCCCC1SCC(N%911)C(=O)NCc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:19,20,21,hb:22,23|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC(C)(C)NC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)(C)NC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:20,21,22,hb:23,24|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CC(CCO)NC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC(CCO)NC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:20,21,22,hb:23,24|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={O=C(NCc1ccco1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1ccco1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(NCc1ccco1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1ccco1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:18,19,20,hb:21,22|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CCCNC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCCC)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CCCNC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCCC)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:19,20,21,hb:21,22|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CC(C)SCNC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCSC(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC(C)SCNC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCSC(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:27,28,29,hb:31,32|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={O=C(NCc1cc(ccc1)-c1ccccc1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCC=C)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:17,18,19,hb:20,21|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={O=C(NC1CC1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC1CC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(NC1CC1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC1CC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCC=C)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CN(CC)C)=O |ha:19,20,21,hb:21,22|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CC(C)SCNC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCSC(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CC(C)SCNC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCSC(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:20,21,22,hb:23,24|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC(CCO)NC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(CCO)NC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCC=C)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:23,24,25,hb:27,28|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={O=C(NCc1ccc(Cl)cc1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CN(CC)C)=O |ha:18,19,20,hb:20,21|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CCCCCCCC1SCC(N%911)C(=O)NC1CC1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1CC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCCCC1SCC(N%911)C(=O)NC1CC1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC1CC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:18,19,20,hb:22,23|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={O=C(NC1CC1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC1CC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(NC1CC1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC1CC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCC=C)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCC=C)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:18,19,20,hb:20,21|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CC(C)(C)NC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(C)(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC(C)(C)NC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC(C)(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:23,24,25,hb:25,26|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CCCCCCCC1SCC(N%911)C(=O)NCc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCCCC1SCC(N%911)C(=O)NCc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:22,23,24,hb:26,27|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CC1CCCCC1NC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC1CCCCC1NC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:18,19,20,hb:22,23|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={O=C(NC1CC1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1CC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: O=C(NC1CC1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC1CC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCC=C)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CN(CC)C)=O |ha:22,23,24,hb:26,27|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CC1CCCCC1NC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CC1CCCCC1NC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CN(CC)C)=O |ha:22,23,24,hb:25,26|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={O=C(NCc1ccc(Cl)cc1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CN(CC)C)=O |ha:20,21,22,hb:21,22|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CC(CCO)NC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(CCO)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CC(CCO)NC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC(CCO)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CN(CC)C)=O |ha:28,29,30,hb:31,32|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CCCCCCCC1SCC(N%911)C(=O)NCc1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCCCC1SCC(N%911)C(=O)NCc1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:20,21,22,hb:21,22|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC(C)SCNC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCSC(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)SCNC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCSC(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:18,19,20,hb:19,20|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CCCNC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCCC)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CCCNC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCCC)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:21,22,23,hb:24,25|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC1CCCCC1NC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC1CCCCC1NC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:22,23,24,hb:24,25|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CC1CCCCC1NC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC1CCCCC1NC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CN(CC)C)=O |ha:22,23,24,hb:25,26|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CN1CCOCC1CNC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCC1COCCN1C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CN1CCOCC1CNC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCC1COCCN1C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:23,24,25,hb:25,26|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CCCCCCCC1SCC(N%911)C(=O)NCC1COCCN1C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCC1COCCN1C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CCCCCCCC1SCC(N%911)C(=O)NCC1COCCN1C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCC1COCCN1C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCC=C)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:22,23,24,hb:25,26|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={O=C(NCc1ccc(Cl)cc1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:19,20,21,hb:22,23|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CC(C)(C)NC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC(C)(C)NC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:20,21,22,hb:21,22|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CC(CCO)NC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(CCO)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC(CCO)NC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC(CCO)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CN(CC)C)=O |ha:20,21,22,hb:21,22|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CC(C)SCNC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCSC(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CC(C)SCNC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCSC(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:17,18,19,hb:19,20|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CCCNC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCCC)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CCCNC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCCC)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:23,24,25,hb:27,28|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={O=C(NCc1ccc(Cl)cc1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:19,20,21,hb:20,21|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CCCCCCCC1SCC(N%911)C(=O)NC(C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(C)(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCCCC1SCC(N%911)C(=O)NC(C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC(C)(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCC=C)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:28,29,30,hb:31,32|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CCCCCCCC1SCC(N%911)C(=O)NCc1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCCCC1SCC(N%911)C(=O)NCc1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCC=C)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CN(CC)C)=O |ha:22,23,24,hb:24,25|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CC1CCCCC1NC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CC1CCCCC1NC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCC=C)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:22,23,24,hb:25,26|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CN1CCOCC1CNC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCC1COCCN1C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN1CCOCC1CNC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCC1COCCN1C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:21,22,23,hb:23,24|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CCCCCCCC1SCC(N%911)C(=O)NCc1ccco1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1ccco1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CCCCCCCC1SCC(N%911)C(=O)NCc1ccco1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1ccco1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:18,19,20,hb:19,20|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CCCNC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCCC)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CCCNC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCCC)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CN(CC)C)=O |ha:21,22,23,hb:24,25|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CC1CCCCC1NC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CC1CCCCC1NC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:28,29,30,hb:33,34|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={O=C(NCc1cc(ccc1)-c1ccccc1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CN(CC)C)=O |ha:20,21,22,hb:23,24|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={O=C(NCc1ccco1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccco1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: O=C(NCc1ccco1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1ccco1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCC=C)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:18,19,20,hb:22,23|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={O=C(NC1CC1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1CC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: O=C(NC1CC1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC1CC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CN(CC)C)=O |ha:18,19,20,hb:20,21|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CC(C)(C)NC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(C)(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CC(C)(C)NC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC(C)(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:22,23,24,hb:26,27|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC1CCCCC1NC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC1CCCCC1NC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCC=C)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCC=C)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCC=C)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:22,23,24,hb:25,26|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={O=C(NCc1ccc(Cl)cc1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:19,20,21,hb:21,22|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC(C)SCNC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCSC(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)SCNC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCSC(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:19,20,21,hb:20,21|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CCCCCCCC1SCC(N%911)C(=O)NC(C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC(C)(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CCCCCCCC1SCC(N%911)C(=O)NC(C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC(C)(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2)C(CN(CC)C)=O |ha:23,24,25,hb:27,28|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={O=C(NCc1ccc(Cl)cc1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCCC)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:20,21,22,hb:21,22|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC(CCO)NC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC(CCO)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(CCO)NC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC(CCO)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:23,24,25,hb:25,26|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CCCCCCCC1SCC(N%911)C(=O)NCc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CCCCCCCC1SCC(N%911)C(=O)NCc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(CCCc1ccccc1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CSc1[n]c2c(cccc2)[n]c1)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CSc1c[n]c2ccccc2[n]1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CSc1[n]c2c(cccc2)[n]c1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CN(CC)C)=O |ha:19,20,21,hb:20,21|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CCCCCCCC1SCC(N%911)C(=O)NC(C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(C)(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCCCC1SCC(N%911)C(=O)NC(C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC(C)(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:20,21,22,hb:23,24|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CC(C)SCNC(=O)C1CSC(N%911)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CC(C)SCNC(=O)C1CSC(N%911)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:20,21,22,hb:23,24|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CC(C)SCNC(=O)C1CSC(N%911)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC(C)SCNC(=O)C1CSC(N%911)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)CCCCCCC)C(CCC=C)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:28,29,30,hb:31,32|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CCCCCCCC1SCC(N%911)C(=O)NCc1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CCCCCCCC1SCC(N%911)C(=O)NCc1cc(ccc1)-c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CN(CC)C)=O |ha:18,19,20,hb:21,22|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CCCNC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCCC)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CCCNC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCCC)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)CCCCCCC)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,12,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)(C)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(C)(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)c1ccccc1)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:23,24,25,hb:27,28|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CN1CCOCC1CNC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CN1CCOCC1CNC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCCC)C1CC2CCC1C2)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)CCCCCCC)C(CN(c1ccccc1)C)=O |ha:20,21,22,hb:21,22|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CC(C)SCNC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCSC(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC(C)SCNC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCSC(C)C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccc(cc1)Cl)CCCCCCC)C(CCCCSc1ccc(cc1)Cl)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccc(Cl)cc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccc(cc1)Cl.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCCCSc1ccc(Cl)cc1.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCCCSc1ccc(cc1)Cl.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:22,23,24,hb:24,25|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC1CCCCC1NC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC1CCCCC1NC(=O)C1CSC(CCCCCCC)N%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CN(CC)C)=O |ha:19,20,21,hb:21,22|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CC(CCO)NC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(CCO)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CC(CCO)NC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC(CCO)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCC=C)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CN(c1ccccc1)C)=O |ha:21,22,23,hb:25,26|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={O=C(NCc1ccco1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: O=C(NCc1ccco1)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)C1CC2CCC1C2)C(CCC=C)=O |ha:0,1,16,hb:0,17|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CN1CCOCC1CNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCC1COCCN1C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: C=CCCC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: O=C%91CCC=C.[*:1]%91 |$;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)CCCCCCC)C(CCc1cc(c(cc1)O)O)=O |ha:0,1,21,hb:0,23|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1cccc(-c2ccccc2)c1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Oc1ccc(CCC%91=O)cc1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCc1cc(c(cc1)O)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)CCCCCCC)C(CN(CC)C)=O |ha:23,24,25,hb:25,26|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CCCCCCCC1SCC(N%911)C(=O)NCC1COCCN1C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCC1COCCN1C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCCCC1SCC(N%911)C(=O)NCC1COCCN1C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCC1COCCN1C)CCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)c1ccccc1)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:19,20,21,hb:21,22|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CC(CCO)NC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(CCO)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC(CCO)NC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC(CCO)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)C1CC2CCC1C2)C(CCC(c1ccc(cc1F)F)=O)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)c1ccc(F)cc1F.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(c1ccc(cc1F)F)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:19,20,21,hb:21,22|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC(CCO)NC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC(CCO)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(CCO)NC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC(CCO)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCCC)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,11,hb:0,11|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CCCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCC1COCCN1C)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:22,23,24,hb:25,26|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={CN1CCOCC1CNC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCC1COCCN1C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CN1CCOCC1CNC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCC1COCCN1C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CSc1[n]c2ccccc2[s]1)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CSc1[n]c2ccccc2[s]1.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CCC(Nc1c(ccc(c1)Cl)Cl)=O)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C(CCC%91=O)Nc1cc(Cl)ccc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCC(Nc1c(ccc(c1)Cl)Cl)=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)C1CC2CCC1C2)C(CCN(Cc1ccc(c(c1)Cl)F)C)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CN(Cc1ccc(F)c(Cl)c1)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN(Cc1ccc(c(c1)Cl)F)C.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1C(C)CCCC1)CCCCCCC)C(CCCc1ccccc1)=O |ha:0,1,15,hb:0,16|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC1CCCCC1NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1C(C)CCCC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC(CCO)C)C1CC2CCC1C2)C(C=C(C)C(=O)Nc1ccc(cc1Cl)I)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(CCO)NC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC(CCO)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: CC(=CC%91=O)C(=O)Nc1ccc(I)cc1Cl.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91C=C(C)C(=O)Nc1ccc(cc1Cl)I.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCSC(C)C)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,13,hb:0,13|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: CC(C)SCNC(=O)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCSC(C)C.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:17,18,19,hb:20,21|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={O=C(NC1CC1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC1CC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: O=C(NC1CC1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC1CC1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)CCCCCCC)C(CCN1c2ccccc2Sc2c1cccc2)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|},_R5={O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91CCCCC.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CCN1c2ccccc2Sc2ccccc12.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CCN1c2ccccc2Sc2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1)C(CN(c1ccccc1)C)=O |ha:27,28,29,hb:31,32|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R4={O=C(NCc1cc(ccc1)-c1ccccc1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|},_R4={N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1c%91cccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: O=C(NCc1cc(ccc1)-c1ccccc1)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NCc1cccc(-c2ccccc2)c1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2)C(CN(CC)C)=O |ha:19,20,21,hb:22,23|
-decomposed molecule: [*:5]N%91CC%92%93.[*:4]%92.[*:3]%91.[*:1]=%93 |$_R5;;;;_R4;_R3;_R1$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CC(C)(C)NC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C%91%92CN%93%94.[*:4]%91.[*:1]=%92.[*:5]%93.[*:3]%94 |$;;;_R4;_R1;_R5;_R3$,RG:_R1={O%91.[*:1]%91 |$;_AP1$|},_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={N1%91C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #1
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
   fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CC(C)(C)NC(=O)C1CSC(N%911)C1CC2CC1CC2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC(C)(C)C)C1CC2CCC1C2.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 N1(C(SCC1C(=O)NC(C)(C)C)c1ccccc1)C(CNC(=O)Cc1c[nH]c2c1cccc2)=O |ha:18,19,20,hb:20,21|
-decomposed molecule: [*:5]C%91CN%92.[*:4]%92.[*:3]=%91 |$_R5;;;;_R4;_R3$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={CC(C)(C)NC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C%91%92CN%93.[*:5]%91.[*:3]=%92.[*:4]%93 |$;;;_R5;_R3;_R4$,RG:_R3={O%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R5={N1%91C(SCC1C(=O)NC(C)(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #3
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91Cc1c[nH]c2ccccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91Cc1c[nH]c2c1cccc2.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)(C)NC(=O)C1CSC(N%911)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: N1%91C(SCC1C(=O)NC(C)(C)C)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NCc1ccco1)C1CC2CCC1C2)C(CC1C(CCC1)OCc1ccccc1)=O |ha:0,1,14,hb:0,15|
-decomposed molecule: [*:5]N%91C%92C%93.[*:4]%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93C%94.[*:4]%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|},_R4={C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|},_R5={O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NCc1ccco1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NCc1ccco1.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
-  fragment #0: C%91C1CC%92CC1.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
+  fragment #0: C1CC(C%91)CC%921.[*:1]%91.[*:1]%92 |$;;;;;;_AP1;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91CC1CCCC1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: O=C%91CC1C(CCC1)OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
 N1(C(SCC1C(=O)NC1CC1)c1ccccc1)C(CCCc1ccccc1)=O |ha:0,1,11,hb:0,12|
-decomposed molecule: [*:5]N%91C%92c%93.[*:4]:%93.[*:2]%91%92 |$_R5;;;;_R4;_R2$,RG:_R2={O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: N%91%92C%93c%94.[*:4]:%94.[*:2]%93%91.[*:5]%92 |$;;;_R4;_R2;_R5$,RG:_R2={C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|},_R4={c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|},_R5={O=C%91CCCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: CCN
   RGROUP #2
-  fragment #0: O=C(NC1CC1)C%91CS%92.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(CS%92)C(=O)NC1CC1.[*:2]%91.[*:1]%92 |$;;;;;;;;;_AP2;_AP1$|
   RGROUP #4
   fragment #0: c%91:c:c:c:c%92.[*:1]%91.[*:1]%92 |$;;;;;_AP1;_AP1$|
   RGROUP #5
@@ -12611,7 +12611,7 @@ M  RGP 14  13   1  14   2  15   3  16   4  17   5  18   6  19   7  20   8  21
 M  END
 
 C1(Oc2ccccc2)OC(C(O)C(O)C1O)CO |ha:0,1,8,9,10,11,12,13,14,15,16,17,hb:0,8,9,10,11,12,13,14,15,16,17,18|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)OC(C(O)C(O)C1O)CO.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c1%91ccccc1.[*:1]%91 |$;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -12675,9 +12675,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1%91ccccc1.[*:1]%91 |$;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OC(C(O)CO)C(O)C(O)CO |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC(CO)C(O)C%91C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -12750,9 +12750,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC(CO)C(O)C%91C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C(O)CO)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(COC1(O)CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:11,12,13,14,15,16,17,18,19,20,21,22,hb:12,13,14,15,16,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC1(O)OCC(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91C(O)C(COC1(O)CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -12826,9 +12826,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1(O)OCC(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(COC1(O)CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(COC(=O)C)(OC(C(OC(=O)C)C1OC(=O)C)COC(=O)C)OC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C |ha:23,24,25,26,27,28,32,33,37,38,42,43,hb:24,25,26,27,28,32,33,37,38,39,43,44|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC(=O)OC1C(OC(C)=O)C%91(COC(C)=O)OC1COC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COC(=O)C)OC(C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -12990,17 +12990,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)OC1C(OC(C)=O)C%91(COC(C)=O)OC1COC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)C)OC(C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:11,12,13,14,15,16,17,18,19,20,21,22,hb:12,13,14,15,16,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -13074,9 +13074,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO)OC1C(O)C(C(O)C(CO)O1)O |ha:22,23,24,25,26,27,28,29,30,31,32,33,hb:24,25,26,27,28,29,30,31,32,33,34,35|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C(O)C(OC(CO)C1O)OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -13173,9 +13173,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -13249,9 +13249,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(O)OC2CO)O)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -13358,11 +13358,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O |ha:11,12,13,14,15,16,17,18,19,20,32,33,hb:12,13,14,15,16,17,18,19,20,33,34,35|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -13469,11 +13469,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(COC3C(O)C(C(O)C(CO)O3)O)O2)O)O1)O |ha:11,12,13,14,15,16,17,18,19,20,43,44,hb:12,13,14,15,16,17,18,19,20,45,46,47|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -13603,11 +13603,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C12C(O)C(C(OC)OC1COC(c1ccccc1)O2)O |ha:0,1,2,3,4,5,7,8,9,10,18,19,hb:0,1,2,3,4,6,7,8,9,10,20,21|
-decomposed molecule: OC1C(O%91)OC(CO%92)C(O%93)C1O.[*:1]%91.[*:6]%93%92 |$;;;;;;;;;;;;_R1;_R6$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:6]%93%92.[*:1]%91 |$;;;;;;;;;;;;_R6;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -13690,7 +13690,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #6
   fragment #0: C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|
 C12OC(OCC1OC(C(O)C2O)O)C |ha:0,1,3,4,5,6,7,8,9,10,11,12,hb:0,3,4,5,6,7,8,9,10,11,12,13|
-decomposed molecule: OC1C(O)C(O%91)C(CO%92)OC1O.[*:6]%91%92 |$;;;;;;;;;;;;_R6$,RG:_R6={CC%91%92.[*:1]%91.[*:2]%92 |$;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)OC1CO%92)O.[*:6]%91%92 |$;;;;;;;;;;;;_R6$,RG:_R6={C%91%92C.[*:1]%91.[*:2]%92 |$;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -13746,9 +13746,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #6
-  fragment #0: CC%91%92.[*:1]%91.[*:2]%92 |$;;_AP1;_AP2$|
+  fragment #0: C%91%92C.[*:1]%91.[*:2]%92 |$;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(C(C(O)C6O)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC(C(O)C1O)OC2CO)CO)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO |ha:0,1,58,59,60,61,62,63,64,65,66,67,hb:0,62,63,64,65,66,67,68,69,70,71,72|
-decomposed molecule: OCC1OC(O%91)C(O)C(O)C1O%92.[*:7]%92%91 |$;;;;;;;;;;;;_R7$,RG:_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O%92)OC1CO)O.[*:7]%91%92 |$;;;;;;;;;;;;_R7$,RG:_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(O)C4O)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)CO)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -13959,9 +13959,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(O)C4O)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)CO)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(OC2OC(C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(COC(=O)C)OC(OC(=O)C)C(OC(=O)C)C1OC(=O)C |ha:0,1,25,26,27,31,32,33,37,38,42,43,hb:0,25,26,27,31,32,33,37,38,42,43,44|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R2={CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:2]%91.[*:3]%92.[*:4]%95.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -14123,17 +14123,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #2
-  fragment #0: CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -14263,11 +14263,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)COC(=O)c1ccccc1 |ha:0,1,10,11,20,21,22,23,32,33,42,43,hb:0,10,11,21,22,23,24,34,35,36,46,47|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R2={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%91.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R2={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -14443,17 +14443,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC)C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC(OC1COC)C(OC)C2OC)C(OC)C5OC)COC)C(OC)C4OC)COC)C(OC)C3OC)COC |ha:0,1,58,59,60,61,62,63,65,66,68,69,hb:0,61,62,63,64,65,66,68,69,71,72,73|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COCC1OC(OC2C(OC)C(OC)C(OC2COC)OC2C(OC)C(OC)C(OC3C(OC)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC)C1OC1OC(COC)C(OC2OC(COC)C%92C(OC)C2OC)C(OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -14719,9 +14719,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COCC1OC(OC2C(OC)C(OC)C(OC2COC)OC2C(OC)C(OC)C(OC3C(OC)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC)C1OC1OC(COC)C(OC2OC(COC)C%92C(OC)C2OC)C(OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6C(OC)C(O)C(C(COC)O6)OC6C(OC)C(O)C(C(COC)O6)OC6C(OC)C(O)C(C(COC)O6)OC(C(OC)C1O)OC2COC)C(O)C5OC)COC)C(O)C4OC)COC)C(O)C3OC)COC |ha:0,1,55,56,57,58,60,61,62,63,64,65,hb:0,58,59,60,62,63,64,65,66,67,68,69|
-decomposed molecule: OC1C(O%91)C(O%92)OC(CO%93)C1O%94.[*:5]%91.[*:3]%93.[*:7]%94%92 |$;;;;;;;;;;;;_R5;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COCC1OC%91C(OC)C(O)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C(OC4OC(COC)C(OC5OC(COC)C%92C(O)C5OC)C(O)C4OC)C(O)C3OC)C(O)C2OC)C(O)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O%92)OC1CO%93)O%94.[*:7]%91%92.[*:3]%93.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C%92C(COC)O4)C(O)C3OC)COC)C(O)C2OC)COC)C(O)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -14961,9 +14961,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COCC1OC%91C(OC)C(O)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C(OC4OC(COC)C(OC5OC(COC)C%92C(O)C5OC)C(O)C4OC)C(O)C3OC)C(O)C2OC)C(O)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C%92C(COC)O4)C(O)C3OC)COC)C(O)C2OC)COC)C(O)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 c1([o+]c2c(c(cc(O)c2)OC2C(O)C(C(O)C(CO)O2)O)cc1OC1C(O)C(C(O)C(CO)O1)O)-c1cc(c(O)c(OC)c1)OC.[Cl-] |ha:23,24,25,26,27,28,29,30,31,32,33,34,hb:26,27,28,29,30,31,32,33,34,35,36,37|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2cc%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c1([o+]c2c(c(cc(O)c2)OC2C(O)C(C(O)C(CO)O2)O)cc%911)-c1cc(c(O)c(OC)c1)OC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -15087,9 +15087,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2cc%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1([o+]c2c(c(cc(O)c2)OC2C(O)C(C(O)C(CO)O2)O)cc%911)-c1cc(c(O)c(OC)c1)OC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(OCc2ccccc2)C(OCc2ccccc2)C(OC(COCc2ccccc2)C1OCc1ccccc1)O |ha:0,1,9,10,18,19,20,21,22,30,31,39,hb:0,9,10,19,20,21,22,23,32,33,34,43|
-decomposed molecule: OC1OC(CO%91)C(O%92)C(O%93)C1O%94.[*:5]%94.[*:4]%93.[*:3]%91.[*:2]%92 |$;;;;;;;;;;;;_R5;_R4;_R3;_R2$,RG:_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O.[*:2]%94.[*:3]%93.[*:4]%91.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R5$,RG:_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -15238,7 +15238,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
 C1(C(O)C(C(Oc2ccc([N+]([O-])=O)cc2)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,15,16,17,18,19,20,hb:0,1,2,3,4,15,16,17,18,19,20,21|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -15342,11 +15342,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CC(C(COP([O-])(=O)OP([O-])(=O)OC2C(O)C(C(O)C(CO)O2)O)O1)O)N1C=C(C(=O)NC1=O)C.[Na+].[Na+] |ha:13,14,15,16,17,18,19,20,21,22,23,24,hb:13,14,15,16,17,18,19,20,21,22,23,24|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CC1=CN(C2CC(O)C(COP([O-])(=O)OP%91([O-])=O)O2)C(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1(CC(C(COP([O-])(=O)OP%91([O-])=O)O1)O)N1C=C(C(=O)NC1=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -15448,9 +15448,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1=CN(C2CC(O)C(COP([O-])(=O)OP%91([O-])=O)O2)C(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(CC(C(COP([O-])(=O)OP%91([O-])=O)O1)O)N1C=C(C(=O)NC1=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(COC(=O)C(C)C)(OC(C(OC(=O)C(C)C)C1OC(=O)C(C)C)COC(=O)C)OC1OC(C(OC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C)COC(=O)C |ha:29,30,31,32,33,34,40,41,47,48,54,55,hb:30,31,32,33,34,40,41,47,48,49,55,56|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC(=O)OCC1OC%91(COC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|},_R5={CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COC(=O)C(C)C)OC(C(OC(=O)C(C)C)C1OC(=O)C(C)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|},_R5={C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -15636,17 +15636,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)OCC1OC%91(COC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)C(C)C)OC(C(OC(=O)C(C)C)C1OC(=O)C(C)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|
 C1(C(O)OC(CO)C(O)C1O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(CO)OC(O)C(O%91)C1O.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)OC(CO)C(O)C1O)O%91.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -15720,9 +15720,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OCCCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,18,19,20,21,22,23,hb:0,1,2,3,4,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -15830,11 +15830,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)CO)OC(C(O)C(O)C1O)O |ha:0,1,2,5,6,7,8,9,10,11,12,13,hb:0,1,4,5,6,7,8,9,10,11,12,13|
-decomposed molecule: OC%91C1OC(O)C(O)C(O)C1O.[*:8]%91 |$;;;;;;;;;;;;_R8$,RG:_R8={OC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: C1(C%91O)OC(C(O)C(O)C1O)O.[*:8]%91 |$;;;;;;;;;;;;_R8$,RG:_R8={C%91O.[*:1]%91 |$;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -15889,9 +15889,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #8
-  fragment #0: OC%91.[*:1]%91 |$;;_AP1$|
+  fragment #0: C%91O.[*:1]%91 |$;;_AP1$|
 C1(COC(=O)c2ccccc2)(OC(C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)COC(=O)c1ccccc1)OC1OC(C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)COC(=O)c1ccccc1 |ha:43,44,45,46,47,48,57,58,67,68,77,78,hb:48,49,50,51,52,62,63,73,74,75,85,86|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={O=C(OC1C(OC(=O)c2ccccc2)C%91(COC(=O)c2ccccc2)OC1COC(=O)c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COC(=O)c2ccccc2)OC(C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)COC(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -16141,17 +16141,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: O=C(OC1C(OC(=O)c2ccccc2)C%91(COC(=O)c2ccccc2)OC1COC(=O)c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)c2ccccc2)OC(C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)COC(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
 C1(COC(=O)C)(OC(C(OC(=O)C)C1OC(=O)C)COC(=O)C)OC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C |ha:23,24,25,26,27,28,32,33,37,38,42,43,hb:24,25,26,27,28,32,33,37,38,39,43,44|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC(=O)OC1C(OC(C)=O)C%91(COC(C)=O)OC1COC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COC(=O)C)OC(C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -16354,17 +16354,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)OC1C(OC(C)=O)C%91(COC(C)=O)OC1COC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)C)OC(C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(OS(=O)(=O)c2ccc(C)cc2)C(OS(=O)(=O)c2ccc(C)cc2)C(OC2COC(c3ccccc3)OC12)OC |ha:0,1,12,13,24,25,26,27,28,36,37,38,hb:0,12,13,25,26,27,28,29,39,40,41,42|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:1]%94.[*:6]%92%93 |$_R5;;;;;;;;;;;;;_R4;_R1;_R6$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R4={Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:6]%94%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R6;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R4={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -16507,13 +16507,13 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #6
   fragment #0: C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|
 C1(COCCC#N)(OC(C(OCCC#N)C1OCCC#N)COCCC#N)OC1OC(C(OCCC#N)C(OCCC#N)C1OCCC#N)COCCC#N |ha:27,28,29,30,31,32,37,38,43,44,49,50,hb:28,29,30,31,32,37,38,43,44,45,50,51|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={N#CCCOC1C(OCCC#N)C%91(COCCC#N)OC1COCCC#N.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={N#CCC%91.[*:1]%91 |$;;;;_AP1$|},_R3={N#CCC%91.[*:1]%91 |$;;;;_AP1$|},_R4={N#CCC%91.[*:1]%91 |$;;;;_AP1$|},_R5={N#CCC%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COCCC#N)OC(C(OCCC#N)C1OCCC#N)COCCC#N.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91CC#N.[*:1]%91 |$;;;;_AP1$|},_R3={C%91CC#N.[*:1]%91 |$;;;;_AP1$|},_R4={C%91CC#N.[*:1]%91 |$;;;;_AP1$|},_R5={C%91CC#N.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -16691,17 +16691,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: N#CCCOC1C(OCCC#N)C%91(COCCC#N)OC1COCCC#N.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COCCC#N)OC(C(OCCC#N)C1OCCC#N)COCCC#N.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: N#CCC%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91CC#N.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: N#CCC%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91CC#N.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: N#CCC%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91CC#N.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: N#CCC%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91CC#N.[*:1]%91 |$;;;;_AP1$|
 C1(COCC(O)C)(OC(C(OCC(O)C)C1OCC(O)C)COCC(O)C)OC1OC(C(OCC(O)C)C(OCC(O)C)C1OCC(O)C)COCC(O)C |ha:27,28,29,30,31,32,37,38,43,44,49,50,hb:28,29,30,31,32,37,38,43,44,45,50,51|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC(O)COC1C(OCC(C)O)C%91(COCC(C)O)OC1COCC(C)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={CC(O)C%91.[*:1]%91 |$;;;;_AP1$|},_R3={CC(O)C%91.[*:1]%91 |$;;;;_AP1$|},_R4={CC(O)C%91.[*:1]%91 |$;;;;_AP1$|},_R5={CC(O)C%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COCC(O)C)OC(C(OCC(O)C)C1OCC(O)C)COCC(O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91C(O)C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91C(O)C.[*:1]%91 |$;;;;_AP1$|},_R4={C%91C(O)C.[*:1]%91 |$;;;;_AP1$|},_R5={C%91C(O)C.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -16879,17 +16879,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(O)COC1C(OCC(C)O)C%91(COCC(C)O)OC1COCC(C)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COCC(O)C)OC(C(OCC(O)C)C1OCC(O)C)COCC(O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC(O)C%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91C(O)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(O)C%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91C(O)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC(O)C%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91C(O)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(O)C%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91C(O)C.[*:1]%91 |$;;;;_AP1$|
 C1(OC(=O)C)C(OC(=O)C)C(OC(C(=O)OC)C1OC(=O)C)OC(=O)C |ha:0,1,5,6,10,11,12,13,15,17,18,22,hb:0,4,5,9,10,11,12,14,16,17,18,22|
-decomposed molecule: [*:8]=C(O%91)C1OC(O%92)C(O%93)C(O%94)C1O%95.[*:5]%93.[*:4]%94.[*:3]%91.[*:2]%95.[*:1]%92 |$_R8;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(C%93O%94)C1O%95)O%96.[*:8]=%93.[*:2]%95.[*:3]%94.[*:4]%91.[*:1]%96.[*:5]%92 |$;;;;;;;;;;;;_R8;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -17018,19 +17018,19 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #8
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(OC(CO)C1O)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1OC(CO)C(O)C(O%91)C1O.[*:4]%91 |$;;;;;;;;;;;;_R4$,RG:_R4={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(OC(CO)C1O)O)O%91.[*:4]%91 |$;;;;;;;;;;;;_R4$,RG:_R4={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -17104,9 +17104,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #4
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)O1)O)OC1C(O)C(C(O)C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)O1)O |ha:0,1,2,3,4,5,6,7,8,32,33,34,hb:0,1,2,3,4,5,6,7,31,32,33,34|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={CCCCCCCCCCCCCCCCCCCCCC(=O)OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={CCCCCCCCCCCCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO%91)O1)O)O%92.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91C(O)C(C(O)C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)CCCCCCCCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -17282,11 +17282,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCCCCCCCCCC(=O)OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CCCCCCCCCCCCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCCCCCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(O)OC2CO)O)OC1CO)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -17416,11 +17416,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OCCSCCC(=O)OC)OC2CO)O)OC1CO)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O |ha:0,1,2,3,4,5,26,27,28,29,30,31,hb:0,1,2,3,4,26,27,28,29,30,31,32|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={COC(=O)CCSCCOC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OCCSCCC(=O)OC)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -17568,11 +17568,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: COC(=O)CCSCCOC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OCCSCCC(=O)OC)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(CO[Si](C)(C)C)(OC(C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C)OC1OC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C |ha:27,28,29,30,31,32,37,38,43,44,49,50,hb:28,29,30,31,32,37,38,43,44,45,50,51|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C[Si](C)(C)OC1C(O[Si](C)(C)C)C%91(CO[Si](C)(C)C)OC1CO[Si](C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|},_R3={C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|},_R4={C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|},_R5={C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(CO[Si](C)(C)C)OC(C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={[Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|},_R3={[Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|},_R4={[Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|},_R5={[Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -17750,17 +17750,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: C[Si](C)(C)OC1C(O[Si](C)(C)C)C%91(CO[Si](C)(C)C)OC1CO[Si](C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO[Si](C)(C)C)OC(C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|
 C1(C(O)C(C(OCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,16,17,18,19,20,21,hb:0,1,2,3,4,15,16,17,18,19,20,21|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCCCC.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -17864,11 +17864,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCCCC.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C(OCC1OC(C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)OCc1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |ha:1,2,3,4,5,6,7,15,16,24,25,33,hb:1,2,3,4,5,6,15,16,25,26,27,36|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={c1ccccc1C%91(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: O%91CC1OC(C(O%92)C(O%93)C1O%94)O%95.[*:2]%94.[*:3]%91.[*:4]%93.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91(c1ccccc1)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -18064,13 +18064,13 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #2
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc1C%91(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(c1ccccc1)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #4
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
 C1(C(O)C(C(O)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)OC(CO)C(O%91)C1O.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)OC1CO)O)O%91.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -18144,9 +18144,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OC)C(O)C(OC(CO)C1O)O |ha:0,1,3,4,5,6,7,8,9,10,11,12,hb:0,2,3,4,5,6,7,8,9,10,11,12|
-decomposed molecule: OC1OC(CO)C(O)C(O%91)C1O.[*:4]%91 |$;;;;;;;;;;;;_R4$,RG:_R4={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(OC(CO)C1O)O.[*:4]%91 |$;;;;;;;;;;;;_R4$,RG:_R4={C%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -18201,7 +18201,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #4
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 C1(OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C)OC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C |ha:0,1,2,3,4,8,9,13,14,18,19,23,hb:0,1,2,3,7,8,12,13,14,18,19,23|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(OC(C(O%91)C(O%92)C1O%93)CO%94)O%95.[*:2]%91.[*:3]%94.[*:4]%92.[*:1]%95.[*:5]%93 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -18363,17 +18363,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(CO)OC(C(O)C(O)C1O)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OCC1OC(O)C(O)C(O)C1O
+decomposed molecule: C1(CO)OC(C(O)C(O)C1O)O
 decomposed molecule: 
   -INDIGO-01000000002D
 
@@ -18406,7 +18406,7 @@ M  END
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
 C1(OC(=O)C)C(OC(=O)C)C(OC(COC(=O)C)C1OC(=O)C)OC(=O)C |ha:0,1,5,6,10,11,12,13,14,18,19,23,hb:0,4,5,9,10,11,12,13,17,18,19,23|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -18527,17 +18527,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(CO)C(O)C(C(O)C(OC)O1)O |ha:0,1,2,3,4,5,6,7,8,9,11,12,hb:0,1,2,3,4,5,6,7,8,10,11,12|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1(CO)C(O)C(C(O)C(O%91)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -18592,7 +18592,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 C1(Oc2ccc([N+]([O-])=O)cc2)OC(C(O)C(O)C1O)CO |ha:0,1,11,12,13,14,15,16,17,18,19,20,hb:0,11,12,13,14,15,16,17,18,19,20,21|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)OC(C(O)C(O)C1O)CO.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -18663,9 +18663,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
 C1(OC(=O)C)C(OC(=O)C)C(OC(Oc2ccccc2)C1OC(=O)C)COC(=O)C |ha:0,1,5,6,10,11,12,13,20,21,25,26,hb:0,4,5,9,10,11,12,20,21,22,26,27|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%91.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={c1%91ccccc1.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -18793,17 +18793,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1%91ccccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(OP([O-])([O-])=O)C(O)C(C(O)C(CO)O1)O.[Na+].[Na+] |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -18863,9 +18863,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(O)OC4CO)O)OC3CO)O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,39,40,41,42,43,44,hb:0,1,2,3,4,41,42,43,44,45,46,47|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C%91C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)OC3CO)O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -19064,11 +19064,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C%91C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)OC3CO)O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O |ha:11,12,13,14,15,16,17,18,19,20,32,33,hb:12,13,14,15,16,17,18,19,20,33,34,35|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -19175,11 +19175,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C(=O)O)O1)O)C(=O)O)C)(C)C(=O)O |ha:31,32,33,34,35,36,37,38,39,40,53,55,hb:36,37,38,39,40,41,42,43,44,45,59,61|
-decomposed molecule: OC1C(OC(O%91)C(O%92)C1O)C%93O.[*:8]=%93.[*:5]%92.[*:1]%91 |$;;;;;;;;;;;;_R8;_R5;_R1$,RG:_R1={CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={OC1C(O)C%91OC(C1O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93O.[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -19354,13 +19354,13 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: OC1C(O)C%91OC(C1O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #8
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OCC1OC(C(O)C(O)C1O)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1OC(C%91)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -19434,9 +19434,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1OC(C%91)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 P([O-])(=O)(O)OCC1OC(C(O)C(O)C1O)O.[Na+] |ha:4,5,6,7,8,9,10,11,12,13,14,15,hb:4,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: OC1OC(CO%91)C(O)C(O)C1O.[*:3]%91 |$;;;;;;;;;;;;_R3$,RG:_R3={[O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91CC1OC(C(O)C(O)C1O)O.[*:3]%91 |$;;;;;;;;;;;;_R3$,RG:_R3={P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -19496,9 +19496,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: [O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|
 C1(C(O)C(C(OCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,14,15,16,17,18,19,hb:0,1,2,3,4,13,14,15,16,17,18,19|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -19598,11 +19598,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(Oc4ccc([N+]([O-])=O)cc4)OC3CO)O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,37,38,39,40,41,42,hb:0,1,2,3,4,39,40,41,42,43,44,45|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OC2C(O)C(C(Oc3ccc([N+]([O-])=O)cc3)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -19798,11 +19798,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(Oc3ccc([N+]([O-])=O)cc3)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(Oc4ccc([N+]([O-])=O)cc4)OC3CO)O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,37,38,39,40,41,42,hb:0,1,2,3,4,39,40,41,42,43,44,45|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OC2C(O)C(C(Oc3ccc([N+]([O-])=O)cc3)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -19975,11 +19975,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(Oc3ccc([N+]([O-])=O)cc3)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(Oc3ccc([N+]([O-])=O)cc3)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,26,27,28,29,30,31,hb:0,1,2,3,4,27,28,29,30,31,32,33|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc(cc1)OC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(Oc2ccc([N+]([O-])=O)cc2)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -20129,11 +20129,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc(cc1)OC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(Oc2ccc([N+]([O-])=O)cc2)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(Oc5ccc([N+]([O-])=O)cc5)OC4CO)O)OC3CO)O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,48,49,50,51,52,53,hb:0,1,2,3,4,51,52,53,54,55,56,57|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C%91C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(Oc4ccc([N+]([O-])=O)cc4)OC3CO)O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -20352,11 +20352,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C%91C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(Oc4ccc([N+]([O-])=O)cc4)OC3CO)O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC(=O)CCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,19,20,21,22,23,24,hb:0,1,2,3,4,18,19,20,21,22,23,24|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91(=O)CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -20466,11 +20466,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 c12ccc(Br)cc1ccc(OC1C(O)C(C(O)C(CO)O1)O)c2 |ha:10,11,12,13,14,15,16,17,18,19,20,21,hb:11,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={Brc1cc2ccc%91cc2cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c12ccc(Br)cc1ccc%91c2.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -20545,9 +20545,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: Brc1cc2ccc%91cc2cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c12ccc(Br)cc1ccc%91c2.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 c12ccccc1ccc(OC1C(O)C(C(O)C(CO)O1)O)c2 |ha:9,10,11,12,13,14,15,16,17,18,19,20,hb:10,11,12,13,14,15,16,17,18,19,20,21|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c1c%91ccc2ccccc21.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c12ccccc1ccc%91c2.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -20620,9 +20620,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: c1c%91ccc2ccccc21.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c12ccccc1ccc%91c2.[*:1]%91 |$;;;;;;;;;;_AP1$|
 C1(C(O)OC(CO)C(O)C1O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(CO)OC(O)C(O%91)C1O.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)OC(CO)C(O)C1O)O%91.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -20696,9 +20696,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 c12OC(C=C(C)c1ccc(OC1C(O)C(C(O)C(CO)O1)O)c2)=O |ha:10,11,12,13,14,15,16,17,18,19,20,21,hb:11,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CC1=CC(=O)Oc2cc%91ccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c12OC(C=C(C)c1ccc%91c2)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -20775,9 +20775,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1=CC(=O)Oc2cc%91ccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c12OC(C=C(C)c1ccc%91c2)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5COCC(O)C)OC5C(O)C(O)C(OC5COCC(O)C)OC5C(O)C(O)C(OC5COCC(O)C)OC5C(O)C(O)C(OC5COCC(O)C)O1)O)OC4COCC(O)C)O)OC3COCC(O)C)O)OC2COCC(O)C)O |ha:0,1,2,3,4,5,76,96,97,98,99,104,hb:0,1,2,3,4,80,102,103,104,105,106,111|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CC(O)C%91.[*:1]%91 |$;;;;_AP1$|},_R7={CC(O)COCC1OC(OC2C(COCC(C)O)OC(OC3C(COCC(C)O)OC(OC4C(COCC(C)O)OC(OC5C(COCC(C)O)OC(OC6C(COCC(C)O)OC%91C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C%921.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91C(O)C.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COCC(O)C)O4)OC4C(O)C(O)C(C(COCC(O)C)O4)OC4C(O)C(O)C%92C(COCC(O)C)O4)C(COCC(O)C)O3)O)C(COCC(O)C)O2)O)C(COCC(O)C)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -21031,11 +21031,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC(O)C%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91C(O)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: CC(O)COCC1OC(OC2C(COCC(C)O)OC(OC3C(COCC(C)O)OC(OC4C(COCC(C)O)OC(OC5C(COCC(C)O)OC(OC6C(COCC(C)O)OC%91C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C%921.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COCC(O)C)O4)OC4C(O)C(O)C(C(COCC(O)C)O4)OC4C(O)C(O)C%92C(COCC(O)C)O4)C(COCC(O)C)O3)O)C(COCC(O)C)O2)O)C(COCC(O)C)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(COP(=O)(O)O)C(O)C(C(O)C(OP(=O)(O)O)O1)O.C1CCCCC1N.C1CCCCC1N.C1CCCCC1N.C1CCCCC1N |ha:0,1,2,7,8,9,10,11,12,13,18,19,hb:0,1,6,7,8,9,10,11,12,17,18,19|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(CO%91)C(O)C(C(O)C(O%92)O1)O.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|},_R3={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -21112,11 +21112,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
 [14C]1([14CH2]O)([14CH](O)[14CH]([14CH]([14CH2]O)O1)O)O[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O |ha:11,12,13,14,15,16,17,18,19,20,21,22,hb:12,13,14,15,16,17,18,19,20,21,22,23|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={O[14CH]1[14CH](O)[14CH]([14CH2]O)O[14C]%911[14CH2]O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[14C]1%91([14CH2]O)[14CH](O)[14CH]([14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -21192,9 +21192,9 @@ $END MOL
 
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: O[14CH]1[14CH](O)[14CH]([14CH2]O)O[14C]%911[14CH2]O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: [14C]1%91([14CH2]O)[14CH](O)[14CH]([14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(Oc2ccc([N+]([O-])=O)cc2)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,15,16,17,18,19,20,hb:0,1,2,3,4,15,16,17,18,19,20,21|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -21298,11 +21298,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OCCCCCCCC)C(O)C(C(O)C(CO)O1)O |ha:0,1,10,11,12,13,14,15,16,17,18,19,hb:0,9,10,11,12,13,14,15,16,17,18,19|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -21369,9 +21369,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|
 C12=C(C(C)COC(=O)C)CC(O)C1(C)C=C1C(COC)CCC1([H])C(C)C(O)C2OC1OC(C(O)C(OC(=O)C)C1O)COC(C)(C)C=C |ha:29,30,31,32,33,34,35,36,40,41,42,43,hb:32,33,34,35,36,37,38,42,43,44,45,46|
-decomposed molecule: OC1C(CO%91)OC(O%92)C(O)C1O%93.[*:4]%93.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R4;_R3;_R1$,RG:_R1={CC(=O)OCC(C)C1CC(O)C2(C)C=C3C(CCC3COC)C(C)C(O)C%91C2=1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C=C.[*:1]%91 |$;;;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O%92)C1O)CO%93.[*:3]%93.[*:4]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R4;_R1$,RG:_R1={C12=C(C(C)COC(=O)C)CC(O)C1(C)C=C1C(COC)CCC1([H])C(C)C(O)C%912.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(C)(C)C=C.[*:1]%91 |$;;;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -21519,13 +21519,13 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)OCC(C)C1CC(O)C2(C)C=C3C(CCC3COC)C(C)C(O)C%91C2=1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C12=C(C(C)COC(=O)C)CC(O)C1(C)C=C1C(COC)CCC1([H])C(C)C(O)C%912.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91(C)C=C.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(C)(C)C=C.[*:1]%91 |$;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(O[Si](C)(C)C)C(O)C(C(O)C(CO)O1)O |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -21584,9 +21584,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|
 C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C([O-])=O)O1)O)C([O-])=O)C)(C)C([O-])=O.[Na+].[Na+].[Na+] |ha:31,32,33,34,35,36,37,38,39,40,53,54,hb:36,37,38,39,40,41,42,43,44,45,59,60|
-decomposed molecule: [O-]C%91C1OC(O%92)C(O%93)C(O)C1O.[*:8]=%91.[*:5]%93.[*:1]%92 |$;;;;;;;;;;;;_R8;_R5;_R1$,RG:_R1={CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C([O-])=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={[O-]C(=O)C1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93[O-].[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C([O-])=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -21764,13 +21764,13 @@ $END MOL
 
 mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C([O-])=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C([O-])=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: [O-]C(=O)C1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #8
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(C(O)C(OCC2OC(C(O)C(O)C2O)O)O1)O)COC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,19,20,21,22,hb:0,1,2,3,4,5,6,19,20,21,22,23|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1OC(C%91)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(O%91)O1)O)CO%92.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -21877,11 +21877,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1OC(C%91)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O.O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)OC(CO)C(O%91)C1O.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)OC1CO)O)O%91.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -21955,9 +21955,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.O.O.O.O.O |ha:11,12,13,14,15,16,17,18,19,20,32,33,hb:12,13,14,15,16,17,18,19,20,33,34,35|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -22064,11 +22064,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(COC3C(O)C(C(O)C(CO)O3)O)O2)O)O1)O.O.O.O.O |ha:11,12,13,14,15,16,17,18,19,20,43,44,hb:12,13,14,15,16,17,18,19,20,45,46,47|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -22198,11 +22198,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O.O.O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -22276,9 +22276,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C12(CO)C(O)CC3(C)C4(C)CCC5C(C)(CO)C(CCC5(C)C4CC=C3C1CC(C(OC(=O)C(C)=CC)C2OC(=O)C)(C)C)OC1OC(C(OC2C(O)C(C(O)C(CO)O2)O)C(O)C1OC1C(O)C(C(O)C(CO)O1)O)C(=O)O |ha:44,45,46,47,48,49,61,62,63,64,76,78,hb:49,50,51,52,53,66,67,68,69,70,83,85|
-decomposed molecule: OC1C(O%91)C(O%92)OC(C1O%93)C%94O.[*:8]=%94.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R8;_R5;_R2;_R1$,RG:_R1={CC1(C)CC2C3=CCC4C(C)(CCC5C(C)(CO)C%91CCC54C)C3(C)CC(O)C2(CO)C(OC(C)=O)C1OC(=O)C(C)=CC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O)C1O%93)C%94O.[*:8]=%94.[*:2]%92.[*:1]%91.[*:5]%93 |$;;;;;;;;;;;;_R8;_R2;_R1;_R5$,RG:_R1={C12(CO)C(O)CC3(C)C4(C)CCC5C(C)(CO)C%91CCC5(C)C4CC=C3C1CC(C(OC(=O)C(C)=CC)C2OC(=O)C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -22500,15 +22500,15 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1(C)CC2C3=CCC4C(C)(CCC5C(C)(CO)C%91CCC54C)C3(C)CC(O)C2(CO)C(OC(C)=O)C1OC(=O)C(C)=CC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C12(CO)C(O)CC3(C)C4(C)CCC5C(C)(CO)C%91CCC5(C)C4CC=C3C1CC(C(OC(=O)C(C)=CC)C2OC(=O)C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #8
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(OC(=O)C)C(OC(=O)C)C(OC(COC(=O)C)C1OC(=O)C)OC |ha:0,1,5,6,10,11,12,13,14,18,19,23,hb:0,4,5,9,10,11,12,13,17,18,19,23|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -22627,15 +22627,15 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(COC2C(O)C(C(O)C(CO)O2)O)C(O)C(C(O)(CO)O1)O |ha:2,3,4,5,6,7,8,9,10,11,12,13,hb:2,3,4,5,6,7,8,9,10,11,12,13|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC1(O)OC(C%91)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1(C%91)C(O)C(C(O)(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -22709,9 +22709,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1(O)OC(C%91)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C%91)C(O)C(C(O)(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OS(=O)(=O)c2ccc(C)cc2)C(OS(=O)(=O)c2ccc(C)cc2)C(OC2COC(c3ccccc3)OC12)OC |ha:0,1,12,13,24,25,26,27,28,36,37,38,hb:0,12,13,25,26,27,28,29,39,40,41,42|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:1]%94.[*:6]%92%93 |$_R5;;;;;;;;;;;;;_R4;_R1;_R6$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R4={Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:6]%94%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R6;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R4={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -22854,13 +22854,13 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #6
   fragment #0: C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|
 C1(COC(=O)NCCCCCCC)C(O)C(C(O)C(OC)O1)O |ha:0,1,2,13,14,15,16,17,18,19,21,22,hb:0,1,12,13,14,15,16,17,18,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R3={CCCCCCCNC%91=O.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(CO%91)C(O)C(C(O)C(O%92)O1)O.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R3={C%91(=O)NCCCCCCC.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -22945,9 +22945,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: CCCCCCCNC%91=O.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)NCCCCCCC.[*:1]%91 |$;;;;;;;;;;_AP1$|
 C1(C(O)C(C(COP(=O)(O)OP(=O)(O)OC2C(O)C(C(O)C(C(=O)O)O2)O)O1)O)N1C=CC(=O)NC1=O.N.N.N |ha:14,15,16,17,18,19,20,21,22,24,25,26,hb:14,15,16,17,18,19,20,21,23,24,25,26|
-decomposed molecule: OC1C(O)C(OC(O%91)C1O)C%92O.[*:8]=%92.[*:1]%91 |$;;;;;;;;;;;;_R8;_R1$,RG:_R1={OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(C%92O)O1)O.[*:8]=%92.[*:1]%91 |$;;;;;;;;;;;;_R8;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -23060,11 +23060,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #8
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC(=O)CCCCCCCCC)O1)O |ha:11,12,13,14,15,16,17,18,19,20,32,33,hb:12,13,14,15,16,17,18,19,20,32,33,34|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(=O)CCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -23170,11 +23170,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC(=O)CCCCCCCCCCC)O1)O |ha:11,12,13,14,15,16,17,18,19,20,34,35,hb:12,13,14,15,16,17,18,19,20,34,35,36|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(=O)CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -23284,11 +23284,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC(C(O)C1O)OC2CO)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO |ha:0,1,49,50,51,52,53,54,55,56,57,58,hb:0,52,53,54,55,56,57,58,59,60,61,62|
-decomposed molecule: OCC1OC(O%91)C(O)C(O)C1O%92.[*:7]%92%91 |$;;;;;;;;;;;;_R7$,RG:_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O%92)OC1CO)O.[*:7]%91%92 |$;;;;;;;;;;;;_R7$,RG:_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -23476,9 +23476,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(C(O)C5O)OC5C(O)C(O)C(C(CO)O5)OC5C(O)C(O)C(C(CO)O5)OC(C(O)C1O)OC2CO)CO)C(O)C4O)CO)C(O)C3O)CO |ha:0,1,42,43,44,45,46,47,48,49,50,51,hb:0,45,46,47,48,49,50,51,52,53,54,55|
-decomposed molecule: OCC1OC(O%91)C(O)C(O)C1O%92.[*:7]%92%91 |$;;;;;;;;;;;;_R7$,RG:_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O%92)OC1CO)O.[*:7]%91%92 |$;;;;;;;;;;;;_R7$,RG:_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(O)C3O)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -23643,9 +23643,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(O)C3O)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C123C(O)C(C([H])(CCC1([H])C1(C)CC(CC(C(=O)O)C1([H])CC2)OC1OC(C(OS([O-])(=O)=O)C(OS([O-])(=O)=O)C1OC(=O)CC(C)C)CO)C3)=C.[K+].[K+] |ha:23,24,25,26,27,28,33,34,39,40,47,48,hb:26,27,28,29,30,35,36,41,42,43,50,51|
-decomposed molecule: OCC1OC(O%91)C(O%92)C(O%93)C1O%94.[*:5]%92.[*:4]%93.[*:2]%94.[*:1]%91 |$;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={CC12CC%91CC(C1CCC13CC(CCC12)C(=C)C3O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={CC(C)CC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO.[*:2]%92.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R4;_R1;_R5$,RG:_R1={C123C(O)C(C([H])(CCC1([H])C1(C)CC%91CC(C(=O)O)C1([H])CC2)C3)=C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={C%91(=O)CC(C)C.[*:1]%91 |$;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -23810,15 +23810,15 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC12CC%91CC(C1CCC13CC(CCC12)C(=C)C3O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C123C(O)C(C([H])(CCC1([H])C1(C)CC%91CC(C(=O)O)C1([H])CC2)C3)=C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)CC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91(=O)CC(C)C.[*:1]%91 |$;;;;;;_AP1$|
 C1(CO)(C(O)C(C(COC(=O)CCCCCCCCC)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:22,23,24,25,26,27,28,29,30,31,32,33,hb:23,24,25,26,27,28,29,30,31,32,33,34|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCCCC(=O)OCC1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)C(O)C(C(COC(=O)CCCCCCCCC)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -23914,9 +23914,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCC(=O)OCC1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(COC(=O)CCCCCCCCC)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C([3H])([3H])O)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:13,14,15,16,17,18,19,20,21,22,23,24,hb:14,15,16,17,18,19,20,21,22,23,24,25|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[3H]C([3H])(O)C1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(C([3H])([3H])O)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -23994,9 +23994,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [3H]C([3H])(O)C1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(C([3H])([3H])O)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 C1(OCC(O)C(O)C(O)C(O)CO)C(O)C(C(O)C(CO)O1)O |ha:0,1,13,14,15,16,17,18,19,20,21,22,hb:0,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC(O)C(O)C(O)C(O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C(O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -24069,9 +24069,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C(O)C(O)C(O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C(O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)OC3CO)O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,28,29,30,31,32,33,hb:0,1,2,3,4,29,30,31,32,33,34,35|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OC2C(O)C(C(O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -24247,11 +24247,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC(C(O)CO)C(O)C(O)CO)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC(CO)C(O)C%91C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -24380,11 +24380,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC(CO)C(O)C%91C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C(O)CO)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC(C(O)CO)C(O)C(O)CO)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC(CO)C(O)C%91C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -24490,11 +24490,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC(CO)C(O)C%91C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C(O)CO)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C12(CCc3cc(O)ccc3C1(CCC1(C)C(O)CCC21[H])[H])[H].C12OC(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(C(CO)O5)OC5C(O)C(O)C(C(CO)O5)OC5C(O)C(C)C(C(CO)O5)OC5C(O)C(O)C(C(CO)O5)O1)O)C(CO)O4)O)C(CO)O3)O)C(O)C2OCCCO)CO |ha:23,24,25,26,27,82,94,95,96,97,102,103,hb:26,27,28,29,89,103,104,105,106,107,112,113|
-decomposed molecule: OC1C(O%91)C(OC(CO)C1O%92)O%93.[*:5]%91.[*:7]%92%93 |$;;;;;;;;;;;;_R5;_R7$,RG:_R5={OCCC%91.[*:1]%91 |$;;;;_AP1$|},_R7={CC1C(OC2OC(CO)C%91C(O)C2O)C(CO)OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
+decomposed molecule: C1(OC(C(O%91)C(O)C1O%92)CO)O%93.[*:7]%91%93.[*:5]%92 |$;;;;;;;;;;;;_R7;_R5$,RG:_R5={C%91CCO.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(C)C(C(OC3C(O)C(C(OC4C(O)C(O)C(OC4CO)OC4C(O)C(O)C(OC4CO)OC4C(O)C(O)C%92OC4CO)OC3CO)O)OC2CO)O)OC1CO)O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -24701,11 +24701,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
-  fragment #0: OCCC%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91CCO.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: CC1C(OC2OC(CO)C%91C(O)C2O)C(CO)OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(C)C(C(OC3C(O)C(C(OC4C(O)C(O)C(OC4CO)OC4C(O)C(O)C(OC4CO)OC4C(O)C(O)C%92OC4CO)OC3CO)O)OC2CO)O)OC1CO)O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OCCSCCC(=O)OCC)OC2CO)O)OC1CO)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O |ha:0,1,2,3,4,5,27,28,29,30,31,32,hb:0,1,2,3,4,27,28,29,30,31,32,33|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCOC(=O)CCSCCOC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OCCSCCC(=O)OCC)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -24855,11 +24855,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCOC(=O)CCSCCOC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OCCSCCC(=O)OCC)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OCCCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,18,19,20,21,22,23,hb:0,1,2,3,4,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -24967,11 +24967,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OCCSCCCCCCCCCCCCCCCCCC)OC2CO)O)OC1CO)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O |ha:0,1,2,3,4,5,38,39,40,41,42,43,hb:0,1,2,3,4,38,39,40,41,42,43,44|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCCCCCCCCCCCCSCCOC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OCCSCCCCCCCCCCCCCCCCCC)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -25143,11 +25143,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCCCCCCSCCOC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OCCSCCCCCCCCCCCCCCCCCC)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(COP([O-])([O-])=O)O1)O)OC1C(O)C(C(O)C(CO)O1)O.[K+].[K+] |ha:15,16,17,18,19,20,21,22,23,24,25,26,hb:16,17,18,19,20,21,22,23,24,25,26,27|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P([O-])(=O)OCC1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)C(O)C(C(COP([O-])([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -25230,9 +25230,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P([O-])(=O)OCC1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(COP([O-])([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(COP([O-])([O-])=O)O1)O)OC1C(O)C(C(O)C(CO)O1)O.[K+].[K+] |ha:0,1,2,3,4,5,6,7,8,13,14,15,hb:0,1,2,3,4,5,6,7,12,13,14,15|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO%91)O1)O)O%92.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -25325,11 +25325,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(O*)OC2CO)O)OC1CO)O)OC1C(O)C(C(O*)C(CO)O1)O |$;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;X;;;;;$,ha:0,1,2,3,4,5,18,19,20,21,22,23,hb:0,1,2,3,4,18,19,20,21,22,23,24|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC1C(O*)OC(CO)C%91C1O.[*:1]%91 |$;;;;X;;;;;;;;_AP1$|},_R2={OC1C%91OC(CO)C(O*)C1O.[*:1]%91 |$;;;;;;;;;X;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(O*)OC1CO)O.[*:1]%91 |$;;;;;;X;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O*)C(CO)O1)O.[*:1]%91 |$;;;;;;X;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -25440,11 +25440,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O*)OC(CO)C%91C1O.[*:1]%91 |$;;;;X;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O*)OC1CO)O.[*:1]%91 |$;;;;;;X;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C%91OC(CO)C(O*)C1O.[*:1]%91 |$;;;;;;;;;X;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O*)C(CO)O1)O.[*:1]%91 |$;;;;;;X;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OC(C(O)CO)C(O)C(O)C=O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC(O)C%91C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -25517,9 +25517,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C%91C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C(O)CO)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(COC(=O)CCCCCCCCCCCCCCC)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:28,29,30,31,32,33,34,35,36,37,38,39,hb:29,30,31,32,33,34,35,36,37,38,39,40|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCCCCCCCCCC(=O)OCC1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)C(O)C(C(COC(=O)CCCCCCCCCCCCCCC)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -25627,9 +25627,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCCCC(=O)OCC1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(COC(=O)CCCCCCCCCCCCCCC)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(COOC2(CC)C(O)C(C(CO)O2)O)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:23,24,25,26,27,28,29,30,31,32,33,34,hb:25,26,27,28,29,30,31,32,33,34,35,36|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCC1(OOCC2%91OC(CO)C(O)C2O)OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(COOC2(CC)C(O)C(C(CO)O2)O)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -25728,9 +25728,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCC1(OOCC2%91OC(CO)C(O)C2O)OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COOC2(CC)C(O)C(C(CO)O2)O)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(Oc4ccc([N+]([O-])=O)cc4)OC3CO)O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CNc3[n]cccc3)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,37,38,39,40,41,42,hb:0,1,2,3,4,39,40,41,42,43,44,45|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1OC1OC(CNc2cccc[n]2)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OC2C(O)C(C(Oc3ccc([N+]([O-])=O)cc3)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(O)C(CNc3[n]cccc3)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -25916,11 +25916,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(Oc3ccc([N+]([O-])=O)cc3)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1OC1OC(CNc2cccc[n]2)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CNc3[n]cccc3)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6COCC(O)C)OC6C(O)C(O)C(OC6COCC(O)C)OC6C(O)C(O)C(OC6COCC(O)C)OC6C(O)C(O)C(OC6COCC(O)C)O1)OC5COCC(O)C)O)OC4COCC(O)C)O)OC3COCC(O)C)O)OC2COCC(O)C)O |ha:0,1,2,3,4,5,83,111,112,113,114,119,hb:0,1,2,3,4,87,118,119,120,121,122,127|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CC(O)C%91.[*:1]%91 |$;;;;_AP1$|},_R7={CC(O)COCC1OC(OC2C(COCC(C)O)OC(OC3C(COCC(C)O)OC(OC4C(COCC(C)O)OC(OC5C(COCC(C)O)OC(OC6C(COCC(C)O)OC(OC7C(COCC(C)O)OC%91C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C%921.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91C(O)C.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(COCC(O)C)O4)OC4C(O)C(O)C(C(COCC(O)C)O4)OC4C(O)C(O)C(C(COCC(O)C)O4)OC4C(O)C(O)C%92C(COCC(O)C)O4)O)C(COCC(O)C)O3)O)C(COCC(O)C)O2)O)C(COCC(O)C)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -26205,11 +26205,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC(O)C%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91C(O)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: CC(O)COCC1OC(OC2C(COCC(C)O)OC(OC3C(COCC(C)O)OC(OC4C(COCC(C)O)OC(OC5C(COCC(C)O)OC(OC6C(COCC(C)O)OC(OC7C(COCC(C)O)OC%91C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C%921.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(COCC(O)C)O4)OC4C(O)C(O)C(C(COCC(O)C)O4)OC4C(O)C(O)C(C(COCC(O)C)O4)OC4C(O)C(O)C%92C(COCC(O)C)O4)O)C(COCC(O)C)O3)O)C(COCC(O)C)O2)O)C(COCC(O)C)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(C(O)C(C(O)C(CO)O1)O)OC(C(O)CO)C(O)C(O)C=O.O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC(O)C%91C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -26282,9 +26282,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C%91C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C(O)CO)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OP([O-])([O-])=O)C(O)C(C(O)C(CO)O1)O.O.O.[K+].[K+] |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -26344,9 +26344,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
 C1(OP([O-])([O-])=O)C(O)C(C(O)C(CO)O1)O.O.[K+].[K+] |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -26406,9 +26406,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
 C1(CO)(OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO)OC1C(O)C(C(O)C(CO)O1)O.O |ha:22,23,24,25,26,27,28,29,30,31,32,33,hb:24,25,26,27,28,29,30,31,32,33,34,35|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C(O)C(OC(CO)C1O)OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -26505,9 +26505,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(CO)(OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO)OC1C(O)C(C(O)C(CO)O1)O.O.O |ha:22,23,24,25,26,27,28,29,30,31,32,33,hb:24,25,26,27,28,29,30,31,32,33,34,35|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C(O)C(OC(CO)C1O)OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -26604,9 +26604,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(O)OC2CO)O)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O.O |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -26713,11 +26713,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.O |ha:11,12,13,14,15,16,17,18,19,20,32,33,hb:12,13,14,15,16,17,18,19,20,33,34,35|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -26824,11 +26824,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(COC3C(O)C(C(O)C(CO)O3)O)O2)O)O1)O.O.O.O |ha:11,12,13,14,15,16,17,18,19,20,43,44,hb:12,13,14,15,16,17,18,19,20,45,46,47|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -26958,11 +26958,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(COC3C(O)C(C(O)C(CO)O3)O)O2)O)O1)O.O |ha:11,12,13,14,15,16,17,18,19,20,43,44,hb:12,13,14,15,16,17,18,19,20,45,46,47|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -27092,11 +27092,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(C(C(O)C6O)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC(C(O)C1O)OC2CO)CO)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO.O |ha:0,1,58,59,60,61,62,63,64,65,66,67,hb:0,62,63,64,65,66,67,68,69,70,71,72|
-decomposed molecule: OCC1OC(O%91)C(O)C(O)C1O%92.[*:7]%92%91 |$;;;;;;;;;;;;_R7$,RG:_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O%92)OC1CO)O.[*:7]%91%92 |$;;;;;;;;;;;;_R7$,RG:_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(O)C4O)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)CO)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -27307,9 +27307,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(O)C4O)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)CO)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)OC3CO)O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.O |ha:0,1,2,3,4,5,28,29,30,31,32,33,hb:0,1,2,3,4,29,30,31,32,33,34,35|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OC2C(O)C(C(O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -27462,11 +27462,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1C(C)(C)C(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C(=O)O)O1)O)C(=O)O)C)(C)C(=O)O.N.O.O.O |ha:30,31,32,33,34,35,36,37,38,39,52,54,hb:35,36,37,38,39,40,41,42,43,44,58,60|
-decomposed molecule: OC1C(OC(O%91)C(O%92)C1O)C%93O.[*:8]=%93.[*:5]%92.[*:1]%91 |$;;;;;;;;;;;;_R8;_R5;_R1$,RG:_R1={CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={OC1C(O)C%91OC(C1O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93O.[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -27639,13 +27639,13 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: OC1C(O)C%91OC(C1O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #8
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 P([O-])([O-])(=O)OC1OC(C(O)C(O)C1O)COP([O-])([O-])=O.O.[K+].[K+].[K+].[K+] |ha:4,5,6,7,8,9,10,11,12,13,14,15,hb:4,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|},_R3={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O)C1O)CO%92.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|},_R3={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -27724,11 +27724,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
 C1(C(O)OC(CO)C(O)C1O)OC1C(O)C(C(O)C(CO)O1)O.O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(CO)OC(O)C(O%91)C1O.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)OC(CO)C(O)C1O)O%91.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -27802,9 +27802,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)OC(C(O)C(O)C1O)O.O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OCC1OC(O)C(O)C(O)C1O
+decomposed molecule: C1(CO)OC(C(O)C(O)C1O)O
 decomposed molecule: 
   -INDIGO-01000000002D
 
@@ -27837,7 +27837,7 @@ M  END
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
 C1(C(O)C(C(O)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O.O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)OC(CO)C(O%91)C1O.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)OC1CO)O)O%91.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -27911,9 +27911,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(C(O)C5O)OC5C(O)C(O)C(C(CO)O5)OC5C(O)C(O)C(C(CO)O5)OC(C(O)C1O)OC2CO)CO)C(O)C4O)CO)C(O)C3O)CO.O |ha:0,1,42,43,44,45,46,47,48,49,50,51,hb:0,45,46,47,48,49,50,51,52,53,54,55|
-decomposed molecule: OCC1OC(O%91)C(O)C(O)C1O%92.[*:7]%92%91 |$;;;;;;;;;;;;_R7$,RG:_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O%92)OC1CO)O.[*:7]%91%92 |$;;;;;;;;;;;;_R7$,RG:_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(O)C3O)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -28078,9 +28078,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(O)C3O)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC(C(O)C1O)OC2CO)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO.O |ha:0,1,49,50,51,52,53,54,55,56,57,58,hb:0,52,53,54,55,56,57,58,59,60,61,62|
-decomposed molecule: OCC1OC(O%91)C(O)C(O)C1O%92.[*:7]%92%91 |$;;;;;;;;;;;;_R7$,RG:_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O%92)OC1CO)O.[*:7]%91%92 |$;;;;;;;;;;;;_R7$,RG:_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -28268,9 +28268,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(OP([O-])([O-])=O)C(O)C(C(O)C(CO)O1)O.O.[Na+].[Na+] |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -28330,9 +28330,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
 C1(OP([O-])([O-])=O)C(O)C(C(O)C(CO)O1)O.O.O.O.O.[Na+].[Na+] |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -28392,9 +28392,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(O)OC4CO)O)OC3CO)O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.O |ha:0,1,2,3,4,5,39,40,41,42,43,44,hb:0,1,2,3,4,41,42,43,44,45,46,47|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C%91C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)OC3CO)O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -28593,11 +28593,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C%91C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)OC3CO)O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OC(C(O)CO)C(O)C(O)C=O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,28,29,30,31,32,33,hb:0,1,2,3,4,28,29,30,31,32,33,34|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC(CO)C(OC1OC(CO)C%91C(O)C1O)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OC(C(O)CO)C(O)C(O)C=O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -28749,11 +28749,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC(CO)C(OC1OC(CO)C%91C(O)C1O)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC(C(O)CO)C(O)C(O)C=O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O)OC(C(O)CO)C(O)C(O)C=O |ha:0,1,2,3,4,5,6,7,8,20,21,22,hb:0,1,2,3,4,5,6,7,20,21,22,23|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OCC(O)C%91C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO%91)O1)O)O%92.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -28859,11 +28859,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C%91C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C(O)CO)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(COC(=O)CCCCCCCC=CCCCCCCCC)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC(=O)CCCCCCCC=CCCCCCCCC)O1)O |ha:30,31,32,33,34,35,36,37,38,39,59,60,hb:31,32,33,34,35,36,37,38,39,59,60,61|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={CCCCCCCCC=CCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={CCCCCCCCC=CCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(COC(=O)CCCCCCCC=CCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)CCCCCCCC=CCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -29023,11 +29023,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCC=CCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)CCCCCCCC=CCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CCCCCCCCC=CCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCCCCC=CCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(COC(=O)CCCCCCCCCCCCCCC)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC(=O)CCCCCCCCCCCCCCC)O1)O |ha:28,29,30,31,32,33,34,35,36,37,55,56,hb:29,30,31,32,33,34,35,36,37,55,56,57|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={CCCCCCCCCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={CCCCCCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(COC(=O)CCCCCCCCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)CCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -29179,11 +29179,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)CCCCCCCCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CCCCCCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
 C1(COC(=O)CCCCCCCCCCCCCCCCC)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC(=O)CCCCCCCCCCCCCCCCC)O1)O |ha:30,31,32,33,34,35,36,37,38,39,59,60,hb:31,32,33,34,35,36,37,38,39,59,60,61|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={CCCCCCCCCCCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={CCCCCCCCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(COC(=O)CCCCCCCCCCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)CCCCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -29343,11 +29343,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)CCCCCCCCCCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CCCCCCCCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(COC(=O)CCCCCCCCCCCCC)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:26,27,28,29,30,31,32,33,34,35,36,37,hb:27,28,29,30,31,32,33,34,35,36,37,38|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(COC(=O)CCCCCCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -29451,9 +29451,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)CCCCCCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(COC(=O)CCCCCCCC=CCCCCCCCC)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:30,31,32,33,34,35,36,37,38,39,40,41,hb:31,32,33,34,35,36,37,38,39,40,41,42|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCCC=CCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(COC(=O)CCCCCCCC=CCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -29565,9 +29565,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCC=CCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)CCCCCCCC=CCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(COC(=O)CCCCCCCCCCCCCCCCC)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:30,31,32,33,34,35,36,37,38,39,40,41,hb:31,32,33,34,35,36,37,38,39,40,41,42|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCCCCCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(COC(=O)CCCCCCCCCCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -29679,9 +29679,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)CCCCCCCCCCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 c12c(Cl)c(ccc1[nH]cc2OC1C(O)C(C(O)C(CO)O1)O)Br |ha:10,11,12,13,14,15,16,17,18,19,20,21,hb:12,13,14,15,16,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={Clc1c(Br)ccc2[nH]cc%91c21.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c12c(Cl)c(ccc1[nH]cc%912)Br.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -29762,9 +29762,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: Clc1c(Br)ccc2[nH]cc%91c21.[*:1]%91 |$;;;;;;;;;;;_AP1$,SgD:5:MRV_IMPLICIT_H:IMPL_H1::: :|
+  fragment #0: c12c(Cl)c(ccc1[nH]cc%912)Br.[*:1]%91 |$;;;;;;;;;;;_AP1$,SgD:5:MRV_IMPLICIT_H:IMPL_H1::: :|
 C1(COP(=O)(O)O)C(O)C(C(O)C(OP(=O)(O)O)O1)O.C1CCCCC1N.C1CCCCC1N.C1CCCCC1N.C1CCCCC1N.O |ha:0,1,2,7,8,9,10,11,12,13,18,19,hb:0,1,6,7,8,9,10,11,12,17,18,19|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(CO%91)C(O)C(C(O)C(O%92)O1)O.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|},_R3={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -29841,11 +29841,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
 C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C(=O)O)O1)O)C(=O)O)C)(C)C(=O)O.N |ha:31,32,33,34,35,36,37,38,39,40,53,55,hb:36,37,38,39,40,41,42,43,44,45,59,61|
-decomposed molecule: OC1C(OC(O%91)C(O%92)C1O)C%93O.[*:8]=%93.[*:5]%92.[*:1]%91 |$;;;;;;;;;;;;_R8;_R5;_R1$,RG:_R1={CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={OC1C(O)C%91OC(C1O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93O.[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -30020,13 +30020,13 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: OC1C(O)C%91OC(C1O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #8
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(C(OCCCCCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,20,21,22,23,24,25,hb:0,1,2,3,4,19,20,21,22,23,24,25|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -30138,11 +30138,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(O[Si](C)(C)C)C(OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC1OC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C |ha:0,1,6,7,8,9,10,15,16,21,22,27,hb:0,5,6,7,8,9,14,15,20,21,22,27|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C[Si](C)(C)OC1C%91OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|},_R3={C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|},_R4={C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|},_R5={C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(OC(CO%92)C(O%93)C1O%94)O%95.[*:2]%93.[*:3]%92.[*:4]%94.[*:1]%95.[*:5]%91 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91OC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={[Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|},_R3={[Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|},_R4={[Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|},_R5={[Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -30320,17 +30320,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: C[Si](C)(C)OC1C%91OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|
 [14CH]1(OP([O-])([O-])=O)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[K+].[K+] |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: [14CH]1(O%91)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -30391,9 +30391,9 @@ $END MOL
 
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
 [14CH]1([14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O)O[14CH]([14CH](O)[14CH2]O)[14CH](O)[14CH](O)[14CH]=O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={O[14CH2][14CH](O)[14CH]%91[14CH](O)[14CH](O)[14CH]=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: [14CH]1([14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[14CH]%91([14CH](O)[14CH2]O)[14CH](O)[14CH](O)[14CH]=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -30468,9 +30468,9 @@ $END MOL
 
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: O[14CH2][14CH](O)[14CH]%91[14CH](O)[14CH](O)[14CH]=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: [14CH]%91([14CH](O)[14CH2]O)[14CH](O)[14CH](O)[14CH]=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 [14CH]1([14CH](O)[14CH]([14CH](O[14CH]([14CH](O)[14CH2]O)[14CH](O)[14CH](O)[14CH]=O)O[14CH]1[14CH2]O)O)O[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,16,17,18,19,20,21,22|
-decomposed molecule: O[14CH]1[14CH](O%91)O[14CH]([14CH2]O)[14CH](O%92)[14CH]1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={O[14CH2][14CH](O)[14CH]%91[14CH](O)[14CH](O)[14CH]=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={O[14CH2][14CH]1O[14CH]%91[14CH](O)[14CH](O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: [14CH]1([14CH](O)[14CH]([14CH](O%91)O[14CH]1[14CH2]O)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[14CH]%91([14CH](O)[14CH2]O)[14CH](O)[14CH](O)[14CH]=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={[14CH]1%91[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -30579,11 +30579,11 @@ $END MOL
 
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: O[14CH2][14CH](O)[14CH]%91[14CH](O)[14CH](O)[14CH]=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: [14CH]%91([14CH](O)[14CH2]O)[14CH](O)[14CH](O)[14CH]=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O[14CH2][14CH]1O[14CH]%91[14CH](O)[14CH](O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: [14CH]1%91[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 [14CH]1(OC)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O |ha:0,1,3,4,5,6,7,8,9,10,11,12,hb:0,2,3,4,5,6,7,8,9,10,11,12|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: [14CH]1(O%91)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -30639,7 +30639,7 @@ mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(C([3H])([3H])O)O2)O)O1)O |ha:11,12,13,14,15,16,17,18,19,20,34,35,hb:12,13,14,15,16,17,18,19,20,35,36,37|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={[3H]C([3H])(O)C1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(C([3H])([3H])O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -30750,11 +30750,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: [3H]C([3H])(O)C1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(C([3H])([3H])O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 [14C]1([14CH2]O)([14CH](O)[14CH]([14CH]([14CH2]O)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:11,12,13,14,15,16,17,18,19,20,21,22,hb:12,13,14,15,16,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={O[14CH]1[14CH](O)[14CH]([14CH2]O)O[14C]%911[14CH2]O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[14C]1%91([14CH2]O)[14CH](O)[14CH]([14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -30829,9 +30829,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: O[14CH]1[14CH](O)[14CH]([14CH2]O)O[14C]%911[14CH2]O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: [14C]1%91([14CH2]O)[14CH](O)[14CH]([14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C([3H])(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:12,13,14,15,16,17,18,19,20,21,22,23,hb:13,14,15,16,17,18,19,20,21,22,23,24|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[3H]C1(CO)OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)C(O)C(C([3H])(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -30907,9 +30907,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [3H]C1(CO)OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C([3H])(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)O[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O |ha:11,12,13,14,15,16,17,18,19,20,21,22,hb:12,13,14,15,16,17,18,19,20,21,22,23|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -30984,9 +30984,9 @@ $END MOL
 
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(C([3H])([3H])O)O1)O |ha:11,12,13,14,15,16,17,18,19,22,23,24,hb:12,13,14,15,16,17,18,19,22,23,24,25|
-decomposed molecule: OC1C(O)C(OC(O%91)C1O)C%92%93O.[*:9]%92.[*:8]%93.[*:1]%91 |$;;;;;;;;;;;;_R9;_R8;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R8={[3H]%91.[*:1]%91 |$;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(C%92%93O)O1)O.[*:8]%92.[*:9]%93.[*:1]%91 |$;;;;;;;;;;;;_R8;_R9;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R8={[3H]%91.[*:1]%91 |$;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -31084,13 +31084,13 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #8
   fragment #0: [3H]%91.[*:1]%91 |$;_AP1$|
   RGROUP #9
   fragment #0: [3H]%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(C(COP(=O)(O)OP(=O)(O)O[14CH]2[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O2)O)O1)O)N1C=CC(=O)NC1=O |ha:14,15,16,17,18,19,20,21,22,23,24,25,hb:14,15,16,17,18,19,20,21,22,23,24,25|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -31192,9 +31192,9 @@ $END MOL
 
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(COP(=O)(O)OP(=O)(O)OC2C(O)C(C(O)C(C([3H])([3H])O)O2)O)O1)O)N1C=CC(=O)NC1=O |ha:14,15,16,17,18,19,20,21,22,25,26,27,hb:14,15,16,17,18,19,20,21,24,25,26,27|
-decomposed molecule: OC1C(O)C(OC(O%91)C1O)C%92%93O.[*:9]%92.[*:8]%93.[*:1]%91 |$;;;;;;;;;;;;_R9;_R8;_R1$,RG:_R1={OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R8={[3H]%91.[*:1]%91 |$;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(C%92%93O)O1)O.[*:9]%92.[*:8]%93.[*:1]%91 |$;;;;;;;;;;;;_R9;_R8;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R8={[3H]%91.[*:1]%91 |$;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -31319,13 +31319,13 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #8
   fragment #0: [3H]%91.[*:1]%91 |$;_AP1$|
   RGROUP #9
   fragment #0: [3H]%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(C(COP(=O)(O)OP(=O)(O)O[14CH]2[14CH](O)[14CH]([14CH](O)[14CH]([14C](=O)O)O2)O)O1)O)N1C=CC(=O)NC1=O |ha:14,15,16,17,18,19,20,21,22,24,25,26,hb:14,15,16,17,18,19,20,21,23,24,25,26|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O[14CH](O%91)[14CH]1O)[14C]%92O.[*:9]=%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14C]%92O)O1)O.[*:9]=%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -31439,11 +31439,11 @@ $END MOL
 
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #9
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(O)(CO)OCC(OC2OC(C(O)C(O)C2O)CO)C(O)C1O |ha:7,8,9,10,11,12,13,14,15,16,17,18,hb:7,8,9,10,11,12,13,14,15,16,17,18|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC1(O)OCC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O)C1O)CO.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1(O)(CO)OCC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -31517,9 +31517,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1(O)OCC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1(O)(CO)OCC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O |ha:11,12,13,14,15,16,17,29,30,31,32,33,hb:12,13,14,15,16,17,30,31,32,33,34,35|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O%92)C(CO)O1)O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -31626,11 +31626,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OCC(O)C(O)C(O)C(O)CO)C(O)C(O)C(O)C(CO)O1.C1(OCC(O)C(O)C(O)C(O)CO)C(O)C(C(O)C(CO)O1)O |ha:0,1,13,14,15,16,17,18,19,20,21,22,hb:0,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC(O)C(O)C(O)C(O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(O)C(O)C(CO)O1.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C(O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -31703,9 +31703,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C(O)C(O)C(O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C(O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OC(=O)C)C(COC(=O)C)OC(OC(=O)C)C(O)C1OC(=O)C |ha:0,1,5,6,7,11,12,13,17,18,19,20,hb:0,4,5,6,10,11,12,16,17,18,19,20|
-decomposed molecule: OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O)C1O%94.[*:2]%91.[*:3]%92.[*:4]%94.[*:1]%93 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -31810,15 +31810,15 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(C(O)C(C(O)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O.O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)OC(CO)C(O%91)C1O.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)OC1CO)O)O%91.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -31892,9 +31892,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OC2C(O)C(C(O)C(CO)O2)O)C(O)C(OC1CO)(O)CO |ha:1,2,3,4,5,6,7,8,9,10,11,12,hb:1,2,3,4,5,6,7,8,9,10,11,12|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C%91C(CO)OC1(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91C(O)C(OC1CO)(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -31968,9 +31968,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C%91C(CO)OC1(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(OC1CO)(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(CO)O1)O)(COC1(C(O)C(C(CO)O1)O)COC1(CO)C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:33,34,35,36,37,38,39,40,41,42,43,44,hb:36,37,38,39,40,41,42,43,44,45,46,47|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C(O)C(CO)OC1(COC1(CO)OC(CO)C(O)C1O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(C(O)C(C(CO)O1)O)COC1(C(O)C(C(CO)O1)O)COC1(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -32090,9 +32090,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC1(COC1(CO)OC(CO)C(O)C1O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(C(O)C(C(CO)O1)O)COC1(C(O)C(C(CO)O1)O)COC1(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OCC1OC(C(O)C(O)C1O)O.O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1OC(C%91)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -32166,9 +32166,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1OC(C%91)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OCC1OC(C(O)C(O)C1O)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1OC(C%91)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -32242,9 +32242,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1OC(C%91)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC)C5OC)OC5OC(CO)C(C(OC)C5OC)OC5OC(CO)C(C(OC)C5OC)OC(OC1COC)C(OC)C2OC)CO)C(OC)C4OC)CO)C(OC)C3OC)COC |ha:0,1,48,49,50,51,52,53,55,56,58,59,hb:0,51,52,53,54,55,56,58,59,61,62,63|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COCC1OC%91C(OC)C(OC)C1OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C%92C(OC)C4OC)C(OC)C3OC)C(OC)C2OC)C(OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(CO)C(C(OC)C3OC)OC3OC(CO)C%92C(OC)C3OC)CO)C(OC)C2OC)CO)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -32473,9 +32473,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COCC1OC%91C(OC)C(OC)C1OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C%92C(OC)C4OC)C(OC)C3OC)C(OC)C2OC)C(OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(CO)C(C(OC)C3OC)OC3OC(CO)C%92C(OC)C3OC)CO)C(OC)C2OC)CO)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC(=O)C(F)(F)F)C5OC)OC5OC(COC)C(C(OC(=O)C(F)(F)F)C5OC)OC5OC(COC)C(C(OC(=O)C(F)(F)F)C5OC)OC(OC1COC)C(OC)C2OC(=O)C(F)(F)F)COC)C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)C(F)(F)F)C3OC)COC |ha:0,1,65,66,67,68,69,70,72,73,75,76,hb:0,68,69,70,71,72,73,75,76,78,79,80|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COCC1OC(OC2C(OC(=O)C(F)(F)F)C(OC)C(OC3C(OC(=O)C(F)(F)F)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC(=O)C(F)(F)F)C1OC1OC(COC)C(OC2OC(COC)C%92C(OC(=O)C(F)(F)F)C2OC)C(OC(=O)C(F)(F)F)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C%92C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -32768,13 +32768,13 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COCC1OC(OC2C(OC(=O)C(F)(F)F)C(OC)C(OC3C(OC(=O)C(F)(F)F)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC(=O)C(F)(F)F)C1OC1OC(COC)C(OC2OC(COC)C%92C(OC(=O)C(F)(F)F)C2OC)C(OC(=O)C(F)(F)F)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C%92C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC(=O)C)C5OC)OC5OC(COC)C(C(OC(=O)C)C5OC)OC5OC(COC)C(C(OC(=O)C)C5OC)OC(OC1COC)C(OC)C2OC(=O)C)COC)C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC |ha:0,1,56,57,58,59,60,61,63,64,66,67,hb:0,59,60,61,62,63,64,66,67,69,70,71|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={CC(=O)OC1C(OC)C(OC(COC)C1OC1OC(COC)C(OC2OC(COC)C%91C(OC(C)=O)C2OC)C(OC(C)=O)C1OC)OC1C(OC(C)=O)C(OC)C(OC2C(OC(C)=O)C(OC)C%92OC2COC)OC1COC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C)C3OC)OC3OC(COC)C(C(OC(=O)C)C3OC)OC3OC(COC)C%92C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -33031,13 +33031,13 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: CC(=O)OC1C(OC)C(OC(COC)C1OC1OC(COC)C(OC2OC(COC)C%91C(OC(C)=O)C2OC)C(OC(C)=O)C1OC)OC1C(OC(C)=O)C(OC)C(OC2C(OC(C)=O)C(OC)C%92OC2COC)OC1COC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C)C3OC)OC3OC(COC)C(C(OC(=O)C)C3OC)OC3OC(COC)C%92C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC)C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC(OC1COC)C(OC)C2OC(=O)C)C(OC(=O)C)C5OC)COC)C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC |ha:0,1,64,65,66,67,68,69,71,72,74,75,hb:0,67,68,69,70,71,72,74,75,77,78,79|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={CC(=O)OC1C(OC)C(OC(COC)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%91C(OC(C)=O)C3OC)C(OC(C)=O)C2OC)C(OC(C)=O)C1OC)OC1C(OC(C)=O)C(OC)C(OC2C(OC(C)=O)C(OC)C%92OC2COC)OC1COC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -33327,13 +33327,13 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: CC(=O)OC1C(OC)C(OC(COC)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%91C(OC(C)=O)C3OC)C(OC(C)=O)C2OC)C(OC(C)=O)C1OC)OC1C(OC(C)=O)C(OC)C(OC2C(OC(C)=O)C(OC)C%92OC2COC)OC1COC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC(OC1COC)C(OC)C2OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C5OC)COC)C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)OC(F)(F)F)C3OC)COC |ha:0,1,73,74,75,76,77,78,80,81,83,84,hb:0,76,77,78,79,80,81,83,84,86,87,88|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COCC1OC(OC2C(OC(=O)C(F)(F)F)C(OC)C(OC3C(OC(=O)OC(F)(F)F)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC(=O)C(F)(F)F)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%92C(OC(=O)C(F)(F)F)C3OC)C(OC(=O)C(F)(F)F)C2OC)C(OC(=O)C(F)(F)F)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)OC(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -33667,13 +33667,13 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COCC1OC(OC2C(OC(=O)C(F)(F)F)C(OC)C(OC3C(OC(=O)OC(F)(F)F)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC(=O)C(F)(F)F)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%92C(OC(=O)C(F)(F)F)C3OC)C(OC(=O)C(F)(F)F)C2OC)C(OC(=O)C(F)(F)F)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)OC(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC(OC1COC)C(OC)C2OC)COC)C(OC)C5OC)COC)C(OC)C4OC)COC)C(OC)C3OC)COC |ha:0,1,69,70,71,72,73,74,76,77,79,80,hb:0,73,74,75,76,77,78,80,81,83,84,85|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COCC1OC(OC2C(OC)C(OC)C(OC2COC)OC2C(OC)C(OC)C(OC3C(OC)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%92C(OC)C3OC)C(OC)C2OC)C(OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)COC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -33968,9 +33968,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COCC1OC(OC2C(OC)C(OC)C(OC2COC)OC2C(OC)C(OC)C(OC3C(OC)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%92C(OC)C3OC)C(OC)C2OC)C(OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)COC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC(OC1COC)C(OC)C2OC(=O)C(F)(F)F)COC)C(OC(=O)C(F)(F)F)C5OC)COC)C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)C(F)(F)F)C3OC)COC |ha:0,1,89,90,91,92,93,94,96,97,99,100,hb:0,93,94,95,96,97,98,100,101,103,104,105|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COCC1OC(OC2C(OC(=O)C(F)(F)F)C(OC)C(OC2COC)OC2C(OC(=O)C(F)(F)F)C(OC)C(OC3C(OC(=O)C(F)(F)F)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC(=O)C(F)(F)F)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%92C(OC(=O)C(F)(F)F)C3OC)C(OC(=O)C(F)(F)F)C2OC)C(OC(=O)C(F)(F)F)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -34341,13 +34341,13 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COCC1OC(OC2C(OC(=O)C(F)(F)F)C(OC)C(OC2COC)OC2C(OC(=O)C(F)(F)F)C(OC)C(OC3C(OC(=O)C(F)(F)F)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC(=O)C(F)(F)F)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%92C(OC(=O)C(F)(F)F)C3OC)C(OC(=O)C(F)(F)F)C2OC)C(OC(=O)C(F)(F)F)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC(OC1COC)C(OC)C2OC(=O)C)COC)C(OC(=O)C)C5OC)COC)C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC |ha:0,1,77,78,79,80,81,82,84,85,87,88,hb:0,81,82,83,84,85,86,88,89,91,92,93|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={CC(=O)OC1C(OC)C(OC(COC)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%91C(OC(C)=O)C3OC)C(OC(C)=O)C2OC)C(OC(C)=O)C1OC)OC1C(OC(C)=O)C(OC)C(OC1COC)OC1C(OC(C)=O)C(OC)C(OC2C(OC(C)=O)C(OC)C%92OC2COC)OC1COC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -34670,13 +34670,13 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: CC(=O)OC1C(OC)C(OC(COC)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%91C(OC(C)=O)C3OC)C(OC(C)=O)C2OC)C(OC(C)=O)C1OC)OC1C(OC(C)=O)C(OC)C(OC1COC)OC1C(OC(C)=O)C(OC)C(OC2C(OC(C)=O)C(OC)C%92OC2COC)OC1COC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)OC4CO)O)OC3CO)O)OC2COC1C(O)C(C(O)C(CO)O1)O)O |ha:0,1,2,3,4,5,50,61,62,63,64,76,hb:0,1,2,3,4,53,66,67,68,69,70,83|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -34874,11 +34874,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COC1C(O)C(C(O)C(CO)O1)O)O |ha:0,1,2,3,4,5,60,72,73,74,75,87,hb:0,1,2,3,4,64,78,79,80,81,82,95|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -35099,11 +35099,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC(=O)c3cc(c(O)c(O)c3-c3c(O)c(c(O)cc3C(=O)OC1C(OC(=O)c1cc(c(O)c(O)c1Oc1c(O)c(cc(C(=O)OC3OC4C(OC(=O)c5cc(c(O)c(O)c5-c5c(O)c(c(O)cc5C(=O)OC4)O)O)C4OC(=O)c5cc(c(O)c(O)c5-c5c(O)c(c(O)cc5C(=O)OC34)O)O)c1)O)O)OC1COC(=O)c3c(c(O)c(c(O)c3)O)-c3c(O)c(c(O)cc3C(=O)OC21)O)O)O |ha:0,1,22,23,24,25,104,105,106,107,129,130,hb:0,24,25,26,27,115,116,117,118,143,144,145|
-decomposed molecule: [*:1]OC1OC(CO%91)C(O%92)C(O%93)C1O%94.[*:10]%94%93.[*:6]%92%91 |$_R1;;;;;;;;;;;;;_R10;_R6$,RG:_R1={Oc1cc(cc(Oc2c(cc(O)c(O)c2O)C%91=O)c1O)C(=O)OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC21.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R6={Oc1c(-c2c(cc(O)c(O)c2O)C%91=O)c(cc(O)c1O)C%92=O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R10={Oc1c(-c2c(cc(O)c(O)c2O)C%91=O)c(cc(O)c1O)C%92=O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(O%93)C1O%94)CO%95.[*:6]%92%95.[*:10]%91%94.[*:1]%93 |$;;;;;;;;;;;;_R6;_R10;_R1$,RG:_R1={C%91(=O)c1cc(c(O)c(O)c1Oc1c(O)c(cc(C(=O)OC2OC3C(OC(=O)c4cc(c(O)c(O)c4-c4c(O)c(c(O)cc4C(=O)OC3)O)O)C3OC(=O)c4cc(c(O)c(O)c4-c4c(O)c(c(O)cc4C(=O)OC23)O)O)c1)O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R6={C%91(=O)c1cc(c(O)c(O)c1-c1c(cc(c(O)c1O)O)C%92=O)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|},_R10={C%91(=O)c1cc(c(O)c(O)c1-c1c(O)c(c(O)cc1C%92=O)O)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -35433,13 +35433,13 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: Oc1cc(cc(Oc2c(cc(O)c(O)c2O)C%91=O)c1O)C(=O)OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC21.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1cc(c(O)c(O)c1Oc1c(O)c(cc(C(=O)OC2OC3C(OC(=O)c4cc(c(O)c(O)c4-c4c(O)c(c(O)cc4C(=O)OC3)O)O)C3OC(=O)c4cc(c(O)c(O)c4-c4c(O)c(c(O)cc4C(=O)OC23)O)O)c1)O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #6
-  fragment #0: Oc1c(-c2c(cc(O)c(O)c2O)C%91=O)c(cc(O)c1O)C%92=O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(=O)c1cc(c(O)c(O)c1-c1c(cc(c(O)c1O)O)C%92=O)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
   RGROUP #10
-  fragment #0: Oc1c(-c2c(cc(O)c(O)c2O)C%91=O)c(cc(O)c1O)C%92=O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(=O)c1cc(c(O)c(O)c1-c1c(O)c(c(O)cc1C%92=O)O)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC(OC1OC(C(O)C2OCc1ccccc1)CO)(C)C |ha:0,1,3,4,5,6,7,8,9,10,18,19,hb:0,3,4,5,6,7,8,9,10,11,20,21|
-decomposed molecule: OC1C(CO)OC(O%91)C(O%92)C1O%93.[*:4]%93.[*:11]%92%91 |$;;;;;;;;;;;;_R4;_R11$,RG:_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R11={CC%91%92C.[*:1]%91.[*:2]%92 |$;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O%92)C(C(CO)OC1O%93)O.[*:4]%92.[*:11]%91%93 |$;;;;;;;;;;;;_R4;_R11$,RG:_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R11={C%91%92(C)C.[*:1]%91.[*:2]%92 |$;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -35524,9 +35524,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #4
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #11
-  fragment #0: CC%91%92C.[*:1]%91.[*:2]%92 |$;;;_AP1;_AP2$|
+  fragment #0: C%91%92(C)C.[*:1]%91.[*:2]%92 |$;;;_AP1;_AP2$|
 C1(OC(=O)C)C(OCc2ccccc2)C(OC(COC(=O)C)C1OCc1ccccc1)OC(=O)C |ha:0,1,5,6,14,15,16,17,18,22,23,31,hb:0,4,5,14,15,16,17,18,22,23,24,33|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -35665,17 +35665,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #2
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
 [14CH]1([14CH](O)[14CH]([14CH](O)O[14CH]1[14CH2]O)O)O[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: O[14CH]1[14CH](O)O[14CH]([14CH2]O)[14CH](O%91)[14CH]1O.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={O[14CH2][14CH]1O[14CH]%91[14CH](O)[14CH](O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: [14CH]1([14CH](O)[14CH]([14CH](O)O[14CH]1[14CH2]O)O)O%91.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={[14CH]1%91[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -35751,9 +35751,9 @@ $END MOL
 
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #2
-  fragment #0: O[14CH2][14CH]1O[14CH]%91[14CH](O)[14CH](O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: [14CH]1%91[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(CO)O1)O)(COC1(C(O)C(C(CO)O1)O)COC1(CO)C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O.O.O.O |ha:33,34,35,36,37,38,39,40,41,42,43,44,hb:36,37,38,39,40,41,42,43,44,45,46,47|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C(O)C(CO)OC1(COC1(CO)OC(CO)C(O)C1O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(C(O)C(C(CO)O1)O)COC1(C(O)C(C(CO)O1)O)COC1(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -35873,9 +35873,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC1(COC1(CO)OC(CO)C(O)C1O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(C(O)C(C(CO)O1)O)COC1(C(O)C(C(CO)O1)O)COC1(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(OCCCCCCCCCCCC)C(O)C(C(O)C(CO)O1)O |ha:0,1,14,15,16,17,18,19,20,21,22,23,hb:0,13,14,15,16,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -35950,9 +35950,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 C1(C(O)OC(CO)C(O)C1O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(CO)OC(O)C(O%91)C1O.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)OC(CO)C(O)C1O)O%91.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -36026,9 +36026,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(COP(=O)(O)OP(=O)(O)OC2([3H])C(O)C(C(O)C(CO)O2)O)O1)O)N1C=CC(=O)NC1=O |ha:14,15,17,18,19,20,21,22,23,24,25,26,hb:14,16,17,18,19,20,21,22,23,24,25,26|
-decomposed molecule: OC1C(CO)OC%91(O%92)C(O)C1O.[*:12]%91.[*:1]%92 |$;;;;;;;;;;;;_R12;_R1$,RG:_R1={OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R12={[3H]%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1%92C(O)C(C(O)C(CO)O1)O.[*:12]%92.[*:1]%91 |$;;;;;;;;;;;;_R12;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R12={[3H]%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -36141,11 +36141,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #12
   fragment #0: [3H]%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(C(COP(=O)(O)OP(=O)(O)OC2C(O)C(C(O)C(C([3H])O)O2)O)O1)O)N1C=CC(=O)NC1=O.N.N |ha:14,15,16,17,18,19,20,21,22,24,25,26,hb:14,15,16,17,18,19,20,21,23,24,25,26|
-decomposed molecule: OC%91C1OC(O%92)C(O)C(O)C1O.[*:9]%91.[*:1]%92 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(C%92O)O1)O.[*:9]%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -36258,11 +36258,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #9
   fragment #0: [3H]%91.[*:1]%91 |$;_AP1$|
 C(C(O)CO)(C(O)C(O)C([3H])=O)OC1C(O)C(C(O)C(CO)O1)O |ha:12,13,14,15,16,17,18,19,20,21,22,23,hb:12,13,14,15,16,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[3H]C(=O)C(O)C(O)C%91C(O)CO.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(O)C([3H])=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -36337,9 +36337,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [3H]C(=O)C(O)C(O)C%91C(O)CO.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C(O)CO)C(O)C(O)C([3H])=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(C(OCCCCCCCC)C5OCCCCCCCC)OC5OC(COCCCCCCCC)C(C(OCCCCCCCC)C5OCCCCCCCC)OC5OC(COCCCCCCCC)C(C(OCCCCCCCC)C5OCCCCCCCC)OC(OC1COCCCCCCCC)C(OCCCCCCCC)C2OCCCCCCCC)COCCCCCCCC)C(OCCCCCCCC)C4OCCCCCCCC)COCCCCCCCC)C(OCCCCCCCC)C3OCCCCCCCC)COCCCCCCCC |ha:0,1,106,107,108,109,110,111,120,121,130,131,hb:0,109,110,111,112,113,114,123,124,133,134,135|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R7={CCCCCCCCOC1C(OCCCCCCCC)C(OC2OC(COCCCCCCCC)C(OC3OC(COCCCCCCCC)C%91C(OCCCCCCCC)C3OCCCCCCCC)C(OCCCCCCCC)C2OCCCCCCCC)C(COCCCCCCCC)OC1OC1C(OCCCCCCCC)C(OCCCCCCCC)C(OC2C(OCCCCCCCC)C(OCCCCCCCC)C%92OC2COCCCCCCCC)OC1COCCCCCCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OCCCCCCCC)C3OCCCCCCCC)OC3OC(COCCCCCCCC)C(C(OCCCCCCCC)C3OCCCCCCCC)OC3OC(COCCCCCCCC)C%92C(OCCCCCCCC)C3OCCCCCCCC)COCCCCCCCC)C(OCCCCCCCC)C2OCCCCCCCC)COCCCCCCCC)C(OCCCCCCCC)C1OCCCCCCCC)COCCCCCCCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -36822,15 +36822,15 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: CCCCCCCCOC1C(OCCCCCCCC)C(OC2OC(COCCCCCCCC)C(OC3OC(COCCCCCCCC)C%91C(OCCCCCCCC)C3OCCCCCCCC)C(OCCCCCCCC)C2OCCCCCCCC)C(COCCCCCCCC)OC1OC1C(OCCCCCCCC)C(OCCCCCCCC)C(OC2C(OCCCCCCCC)C(OCCCCCCCC)C%92OC2COCCCCCCCC)OC1COCCCCCCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OCCCCCCCC)C3OCCCCCCCC)OC3OC(COCCCCCCCC)C(C(OCCCCCCCC)C3OCCCCCCCC)OC3OC(COCCCCCCCC)C%92C(OCCCCCCCC)C3OCCCCCCCC)COCCCCCCCC)C(OCCCCCCCC)C2OCCCCCCCC)COCCCCCCCC)C(OCCCCCCCC)C1OCCCCCCCC)COCCCCCCCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(C(O)C(C(COP([O-])(=O)OP([O-])(=O)OC2C(O)C(C(O)C(CO)O2)O)O1)O)N1C=CC(=O)NC1=O.[Na+].[Na+] |ha:14,15,16,17,18,19,20,21,22,23,24,25,hb:14,15,16,17,18,19,20,21,22,23,24,25|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1(C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -36932,9 +36932,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P%91(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OC(C(O)CO)C(O)C(=O)CO.O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC(CO)C%91C(O)C(=O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(=O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -37007,9 +37007,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC(CO)C%91C(O)C(=O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C(O)CO)C(O)C(=O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C12([H])CC(C3([H])C(CCC3(C)C1(C)CCC1([H])C(C)(C)C(CCC21C)OC1C(O)C(C(O)C(COC2OCC(O)C(O)C2O)O1)O)C(C)(CCC=C(C)C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO)O |ha:25,26,27,28,29,30,31,32,33,34,44,45,hb:29,30,31,32,33,34,35,36,37,48,49,50|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={CC1(C)C%91CCC2(C)C1CCC1(C)C2CC(O)C2C(CCC12C)C(C)(CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={OC1C(O)COC%91C1O.[*:1]%91 |$;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C12([H])CC(C3([H])C(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C(C)(CCC=C(C)C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C1%91OCC(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -37209,11 +37209,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1(C)C%91CCC2(C)C1CCC1(C)C2CC(O)C2C(CCC12C)C(C)(CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C12([H])CC(C3([H])C(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C(C)(CCC=C(C)C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OC1C(O)COC%91C1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: C1%91OCC(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(COC(=O)CCCCCCC)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:20,21,22,23,24,25,26,27,28,29,30,31,hb:21,22,23,24,25,26,27,28,29,30,31,32|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCC(=O)OCC1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)C(O)C(C(COC(=O)CCCCCCC)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -37305,9 +37305,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCC(=O)OCC1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(COC(=O)CCCCCCC)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
 c1(cc(cc(O)c1C(=O)C)OC)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O |ha:12,13,14,15,16,17,18,19,20,21,33,34,hb:13,14,15,16,17,18,19,20,21,34,35,36|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={CC(=O)c1c%91cc(cc1O)OC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={c1%91cc(cc(O)c1C(=O)C)OC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -37416,11 +37416,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)c1c%91cc(cc1O)OC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1%91cc(cc(O)c1C(=O)C)OC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OC(C=O)C(O)C(O)C(O)CO |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC(O)C(O)C(O)C%91C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91(C=O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -37493,9 +37493,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C(O)C(O)C%91C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C=O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(CNC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:10,11,12,13,14,15,16,17,18,19,20,21,hb:11,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC1NCC(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91C(O)C(CNC1CO)O.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -37567,9 +37567,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1NCC(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(CNC1CO)O.[*:1]%91 |$;;;;;;;;;;_AP1$|
 C1(OS([O-])(=O)=O)C(OS([O-])(=O)=O)C(OC(COS([O-])(=O)=O)C1OS([O-])(=O)=O)OC.[K+].[K+].[K+].[K+] |ha:0,1,6,7,12,13,14,15,16,21,22,27,hb:0,5,6,11,12,13,14,15,20,21,22,27|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -37700,15 +37700,15 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #2
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
 C1(OCc2ccccc2)C(OCc2ccccc2)C(OC(COCc2ccccc2)C1OCc1ccccc1)OC |ha:0,1,9,10,18,19,20,21,22,30,31,39,hb:0,9,10,19,20,21,22,23,32,33,34,43|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -37871,7 +37871,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
 C1(COS([O-])(=O)=O)(OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O)OC1OC(C(OS([O-])(=O)=O)C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)CO.[K+].[K+].[K+].[K+].[K+].[K+].[K+] |ha:27,28,29,30,31,32,37,38,43,44,49,50,hb:28,29,30,31,32,37,38,43,44,45,50,51|
-decomposed molecule: OCC1OC(O%91)C(O%92)C(O%93)C1O%94.[*:5]%92.[*:4]%93.[*:2]%94.[*:1]%91 |$;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={[O-]S(=O)(=O)OC1C(OS([O-])(=O)=O)C%91(COS([O-])(=O)=O)OC1COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO.[*:2]%92.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R4;_R1;_R5$,RG:_R1={C1%91(COS([O-])(=O)=O)OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -38035,15 +38035,15 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]S(=O)(=O)OC1C(OS([O-])(=O)=O)C%91(COS([O-])(=O)=O)OC1COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COS([O-])(=O)=O)OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
 C1(COS([O-])(=O)=O)(OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O)OC1OC(C(O)C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)CO.[K+].[K+].[K+].[K+].[K+].[K+] |ha:27,28,29,30,31,32,33,34,39,40,45,46,hb:28,29,30,31,32,33,34,39,40,41,46,47|
-decomposed molecule: OC1C(CO)OC(O%91)C(O%92)C1O%93.[*:5]%92.[*:4]%93.[*:1]%91 |$;;;;;;;;;;;;_R5;_R4;_R1$,RG:_R1={[O-]S(=O)(=O)OC1C(OS([O-])(=O)=O)C%91(COS([O-])(=O)=O)OC1COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O%92)C1O%93)CO.[*:4]%92.[*:1]%91.[*:5]%93 |$;;;;;;;;;;;;_R4;_R1;_R5$,RG:_R1={C1%91(COS([O-])(=O)=O)OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -38188,13 +38188,13 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]S(=O)(=O)OC1C(OS([O-])(=O)=O)C%91(COS([O-])(=O)=O)OC1COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COS([O-])(=O)=O)OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
 C1(COS([O-])(=O)=O)(OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O)OC1OC(C(OS([O-])(=O)=O)C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+] |ha:27,28,29,30,31,32,37,38,43,44,49,50,hb:28,29,30,31,32,37,38,43,44,45,50,51|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={[O-]S(=O)(=O)OC1C(OS([O-])(=O)=O)C%91(COS([O-])(=O)=O)OC1COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COS([O-])(=O)=O)OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -38377,17 +38377,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]S(=O)(=O)OC1C(OS([O-])(=O)=O)C%91(COS([O-])(=O)=O)OC1COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COS([O-])(=O)=O)OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
 C1(OC)C(OC)OC(CO)C(O)C1OC |ha:0,1,3,4,6,7,8,9,10,11,12,13,hb:0,2,3,5,6,7,8,9,10,11,12,13|
-decomposed molecule: OC1C(CO)OC(O%91)C(O%92)C1O%93.[*:5]%92.[*:4]%93.[*:1]%91 |$;;;;;;;;;;;;_R5;_R4;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)OC(CO)C(O)C1O%93.[*:4]%93.[*:1]%92.[*:5]%91 |$;;;;;;;;;;;;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -38470,7 +38470,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 C1(OCC(=O)C(O)C(O)C(O)CO)C(O)C(C(O)C(CO)O1)O |ha:0,1,13,14,15,16,17,18,19,20,21,22,hb:0,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC(O)C(O)C(O)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C(=O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -38543,9 +38543,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C(O)C(O)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C(=O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OCC(O)C(O)C(O)C(O)CO)C(O)C(C(O)C(CO)O1)O.O.O |ha:0,1,13,14,15,16,17,18,19,20,21,22,hb:0,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC(O)C(O)C(O)C(O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C(O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -38618,9 +38618,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C(O)C(O)C(O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C(O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C([H])(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C([O-])=O)O1)O)C([O-])=O)C)(C)C(=O)O.[K+].[K+] |ha:32,33,34,35,36,37,38,39,40,41,54,55,hb:37,38,39,40,41,42,43,44,45,46,60,61|
-decomposed molecule: [O-]C%91C1OC(O%92)C(O%93)C(O)C1O.[*:9]=%91.[*:5]%93.[*:1]%92 |$;;;;;;;;;;;;_R9;_R5;_R1$,RG:_R1={CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={[O-]C(=O)C1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93[O-].[*:9]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R9;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91([H])CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -38799,13 +38799,13 @@ $END MOL
 
 mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91([H])CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: [O-]C(=O)C1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #9
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(OCC)C(O)C(C(O)C(CO)O1)O |ha:0,1,4,5,6,7,8,9,10,11,12,13,hb:0,3,4,5,6,7,8,9,10,11,12,13|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C.[*:1]%91 |$;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -38860,9 +38860,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
+  fragment #0: C%91C.[*:1]%91 |$;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O |ha:11,12,13,14,15,16,17,29,30,31,32,33,hb:12,13,14,15,16,17,30,31,32,33,34,35|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O%92)C(CO)O1)O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -38969,11 +38969,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(O)(COC2C(O)C(C(O)C(CO)O2)O)C(O)C(C(CO)O1)O |ha:3,4,5,6,7,8,9,10,11,12,13,14,hb:3,4,5,6,7,8,9,10,11,12,13,14|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC1OC(O)(C%91)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1(O)(C%91)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -39047,9 +39047,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC(O)(C%91)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1(O)(C%91)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O)Oc1ccc([N+]([O-])=O)cc1 |ha:0,1,2,3,4,5,6,7,8,20,21,22,hb:0,1,2,3,4,5,6,7,20,21,22,23|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO%91)O1)O)O%92.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -39153,11 +39153,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5COS(=O)(=O)c5ccc(C)cc5)OC5C(O)C(O)C(OC5COS(=O)(=O)c5ccc(C)cc5)OC5C(O)C(O)C(OC5COS(=O)(=O)c5ccc(C)cc5)OC5C(O)C(O)C(OC5COS(=O)(=O)c5ccc(C)cc5)O1)O)OC4COS(=O)(=O)c1ccc(C)cc1)O)OC3COS(=O)(=O)c1ccc(C)cc1)O)OC2COS(=O)(=O)c1ccc(C)cc1)O |ha:0,1,2,3,4,5,100,132,133,134,135,146,hb:0,1,2,3,4,108,144,145,146,147,148,160|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R7={Cc1ccc(cc1)S(=O)(=O)OCC1OC(OC2C(COS(=O)(=O)c3ccc(C)cc3)OC(OC3C(COS(=O)(=O)c4ccc(C)cc4)OC%91C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COS(=O)(=O)c2ccc(C)cc2)C(OC2OC(COS(=O)(=O)c3ccc(C)cc3)C(OC3OC(COS(=O)(=O)c4ccc(C)cc4)C%92C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COS(=O)(=O)c5ccc(C)cc5)O4)OC4C(O)C(O)C(C(COS(=O)(=O)c5ccc(C)cc5)O4)OC4C(O)C(O)C%92C(COS(=O)(=O)c5ccc(C)cc5)O4)C(COS(=O)(=O)c4ccc(C)cc4)O3)O)C(COS(=O)(=O)c3ccc(C)cc3)O2)O)C(COS(=O)(=O)c2ccc(C)cc2)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -39502,11 +39502,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: Cc1ccc(cc1)S(=O)(=O)OCC1OC(OC2C(COS(=O)(=O)c3ccc(C)cc3)OC(OC3C(COS(=O)(=O)c4ccc(C)cc4)OC%91C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COS(=O)(=O)c2ccc(C)cc2)C(OC2OC(COS(=O)(=O)c3ccc(C)cc3)C(OC3OC(COS(=O)(=O)c4ccc(C)cc4)C%92C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COS(=O)(=O)c5ccc(C)cc5)O4)OC4C(O)C(O)C(C(COS(=O)(=O)c5ccc(C)cc5)O4)OC4C(O)C(O)C%92C(COS(=O)(=O)c5ccc(C)cc5)O4)C(COS(=O)(=O)c4ccc(C)cc4)O3)O)C(COS(=O)(=O)c3ccc(C)cc3)O2)O)C(COS(=O)(=O)c2ccc(C)cc2)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(OC2OC(C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(COC(=O)C)OC(OC(=O)C)C(OC(=O)C)C1OC(=O)C |ha:0,1,25,26,27,31,32,33,37,38,42,43,hb:0,25,26,27,31,32,33,37,38,42,43,44|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R2={CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:2]%91.[*:3]%92.[*:4]%95.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -39668,17 +39668,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #2
-  fragment #0: CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)O1)OC5CO)O)OC4CO)O)OC3CO)O)OC2COS(=O)(=O)c1c(C)cc(C)cc1C)O |ha:0,1,2,3,4,5,67,83,84,85,86,99,hb:0,1,2,3,4,71,90,91,92,93,94,108|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={Cc1cc(C)c(c(C)c1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={S%91(=O)(=O)c1c(C)cc(C)cc1C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -39924,11 +39924,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: Cc1cc(C)c(c(C)c1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: S%91(=O)(=O)c1c(C)cc(C)cc1C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O)O |ha:0,1,2,3,4,5,60,72,73,74,75,98,hb:0,1,2,3,4,64,78,79,80,81,82,107|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -40172,11 +40172,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C([H])(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C(=O)O)O1)O)C([O-])=O)C)(C)C(=O)O.[NH4+] |ha:32,33,34,35,36,37,38,39,40,41,54,55,hb:37,38,39,40,41,42,43,44,45,46,60,61|
-decomposed molecule: [O-]C%91C1OC(O%92)C(O%93)C(O)C1O.[*:9]=%91.[*:5]%93.[*:1]%92 |$;;;;;;;;;;;;_R9;_R5;_R1$,RG:_R1={CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={OC1C(O)C%91OC(C1O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93[O-].[*:9]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R9;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91([H])CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -40354,13 +40354,13 @@ $END MOL
 
 mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91([H])CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: OC1C(O)C%91OC(C1O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #9
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(OC(C(O)C(O)C1O)O)C(O)C(=O)O[Zn]OC(=O)C(O)C1OC(C(O)C(O)C1O)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC%91C1OC(O)C(O)C(O)C1O.[*:9]%91 |$;;;;;;;;;;;;_R9$,RG:_R9={OC1OC(C(O)C(O)C1O)C(O)C(=O)O[Zn]OC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(OC(C(O)C(O)C1O)O)C%91O.[*:9]%91 |$;;;;;;;;;;;;_R9$,RG:_R9={C%91(=O)O[Zn]OC(=O)C(O)C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -40450,9 +40450,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #9
-  fragment #0: OC1OC(C(O)C(O)C1O)C(O)C(=O)O[Zn]OC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)O[Zn]OC(=O)C(O)C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -40526,9 +40526,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OC(C(OCC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C)OC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C |ha:0,1,2,3,4,9,10,14,15,19,20,24,hb:0,1,2,3,8,9,13,14,15,19,20,24|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={CC(=O)C%91.[*:1]%91 |$;;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(OC(C(O%91)C(O%92)C1O%93)CO%94)O%95.[*:2]%91.[*:3]%94.[*:4]%92.[*:1]%95.[*:5]%93 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91C(=O)C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -40692,17 +40692,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC(=O)C%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91C(=O)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC(=O)CCC(=O)O)C(C(OC(=O)CCC(=O)O)C6OC(=O)CCC(=O)O)OC6OC(COC(=O)CCC(=O)O)C(C(OC(=O)CCC(=O)O)C6OC(=O)CCC(=O)O)OC6OC(COC(=O)CCC(=O)O)C(C(OC(=O)CCC(=O)O)C6OC(=O)CCC(=O)O)OC(OC1COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C2OC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C5OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C3OC(=O)CCC(=O)O)COC(=O)CCC(=O)O |ha:0,1,112,113,114,115,116,117,125,126,134,135,hb:0,115,116,117,118,119,120,128,129,137,138,139|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|},_R4={OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|},_R5={OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|},_R7={OC(=O)CCC(=O)OC1C(OC(=O)CCC(O)=O)C(OC(COC(=O)CCC(O)=O)C1OC1OC(COC(=O)CCC(O)=O)C(OC2OC(COC(=O)CCC(O)=O)C%91C(OC(=O)CCC(O)=O)C2OC(=O)CCC(O)=O)C(OC(=O)CCC(O)=O)C1OC(=O)CCC(O)=O)OC1C(OC(=O)CCC(O)=O)C(OC(=O)CCC(O)=O)C(OC1COC(=O)CCC(O)=O)OC1C(OC(=O)CCC(O)=O)C(OC(=O)CCC(O)=O)C(OC2C(OC(=O)CCC(O)=O)C(OC(=O)CCC(O)=O)C%92OC2COC(=O)CCC(O)=O)OC1COC(=O)CCC(O)=O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC(=O)CCC(=O)O)C(C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)OC4OC(COC(=O)CCC(=O)O)C(C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)OC4OC(COC(=O)CCC(=O)O)C%92C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C3OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C2OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C1OC(=O)CCC(=O)O)COC(=O)CCC(=O)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -41214,15 +41214,15 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC(=O)CCC(=O)OC1C(OC(=O)CCC(O)=O)C(OC(COC(=O)CCC(O)=O)C1OC1OC(COC(=O)CCC(O)=O)C(OC2OC(COC(=O)CCC(O)=O)C%91C(OC(=O)CCC(O)=O)C2OC(=O)CCC(O)=O)C(OC(=O)CCC(O)=O)C1OC(=O)CCC(O)=O)OC1C(OC(=O)CCC(O)=O)C(OC(=O)CCC(O)=O)C(OC1COC(=O)CCC(O)=O)OC1C(OC(=O)CCC(O)=O)C(OC(=O)CCC(O)=O)C(OC2C(OC(=O)CCC(O)=O)C(OC(=O)CCC(O)=O)C%92OC2COC(=O)CCC(O)=O)OC1COC(=O)CCC(O)=O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC(=O)CCC(=O)O)C(C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)OC4OC(COC(=O)CCC(=O)O)C(C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)OC4OC(COC(=O)CCC(=O)O)C%92C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C3OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C2OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C1OC(=O)CCC(=O)O)COC(=O)CCC(=O)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(C(O)C(C(O*)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |$;;;;;;Pol;;;;;;;;;;;;;;;;;$,ha:0,1,2,3,4,5,7,8,9,10,11,12,hb:0,1,2,3,4,6,7,8,9,10,11,12|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={*%91.[*:1]%91 |$Pol;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={*%91.[*:1]%91 |$Pol;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -41310,9 +41310,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: *%91.[*:1]%91 |$Pol;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OC2OC(C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(COC(=O)C)OC(N=[N+]=[N-])C(OC(=O)C)C1OC(=O)C |ha:1,2,3,4,5,6,10,11,15,16,20,21,hb:1,2,3,4,5,9,10,14,15,16,20,21|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC(=O)OC1C%91C(COC(C)=O)OC(N=[N+]=[N-])C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91C(COC(=O)C)OC(N=[N+]=[N-])C(OC(=O)C)C1OC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -41473,17 +41473,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)OC1C%91C(COC(C)=O)OC(N=[N+]=[N-])C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(COC(=O)C)OC(N=[N+]=[N-])C(OC(=O)C)C1OC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(O)OC2CO)O)OC1CO)O)OC1OC(C(NC2C(O)C(C(O)C(CO)=C2)O)C(O)C1O)C |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={CC1OC%91C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91OC(C(NC2C(O)C(C(O)C(CO)=C2)O)C(O)C1O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -41611,11 +41611,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC1OC%91C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(NC2C(O)C(C(O)C(CO)=C2)O)C(O)C1O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(=O)OC([H])(C(O)CO)C=1O)OC1C(O)C(C(O)C(CO)O1)O |ha:12,13,14,15,16,17,18,19,20,21,22,23,hb:13,14,15,16,17,18,19,20,21,22,23,24|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1=C%91C(=O)OC1C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91C(=O)OC([H])(C(O)CO)C=1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -41691,9 +41691,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1=C%91C(=O)OC1C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(=O)OC([H])(C(O)CO)C=1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 C1(COS([O-])(=O)=O)(OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O)OC1OC(C(OS([O-])(=O)=O)C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |ha:27,28,29,30,31,32,37,38,43,44,49,50,hb:28,29,30,31,32,37,38,43,44,45,50,51|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={[O-]S(=O)(=O)OC1C(OS([O-])(=O)=O)C%91(COS([O-])(=O)=O)OC1COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COS([O-])(=O)=O)OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -41876,17 +41876,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]S(=O)(=O)OC1C(OS([O-])(=O)=O)C%91(COS([O-])(=O)=O)OC1COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COS([O-])(=O)=O)OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
 C1(OP(c2cc(cc(C)c2)C)c2cc(cc(C)c2)C)C(OC(=O)c2ccccc2)C(OC(COC(=O)c2ccccc2)C1OP(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C)OC |ha:0,1,19,20,29,30,31,32,33,42,43,61,hb:0,20,21,31,32,33,34,35,45,46,47,67|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={Cc1cc(C)cc(c1)P%91c1cc(C)cc(C)c1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R3={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={Cc1cc(C)cc(c1)P%91c1cc(C)cc(C)c1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={P%91(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={P%91(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -42087,15 +42087,15 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #2
-  fragment #0: Cc1cc(C)cc(c1)P%91c1cc(C)cc(C)c1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: P%91(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: Cc1cc(C)cc(c1)P%91c1cc(C)cc(C)c1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: P%91(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)OC4CO)O)OC3CO)O)OC2COC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O)O |ha:0,1,2,3,4,5,50,61,62,63,64,87,hb:0,1,2,3,4,53,66,67,68,69,70,95|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -42316,11 +42316,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 [14CH]1(OP(=O)(O)O)C(O)C(C(O)C(CO)O1)O |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: OC1C(CO)O[14CH](O%91)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: [14CH]1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -42380,9 +42380,9 @@ $END MOL
 
 mapped scaffold: OCC1O[14CH](O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
 C1(N(C(=O)C)S([O-])(=O)=O)C(C(C(CO)OC1OC1C(O)C(C(OC2C(O)C(OC(OC3C(O)C(C(O*)OC3C([O-])=O)O)C2N(C(=O)C)S([O-])(=O)=O)CO)OC1C([O-])=O)O)O)OC1C(O)C(C(OC2OC(C(O)C(O*)C2N(C(=O)C)S([O-])(=O)=O)CO)C(C([O-])=O)O1)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;;;;;;$,ha:16,17,18,19,20,21,22,54,55,56,57,59,hb:17,18,19,20,21,22,56,57,58,59,60,62|
-decomposed molecule: [O-]C%91C1OC(O%92)C(O)C(O)C1O%93.[*:9]=%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R9;_R2;_R1$,RG:_R1={CC(=O)N(C1C%91C(O)C(CO)OC1OC1C(OC(O*)C(O)C1O)C([O-])=O)S([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;_AP1$|},_R2={CC(=O)N(C1C%91OC(CO)C(O)C1OC1OC(C(OC2OC(CO)C(O)C(O*)C2N(C(C)=O)S([O-])(=O)=O)C(O)C1O)C([O-])=O)S([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O%92)OC1C%93[O-])O.[*:9]=%93.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_R9;_R2;_R1$,RG:_R1={C1%91C(O)C(OC(OC2C(O)C(C(O*)OC2C([O-])=O)O)C1N(C(=O)C)S([O-])(=O)=O)CO.[*:1]%91 |$;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1(N(C(=O)C)S([O-])(=O)=O)C(C(C(CO)OC%911)O)OC1C(O)C(C(OC2OC(C(O)C(O*)C2N(C(=O)C)S([O-])(=O)=O)CO)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -42623,13 +42623,13 @@ $END MOL
 
 mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)N(C1C%91C(O)C(CO)OC1OC1C(OC(O*)C(O)C1O)C([O-])=O)S([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(OC(OC2C(O)C(C(O*)OC2C([O-])=O)O)C1N(C(=O)C)S([O-])(=O)=O)CO.[*:1]%91 |$;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC(=O)N(C1C%91OC(CO)C(O)C1OC1OC(C(OC2OC(CO)C(O)C(O*)C2N(C(C)=O)S([O-])(=O)=O)C(O)C1O)C([O-])=O)S([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(N(C(=O)C)S([O-])(=O)=O)C(C(C(CO)OC%911)O)OC1C(O)C(C(OC2OC(C(O)C(O*)C2N(C(=O)C)S([O-])(=O)=O)CO)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #9
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(C(OCCCCCCCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,22,23,24,25,26,27,hb:0,1,2,3,4,21,22,23,24,25,26,27|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -42745,11 +42745,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(COP(=O)(O)OP([O-])(=O)O[14CH]2[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O2)O)O1)O)N1C=CC(=O)NC1=O.[NH4+] |ha:14,15,16,17,18,19,20,21,22,23,24,25,hb:14,15,16,17,18,19,20,21,22,23,24,25|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91([O-])=O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -42852,9 +42852,9 @@ $END MOL
 
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: [O-]P%91(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91([O-])=O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 [14CH]1(OP([O-])(=O)O)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[K+] |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: [14CH]1(O%91)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -42915,9 +42915,9 @@ $END MOL
 
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: [O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|
 [n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP(=O)(O)OP([O-])(=O)O[14CH]2[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O2)O)O1)O.[NH4+] |ha:24,25,26,27,28,29,30,31,32,33,34,35,hb:26,27,28,29,30,31,32,33,34,35,36,37|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={Nc1[n]c[n]c2c1[n]c[n]2C1OC(COP(O)(=O)OP%91([O-])=O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP(=O)(O)OP%91([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -43025,9 +43025,9 @@ $END MOL
 
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: Nc1[n]c[n]c2c1[n]c[n]2C1OC(COP(O)(=O)OP%91([O-])=O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: [n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP(=O)(O)OP%91([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(C([3H])([3H])O)O1)O)OC1C(O)C(C(O)C(C([3H])([3H])O)O1)O |ha:13,14,15,16,17,18,19,20,21,24,25,26,hb:14,15,16,17,18,19,20,21,24,25,26,27|
-decomposed molecule: OC1C(O)C(OC(O%91)C1O)C%92%93O.[*:9]%92.[*:8]%93.[*:1]%91 |$;;;;;;;;;;;;_R9;_R8;_R1$,RG:_R1={[3H]C([3H])(O)C1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R8={[3H]%91.[*:1]%91 |$;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(C%92%93O)O1)O.[*:9]%92.[*:8]%93.[*:1]%91 |$;;;;;;;;;;;;_R9;_R8;_R1$,RG:_R1={C1%91(CO)C(O)C(C(C([3H])([3H])O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R8={[3H]%91.[*:1]%91 |$;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -43129,13 +43129,13 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [3H]C([3H])(O)C1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(C([3H])([3H])O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #8
   fragment #0: [3H]%91.[*:1]%91 |$;_AP1$|
   RGROUP #9
   fragment #0: [3H]%91.[*:1]%91 |$;_AP1$|
 c12C=CC(=O)Oc1cc(c(OC1C(O)C(C(O)C(CO)O1)O)c2)O |ha:10,11,12,13,14,15,16,17,18,19,20,21,hb:11,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={Oc1cc2OC(=O)C=Cc2cc%911.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c12C=CC(=O)Oc1cc(c%91c2)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -43212,9 +43212,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: Oc1cc2OC(=O)C=Cc2cc%911.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c12C=CC(=O)Oc1cc(c%91c2)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 [Si](C(C)(C)C)(OCC1C(O)C(C(O)C(OC)O1)O)(c1ccccc1)c1ccccc1 |ha:5,6,7,8,9,10,11,12,13,14,16,17,hb:5,6,7,8,9,10,11,12,13,15,16,17|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R3={CC(C)(C)[Si]%91(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91CC1C(O)C(C(O)C(O%92)O1)O.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R3={[Si]%91(C(C)(C)C)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -43315,9 +43315,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)(C)[Si]%91(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: [Si]%91(C(C)(C)C)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
 C1(OC(=O)CCCCC)C(OC(=O)CCCCC)C(OC(COC(=O)CCCCC)C1OC(=O)CCCCC)OC |ha:0,1,9,10,18,19,20,21,22,30,31,39,hb:0,8,9,17,18,19,20,21,29,30,31,39|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={CCCCCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|},_R3={CCCCCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|},_R4={CCCCCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|},_R5={CCCCCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -43468,15 +43468,15 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #2
-  fragment #0: CCCCCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CCCCCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CCCCCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|
 [Si](C(C)(C)C)(OCC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)OC)(c1ccccc1)c1ccccc1 |ha:5,6,7,8,9,10,11,15,16,20,21,25,hb:5,6,7,8,9,10,14,15,19,20,21,25|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC(C)(C)[Si]%91(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: O%91CC1OC(C(O%92)C(O%93)C1O%94)O%95.[*:2]%94.[*:3]%91.[*:4]%93.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={[Si]%91(C(C)(C)C)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -43625,15 +43625,15 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)(C)[Si]%91(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: [Si]%91(C(C)(C)C)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 [n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP(=O)(OP([O-])(=O)O)O[14CH]2[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O2)O)O1)O.[NH4+] |ha:24,25,26,27,28,29,30,31,32,33,34,35,hb:26,27,28,29,30,31,32,33,34,35,36,37|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={Nc1[n]c[n]c2c1[n]c[n]2C1OC(COP%91(=O)OP([O-])(O)=O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP%91(=O)OP([O-])(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -43741,9 +43741,9 @@ $END MOL
 
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: Nc1[n]c[n]c2c1[n]c[n]2C1OC(COP%91(=O)OP([O-])(O)=O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: [n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP%91(=O)OP([O-])(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 [14CH]1([14CH](O)[14CH]([14CH](O)OC1[14CH2]O)O)O[14CH]1[14CH](O)C([14CH](O)[14CH]([14CH2]O)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: O[14CH]1[14CH](O)OC([14CH2]O)[14CH](O%91)[14CH]1O.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={O[14CH2][14CH]1O[14CH]%91[14CH](O)C(O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: [14CH]1([14CH](O)[14CH]([14CH](O)OC1[14CH2]O)O)O%91.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={[14CH]1%91[14CH](O)C([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -43819,9 +43819,9 @@ $END MOL
 
 mapped scaffold: O[14CH2]C1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #2
-  fragment #0: O[14CH2][14CH]1O[14CH]%91[14CH](O)C(O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: [14CH]1%91[14CH](O)C([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OC2OC(C(OC3OC(C(OC4C(O)C(C(O)C(C(=O)NC5=C(O)CCC5=O)O4)O)C(O)C3NC(=O)C)C)C(O)C2NC(=O)C)COC2C(O)C(C(O)C(CO)O2)O)C(OC(=O)N)C(C(C(=O)O)OC1OP(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)(O)C |ha:0,1,59,60,64,65,66,68,69,70,71,107,hb:0,63,64,68,69,70,72,73,74,75,76,112|
-decomposed molecule: OC%91C1OC(O%92)C(O%93)C(O%94)C%951O.[*:13]%95.[*:9]=%91.[*:5]%93.[*:4]%94.[*:1]%92 |$;;;;;;;;;;;;_R13;_R9;_R5;_R4;_R1$,RG:_R1={CC(C)=CCCC(C)=CCC(=C)CCC(C)(C)C=CCCC(C)=CCOC(COP%91(O)=O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={NC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC%91C(NC(C)=O)C2O)C(NC(C)=O)C(O)C1OC1OC(C(O)C(O)C1O)C(=O)NC1C(=O)CCC=1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|},_R13={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C%93(C(C%94O)OC1O%95)O.[*:13]%93.[*:9]=%94.[*:4]%92.[*:1]%95.[*:5]%91 |$;;;;;;;;;;;;_R13;_R9;_R4;_R1;_R5$,RG:_R1={P%91(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={C%91(=O)N.[*:1]%91 |$;;;_AP1$|},_R5={C1%91OC(C(OC2OC(C(OC3C(O)C(C(O)C(C(=O)NC4=C(O)CCC4=O)O3)O)C(O)C2NC(=O)C)C)C(O)C1NC(=O)C)COC1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|},_R13={C%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -44111,17 +44111,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(C)=CCCC(C)=CCC(=C)CCC(C)(C)C=CCCC(C)=CCOC(COP%91(O)=O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: P%91(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: NC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)N.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC%91C(NC(C)=O)C2O)C(NC(C)=O)C(O)C1OC1OC(C(O)C(O)C1O)C(=O)NC1C(=O)CCC=1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3C(O)C(C(O)C(C(=O)NC4=C(O)CCC4=O)O3)O)C(O)C2NC(=O)C)C)C(O)C1NC(=O)C)COC1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #9
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #13
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 C1(C(O)OC(CO)C(O)C1O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(CO)OC(O)C(O%91)C1O.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)OC(CO)C(O)C1O)O%91.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -44195,9 +44195,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 [14CH]1([14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O)O[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={O[14CH2][14CH]1O[14CH]%91[14CH](O)[14CH](O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: [14CH]1([14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[14CH]1%91[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -44273,9 +44273,9 @@ $END MOL
 
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: O[14CH2][14CH]1O[14CH]%91[14CH](O)[14CH](O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: [14CH]1%91[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(Oc2ccc([N+]([O-])=O)cc2Cl)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,16,17,18,19,20,21,hb:0,1,2,3,4,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91c(Cl)c1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R2={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1Cl.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -44404,11 +44404,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91c(Cl)c1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1Cl.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OCCC2CCCCC2)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,14,15,16,17,18,19,hb:0,1,2,3,4,14,15,16,17,18,19,20|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CC1CCCCC1.[*:1]%91 |$;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CC1CCCCC1.[*:1]%91 |$;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -44511,9 +44511,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91CC1CCCCC1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OCCCCCCC2CCCCC2)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,18,19,20,21,22,23,hb:0,1,2,3,4,18,19,20,21,22,23,24|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCC1CCCCC1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCC1CCCCC1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -44624,9 +44624,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91CCCCCC1CCCCC1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OCC2CCCCC2)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,13,14,15,16,17,18,hb:0,1,2,3,4,13,14,15,16,17,18,19|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91C1CCCCC1.[*:1]%91 |$;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91C1CCCCC1.[*:1]%91 |$;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -44727,9 +44727,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91C1CCCCC1.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(SCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:21,22,23,24,25,26,27,28,29,30,31,32,hb:22,23,24,25,26,27,28,29,30,31,32,33|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCCCCSC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91C(O)C(C(SCCCCCCCCCC)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -44823,9 +44823,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCSC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(SCCCCCCCCCC)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OCCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -44931,11 +44931,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)Oc1ccc([N+]([O-])=O)cc1Cl |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91c(Cl)c1.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1Cl.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -45008,9 +45008,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91c(Cl)c1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1Cl.[*:1]%91 |$;;;;;;;;;;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5COS([O-])(=O)=O)OC5C(O)C(O)C(OC5COS([O-])(=O)=O)OC5C(O)C(O)C(OC5COS([O-])(=O)=O)O1)OC4COS([O-])(=O)=O)O)OC3COS([O-])(=O)=O)O)OC2COS([O-])(=O)=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |ha:0,1,2,3,4,5,62,81,82,83,84,89,hb:0,1,2,3,4,65,86,87,88,89,90,95|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={[O-]S(=O)(=O)OCC1OC(OC2C(COS([O-])(=O)=O)OC(OC3C(COS([O-])(=O)=O)OC(OC4C(COS([O-])(=O)=O)OC%91C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COS([O-])(=O)=O)C%92C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(COS([O-])(=O)=O)O3)OC3C(O)C(O)C(C(COS([O-])(=O)=O)O3)OC3C(O)C(O)C%92C(COS([O-])(=O)=O)O3)O)C(COS([O-])(=O)=O)O2)O)C(COS([O-])(=O)=O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -45235,11 +45235,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: [O-]S(=O)(=O)OCC1OC(OC2C(COS([O-])(=O)=O)OC(OC3C(COS([O-])(=O)=O)OC(OC4C(COS([O-])(=O)=O)OC%91C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COS([O-])(=O)=O)C%92C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(COS([O-])(=O)=O)O3)OC3C(O)C(O)C(C(COS([O-])(=O)=O)O3)OC3C(O)C(O)C%92C(COS([O-])(=O)=O)O3)O)C(COS([O-])(=O)=O)O2)O)C(COS([O-])(=O)=O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(OC(=O)C)C(OC(=O)C)C(OC(OC(=N)C(Cl)(Cl)Cl)C1OC(=O)C)C(=O)OC |ha:0,1,5,6,10,11,12,13,20,21,25,27,hb:0,4,5,9,10,11,12,19,20,21,25,27|
-decomposed molecule: [*:9]=C(O%91)C1OC(O%92)C(O%93)C(O%94)C1O%95.[*:5]%93.[*:4]%94.[*:3]%91.[*:2]%95.[*:1]%92 |$_R9;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={N=C%91C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(O%93)C1O%94)C%95O%96.[*:9]=%95.[*:2]%92.[*:3]%96.[*:4]%91.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R9;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=N)C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -45374,19 +45374,19 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: N=C%91C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91(=N)C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #9
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(C(O)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O.S([O-])([O-])(=O)=O.[Mg+2] |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)OC(CO)C(O%91)C1O.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)OC1CO)O)O%91.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -45460,9 +45460,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(NC(=O)CNC(=O)CC(=O)N*)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |$;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;$,ha:22,23,24,25,26,27,28,29,30,31,32,33,hb:23,24,25,26,27,28,29,30,31,32,33,34|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC1OC(NC(=O)CNC(=O)CC(=O)N*)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;;;;;;X;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91C(O)C(C(NC(=O)CNC(=O)CC(=O)N*)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;X;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -45558,9 +45558,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC(NC(=O)CNC(=O)CC(=O)N*)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;;;;;;X;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(NC(=O)CNC(=O)CC(=O)N*)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;X;;;;;;_AP1$|
 C1(COC(=O)C)(OC(C(OC(=O)C(C)C)C1OC(=O)C(C)C)COC(=O)C(C)C)OC1OC(C(OC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C)COC(=O)C(C)C |ha:29,30,31,32,33,34,40,41,47,48,52,53,hb:30,31,32,33,34,40,41,47,48,49,53,54|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC(=O)OCC1%91OC(COC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|},_R3={CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|},_R4={CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COC(=O)C)OC(C(OC(=O)C(C)C)C1OC(=O)C(C)C)COC(=O)C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|},_R3={C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|},_R4={C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -45746,17 +45746,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)OCC1%91OC(COC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)C)OC(C(OC(=O)C(C)C)C1OC(=O)C(C)C)COC(=O)C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(OP(=O)(O)O)C(CO)OC(OC2COCC2OP(=O)(O)O)C(C1OP(=O)(O)O)O.N(CC)(CC)CC |ha:0,1,6,7,8,9,10,11,22,23,24,29,hb:0,5,6,7,8,9,10,22,23,24,25,30|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O%93.[*:4]%93.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R4;_R2;_R1$,RG:_R1={OP(O)(=O)OC1COCC%911.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R2={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO)OC(O%92)C(C1O%93)O.[*:2]%91.[*:4]%93.[*:1]%92 |$;;;;;;;;;;;;_R2;_R4;_R1$,RG:_R1={C1%91COCC1OP(=O)(O)O.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R2={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|},_R4={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -45864,13 +45864,13 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OP(O)(=O)OC1COCC%911.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: C1%91COCC1OP(=O)(O)O.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
 C1(OC2OC(C(OP(=O)(O)O)C(OP(=O)(O)O)C2O)CO)C(CO)OC(C1OP(=O)(O)O)OC.N(CC)(CC)CC |ha:1,2,3,4,5,6,11,12,17,18,19,20,hb:1,2,3,4,5,10,11,16,17,18,19,20|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O%93.[*:4]%93.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R4;_R2;_R1$,RG:_R1={COC1OC(CO)C%91C1OP(O)(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|},_R2={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O)CO.[*:2]%92.[*:4]%93.[*:1]%91 |$;;;;;;;;;;;;_R2;_R4;_R1$,RG:_R1={C1%91C(CO)OC(C1OP(=O)(O)O)OC.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|},_R2={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|},_R4={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -45986,13 +45986,13 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: COC1OC(CO)C%91C1OP(O)(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(CO)OC(C1OP(=O)(O)O)OC.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
 C1(C(O)C(C(OC(C(O)CO)C(O)C(O)C=O)OC1CO)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OCC(O)C%91C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -46121,11 +46121,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C%91C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C(O)CO)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(OCC(N)C(O)C=CCCCCCCCCCCCCC)C(O)C(C(O)C(CO)O1)O |ha:0,1,22,23,24,25,26,27,28,29,30,31,hb:0,21,22,23,24,25,26,27,28,29,30,31|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCCCCCCCC=CC(O)C(N)C%91.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C(N)C(O)C=CCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -46216,9 +46216,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCC=CC(O)C(N)C%91.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C(N)C(O)C=CCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(OC2OC(C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(COC(=O)C)OC(OC(=O)C)C(OC(=O)C)C1OC(=O)C |ha:0,1,25,26,27,31,32,33,37,38,42,43,hb:0,25,26,27,31,32,33,37,38,42,43,44|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R2={CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:2]%91.[*:3]%92.[*:4]%95.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -46380,17 +46380,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #2
-  fragment #0: CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5COS(=O)(=O)O)OC5C(O)C(O)C(OC5COS(=O)(=O)O)OC5C(O)C(O)C(OC5COS(=O)(=O)O)O1)OC4COS(=O)(=O)O)O)OC3COS(=O)(=O)O)O)OC2COS(=O)(=O)O)O |ha:0,1,2,3,4,5,62,81,82,83,84,89,hb:0,1,2,3,4,65,86,87,88,89,90,95|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OS%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={OC1C%91OC(COS(O)(=O)=O)C(OC2OC(COS(O)(=O)=O)C(OC3OC(COS(O)(=O)=O)C(OC4OC(COS(O)(=O)=O)C(OC5OC(COS(O)(=O)=O)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={S%91(=O)(=O)O.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(COS(=O)(=O)O)O3)OC3C(O)C(O)C(C(COS(=O)(=O)O)O3)OC3C(O)C(O)C%92C(COS(=O)(=O)O)O3)O)C(COS(=O)(=O)O)O2)O)C(COS(=O)(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -46613,11 +46613,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OS%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91(=O)(=O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(COS(O)(=O)=O)C(OC2OC(COS(O)(=O)=O)C(OC3OC(COS(O)(=O)=O)C(OC4OC(COS(O)(=O)=O)C(OC5OC(COS(O)(=O)=O)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(COS(=O)(=O)O)O3)OC3C(O)C(O)C(C(COS(=O)(=O)O)O3)OC3C(O)C(O)C%92C(COS(=O)(=O)O)O3)O)C(COS(=O)(=O)O)O2)O)C(COS(=O)(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5COS(=O)(=O)O)OC5C(O)C(O)C(OC5COS(=O)(=O)O)OC5C(O)C(O)C(OC5COS(=O)(=O)O)OC5C(O)C(O)C(OC5COS(=O)(=O)O)O1)O)OC4COS(=O)(=O)O)O)OC3COS(=O)(=O)O)O)OC2COS(=O)(=O)O)O |ha:0,1,2,3,4,5,76,96,97,98,99,104,hb:0,1,2,3,4,80,102,103,104,105,106,111|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OS%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={OC1C%91OC(COS(O)(=O)=O)C(OC2OC(COS(O)(=O)=O)C(OC3OC(COS(O)(=O)=O)C(OC4OC(COS(O)(=O)=O)C(OC5OC(COS(O)(=O)=O)C(OC6OC(COS(O)(=O)=O)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={S%91(=O)(=O)O.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C%92C(COS(=O)(=O)O)O4)C(COS(=O)(=O)O)O3)O)C(COS(=O)(=O)O)O2)O)C(COS(=O)(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -46871,11 +46871,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OS%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91(=O)(=O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(COS(O)(=O)=O)C(OC2OC(COS(O)(=O)=O)C(OC3OC(COS(O)(=O)=O)C(OC4OC(COS(O)(=O)=O)C(OC5OC(COS(O)(=O)=O)C(OC6OC(COS(O)(=O)=O)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C%92C(COS(=O)(=O)O)O4)C(COS(=O)(=O)O)O3)O)C(COS(=O)(=O)O)O2)O)C(COS(=O)(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6COS(=O)(=O)O)OC6C(O)C(O)C(OC6COS(=O)(=O)O)OC6C(O)C(O)C(OC6COS(=O)(=O)O)OC6C(O)C(O)C(OC6COS(=O)(=O)O)O1)OC5COS(=O)(=O)O)O)OC4COS(=O)(=O)O)O)OC3COS(=O)(=O)O)O)OC2COS(=O)(=O)O)O |ha:0,1,2,3,4,5,83,111,112,113,114,119,hb:0,1,2,3,4,87,118,119,120,121,122,127|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OS%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={OC1C%91OC(COS(O)(=O)=O)C(OC2OC(COS(O)(=O)=O)C(OC3OC(COS(O)(=O)=O)C(OC4OC(COS(O)(=O)=O)C(OC5OC(COS(O)(=O)=O)C(OC6OC(COS(O)(=O)=O)C(OC7OC(COS(O)(=O)=O)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={S%91(=O)(=O)O.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C%92C(COS(=O)(=O)O)O4)O)C(COS(=O)(=O)O)O3)O)C(COS(=O)(=O)O)O2)O)C(COS(=O)(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -47160,11 +47160,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OS%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91(=O)(=O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(COS(O)(=O)=O)C(OC2OC(COS(O)(=O)=O)C(OC3OC(COS(O)(=O)=O)C(OC4OC(COS(O)(=O)=O)C(OC5OC(COS(O)(=O)=O)C(OC6OC(COS(O)(=O)=O)C(OC7OC(COS(O)(=O)=O)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C%92C(COS(=O)(=O)O)O4)O)C(COS(=O)(=O)O)O3)O)C(COS(=O)(=O)O)O2)O)C(COS(=O)(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(OC(=O)CCCCCCCCCCC)C(O)C(C(O)C(CO)O1)O |ha:0,1,15,16,17,18,19,20,21,22,23,24,hb:0,14,15,16,17,18,19,20,21,22,23,24|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91(=O)CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -47241,9 +47241,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 C1(OC2OC(C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)COCc2ccccc2)C(OCc2ccccc2)OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 |ha:0,1,41,42,50,51,52,53,61,62,70,71,hb:0,45,46,55,56,57,58,67,68,77,78,79|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C(OCc1ccccc1)C1OC%91C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)OC(CO%93)C(O%94)C1O%95.[*:2]%94.[*:3]%93.[*:4]%95.[*:1]%92.[*:5]%91 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C1%91OC(C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)COCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -47485,9 +47485,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #4
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: C(OCc1ccccc1)C1OC%91C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)COCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(OCc2ccccc2)C(OCc2ccccc2)C(OC(C(=O)OCc2ccccc2)C1OCc1ccccc1)OC |ha:0,1,9,10,18,19,20,21,23,31,32,40,hb:0,9,10,19,20,21,22,24,33,34,35,44|
-decomposed molecule: [*:9]=C(O%91)C1OC(O%92)C(O%93)C(O%94)C1O%95.[*:5]%93.[*:4]%94.[*:3]%91.[*:2]%95.[*:1]%92 |$_R9;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(C%93O%94)C1O%95)O%96.[*:9]=%93.[*:2]%95.[*:3]%94.[*:4]%91.[*:1]%96.[*:5]%92 |$;;;;;;;;;;;;_R9;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -47664,7 +47664,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #9
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(CO)C(O)C(C(O)C(O[14CH3])O1)O |ha:0,1,2,3,4,5,6,7,8,9,11,12,hb:0,1,2,3,4,5,6,7,8,10,11,12|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[14CH3]%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1(CO)C(O)C(C(O)C(O%91)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[14CH3]%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -47720,7 +47720,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: [14CH3]%91.[*:1]%91 |$;_AP1$|
 [n]1([14cH][n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP([O-])(=O)OP([O-])(=O)OC2C(O)C(C(O)C(CO)O2)O)O1)O.[NH4+].[NH4+] |ha:24,25,26,27,28,29,30,31,32,33,34,35,hb:26,27,28,29,30,31,32,33,34,35,36,37|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={Nc1[n]c[n]c2c1[n][14cH][n]2C1OC(COP([O-])(=O)OP%91([O-])=O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[n]1([14cH][n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -47828,9 +47828,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: Nc1[n]c[n]c2c1[n][14cH][n]2C1OC(COP([O-])(=O)OP%91([O-])=O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: [n]1([14cH][n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 [n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP([O-])(=O)OP([O-])(=O)O[14CH]2[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O2)O)O1)O.[NH4+].[NH4+] |ha:24,25,26,27,28,29,30,31,32,33,34,35,hb:26,27,28,29,30,31,32,33,34,35,36,37|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={Nc1[n]c[n]c2c1[n]c[n]2C1OC(COP([O-])(=O)OP%91([O-])=O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -47938,9 +47938,9 @@ $END MOL
 
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: Nc1[n]c[n]c2c1[n]c[n]2C1OC(COP([O-])(=O)OP%91([O-])=O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: [n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 c1(c[nH]c2ccc(Br)c(Cl)c12)OC1C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O |ha:11,12,13,14,15,16,17,40,41,42,43,44,hb:13,14,15,16,17,18,43,44,45,46,47,48|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={Clc1c(Br)ccc2[nH]cc%91c21.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O%92)C(CO)O1)O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={c1%91c[nH]c2ccc(Br)c(Cl)c12.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -48077,11 +48077,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: Clc1c(Br)ccc2[nH]cc%91c21.[*:1]%91 |$;;;;;;;;;;;_AP1$,SgD:5:MRV_IMPLICIT_H:IMPL_H1::: :|
+  fragment #0: c1%91c[nH]c2ccc(Br)c(Cl)c12.[*:1]%91 |$;;;;;;;;;;;_AP1$,SgD:5:MRV_IMPLICIT_H:IMPL_H1::: :|
   RGROUP #2
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(CO)(OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO)OC1C(O)C(C(O)C(CO)O1)O.O |ha:22,23,24,25,26,27,28,29,30,31,32,33,hb:24,25,26,27,28,29,30,31,32,33,34,35|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C(O)C(OC(CO)C1O)OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -48178,9 +48178,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(Oc2ccc([N+]([O-])=O)cc2)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,15,16,17,18,19,20,hb:0,1,2,3,4,15,16,17,18,19,20,21|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -48284,11 +48284,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OCCCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,18,19,20,21,22,23,hb:0,1,2,3,4,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -48396,11 +48396,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5COP([O-])(=O)O)OC5C(O)C(O)C(OC5COP([O-])(=O)O)OC5C(O)C(O)C(OC5COP([O-])(=O)O)O1)OC4COP([O-])(=O)O)O)OC3COP([O-])(=O)O)O)OC2COP([O-])(=O)O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |ha:0,1,2,3,4,5,62,81,82,83,84,89,hb:0,1,2,3,4,65,86,87,88,89,90,95|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={[O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={[O-]P(O)(=O)OCC1OC(OC2C(COP([O-])(O)=O)OC(OC3C(COP([O-])(O)=O)OC(OC4C(COP([O-])(O)=O)OC%91C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COP([O-])(O)=O)C%92C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(COP([O-])(=O)O)O3)OC3C(O)C(O)C(C(COP([O-])(=O)O)O3)OC3C(O)C(O)C%92C(COP([O-])(=O)O)O3)O)C(COP([O-])(=O)O)O2)O)C(COP([O-])(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -48625,11 +48625,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: [O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: [O-]P(O)(=O)OCC1OC(OC2C(COP([O-])(O)=O)OC(OC3C(COP([O-])(O)=O)OC(OC4C(COP([O-])(O)=O)OC%91C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COP([O-])(O)=O)C%92C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(COP([O-])(=O)O)O3)OC3C(O)C(O)C(C(COP([O-])(=O)O)O3)OC3C(O)C(O)C%92C(COP([O-])(=O)O)O3)O)C(COP([O-])(=O)O)O2)O)C(COP([O-])(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COCC)C(C(OCC)C6OCC)OC6OC(COCC)C(C(OCC)C6OCC)OC6OC(COCC)C(C(OCC)C6OCC)OC(OC1COCC)C(OCC)C2OCC)C(OCC)C5OCC)COCC)C(OCC)C4OCC)COCC)C(OCC)C3OCC)COCC |ha:0,1,67,68,69,70,71,72,75,76,79,80,hb:0,70,71,72,73,74,75,78,79,82,83,84|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CC%91.[*:1]%91 |$;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|},_R7={CCOC1C%91OC(COCC)C(OC2OC(COCC)C(OC3OC(COCC)C(OC4OC(COCC)C(OC5OC(COCC)C(OC6OC(COCC)C%92C(OCC)C6OCC)C(OCC)C5OCC)C(OCC)C4OCC)C(OCC)C3OCC)C(OCC)C2OCC)C1OCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91C.[*:1]%91 |$;;_AP1$|},_R4={C%91C.[*:1]%91 |$;;_AP1$|},_R5={C%91C.[*:1]%91 |$;;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COCC)C(C(OCC)C4OCC)OC4OC(COCC)C(C(OCC)C4OCC)OC4OC(COCC)C%92C(OCC)C4OCC)C(OCC)C3OCC)COCC)C(OCC)C2OCC)COCC)C(OCC)C1OCC)COCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -48931,15 +48931,15 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
+  fragment #0: C%91C.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
+  fragment #0: C%91C.[*:1]%91 |$;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
+  fragment #0: C%91C.[*:1]%91 |$;;_AP1$|
   RGROUP #7
-  fragment #0: CCOC1C%91OC(COCC)C(OC2OC(COCC)C(OC3OC(COCC)C(OC4OC(COCC)C(OC5OC(COCC)C(OC6OC(COCC)C%92C(OCC)C6OCC)C(OCC)C5OCC)C(OCC)C4OCC)C(OCC)C3OCC)C(OCC)C2OCC)C1OCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COCC)C(C(OCC)C4OCC)OC4OC(COCC)C(C(OCC)C4OCC)OC4OC(COCC)C%92C(OCC)C4OCC)C(OCC)C3OCC)COCC)C(OCC)C2OCC)COCC)C(OCC)C1OCC)COCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC(C(OC3OC(C(OC4OC(C(OC5C(OCC)C(O)C(C(COCC)O5)OC5C(OCC)C(O)C(C(COCC)O5)OC5C(OCC)C(O)C(C(COCC)O5)O1)C(O)C4OCC)COCC)C(O)C3OCC)COCC)C(O)C2OCC)COCC |ha:0,1,2,3,4,59,80,81,82,83,86,87,hb:0,1,2,3,62,85,86,87,88,89,92,93|
-decomposed molecule: OC1C(O%91)C(O%92)OC(CO%93)C1O%94.[*:5]%91.[*:3]%93.[*:7]%94%92 |$;;;;;;;;;;;;_R5;_R3;_R7$,RG:_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|},_R7={CCOCC1OC%91C(OCC)C(O)C1OC1OC(COCC)C(OC2OC(COCC)C(OC3OC(COCC)C(OC4OC(COCC)C%92C(O)C4OCC)C(O)C3OCC)C(O)C2OCC)C(O)C1OCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(OC(C(O%91)C(O)C1O%92)CO%93)O%94.[*:7]%91%94.[*:3]%93.[*:5]%92 |$;;;;;;;;;;;;_R7;_R3;_R5$,RG:_R3={C%91C.[*:1]%91 |$;;_AP1$|},_R5={C%91C.[*:1]%91 |$;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC3COCC)OC3C(COCC)OC(C(OCC)C3O)OC3C(COCC)OC%92C(OCC)C3O)OCC)OC2COCC)OCC)OC1COCC)OCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -49173,13 +49173,13 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
+  fragment #0: C%91C.[*:1]%91 |$;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
+  fragment #0: C%91C.[*:1]%91 |$;;_AP1$|
   RGROUP #7
-  fragment #0: CCOCC1OC%91C(OCC)C(O)C1OC1OC(COCC)C(OC2OC(COCC)C(OC3OC(COCC)C(OC4OC(COCC)C%92C(O)C4OCC)C(O)C3OCC)C(O)C2OCC)C(O)C1OCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC3COCC)OC3C(COCC)OC(C(OCC)C3O)OC3C(COCC)OC%92C(OCC)C3O)OCC)OC2COCC)OCC)OC1COCC)OCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6COP([O-])(=O)O)OC6C(O)C(O)C(OC6COP([O-])(=O)O)OC6C(O)C(O)C(OC6COP([O-])(=O)O)OC6C(O)C(O)C(OC6COP([O-])(=O)O)O1)OC5COP([O-])(=O)O)O)OC4COP([O-])(=O)O)O)OC3COP([O-])(=O)O)O)OC2COP([O-])(=O)O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |ha:0,1,2,3,4,5,83,111,112,113,114,119,hb:0,1,2,3,4,87,118,119,120,121,122,127|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={[O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={[O-]P(O)(=O)OCC1OC(OC2C(COP([O-])(O)=O)OC(OC3C(COP([O-])(O)=O)OC(OC4C(COP([O-])(O)=O)OC(OC5C(COP([O-])(O)=O)OC%91C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COP([O-])(O)=O)C(OC2OC(COP([O-])(O)=O)C%92C(O)C2O)C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(COP([O-])(=O)O)O4)OC4C(O)C(O)C(C(COP([O-])(=O)O)O4)OC4C(O)C(O)C(C(COP([O-])(=O)O)O4)OC4C(O)C(O)C%92C(COP([O-])(=O)O)O4)O)C(COP([O-])(=O)O)O3)O)C(COP([O-])(=O)O)O2)O)C(COP([O-])(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -49466,11 +49466,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: [O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: [O-]P(O)(=O)OCC1OC(OC2C(COP([O-])(O)=O)OC(OC3C(COP([O-])(O)=O)OC(OC4C(COP([O-])(O)=O)OC(OC5C(COP([O-])(O)=O)OC%91C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COP([O-])(O)=O)C(OC2OC(COP([O-])(O)=O)C%92C(O)C2O)C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(COP([O-])(=O)O)O4)OC4C(O)C(O)C(C(COP([O-])(=O)O)O4)OC4C(O)C(O)C(C(COP([O-])(=O)O)O4)OC4C(O)C(O)C%92C(COP([O-])(=O)O)O4)O)C(COP([O-])(=O)O)O3)O)C(COP([O-])(=O)O)O2)O)C(COP([O-])(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)OC5C(O)C(O)C(OC5COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)OC5C(O)C(O)C(OC5COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)OC5C(O)C(O)C(OC5COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)O1)O)OC4COC1C(O)C(C(OC4C(O)C(C(O)C(CO)O4)O)C(CO)O1)O)O)OC3COC1C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O1)O)O)OC2COC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O)O |ha:0,1,2,3,4,5,148,204,205,206,207,230,hb:0,1,2,3,4,160,222,223,224,225,226,251|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R7={OC1C%91OC(COC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(OC2OC(COC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(OC3OC(COC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(OC4OC(COC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C(OC5OC(COC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(OC6OC(COC7OC(CO)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)O4)OC4C(O)C(O)C(C(COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)O4)OC4C(O)C(O)C%92C(COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)O4)C(COC4C(O)C(C(OC5C(O)C(C(O)C(CO)O5)O)C(CO)O4)O)O3)O)C(COC3C(O)C(C(OC4C(O)C(C(O)C(CO)O4)O)C(CO)O3)O)O2)O)C(COC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -49990,11 +49990,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(COC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(OC2OC(COC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(OC3OC(COC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(OC4OC(COC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C(OC5OC(COC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(OC6OC(COC7OC(CO)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)O4)OC4C(O)C(O)C(C(COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)O4)OC4C(O)C(O)C%92C(COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)O4)C(COC4C(O)C(C(OC5C(O)C(C(O)C(CO)O5)O)C(CO)O4)O)O3)O)C(COC3C(O)C(C(OC4C(O)C(C(O)C(CO)O4)O)C(CO)O3)O)O2)O)C(COC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(COC3C(O)C(C(O)C(COC4C(O)C(C(O)C(CO)O4)O)O3)O)O2)O)O1)O |ha:11,12,13,14,15,16,17,18,19,20,54,55,hb:12,13,14,15,16,17,18,19,20,57,58,59|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC(OCC2OC(OCC3OC%91C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(COC3C(O)C(C(O)C(CO)O3)O)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -50147,11 +50147,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC(OCC2OC(OCC3OC%91C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(COC3C(O)C(C(O)C(CO)O3)O)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(OC(=O)C)C2OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COS([O-])(=O)=O)C(C(OC(=O)C)C6OC(=O)C)OC6OC(COS([O-])(=O)=O)C(C(OC(=O)C)C6OC(=O)C)OC6OC(COS([O-])(=O)=O)C(C(OC(=O)C)C6OC(=O)C)OC(OC2COS([O-])(=O)=O)C1OC(=O)C)C(OC(=O)C)C5OC(=O)C)COS([O-])(=O)=O)C(OC(=O)C)C4OC(=O)C)COS([O-])(=O)=O)C(OC(=O)C)C3OC(=O)C)COS([O-])(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |ha:0,1,5,6,84,85,86,87,88,89,94,95,hb:0,4,5,87,88,89,90,91,92,97,98,99|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R7={CC(=O)OC1C%91OC(COS([O-])(=O)=O)C(OC2OC(COS([O-])(=O)=O)C(OC3OC(COS([O-])(=O)=O)C(OC4OC(COS([O-])(=O)=O)C(OC5OC(COS([O-])(=O)=O)C(OC6OC(COS([O-])(=O)=O)C%92C(OC(C)=O)C6OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(O%93)C1O%94)CO%95.[*:7]%92%93.[*:3]%95.[*:4]%91.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COS([O-])(=O)=O)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COS([O-])(=O)=O)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COS([O-])(=O)=O)C%92C(OC(=O)C)C4OC(=O)C)C(OC(=O)C)C3OC(=O)C)COS([O-])(=O)=O)C(OC(=O)C)C2OC(=O)C)COS([O-])(=O)=O)C(OC(=O)C)C1OC(=O)C)COS([O-])(=O)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -50511,15 +50511,15 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #7
-  fragment #0: CC(=O)OC1C%91OC(COS([O-])(=O)=O)C(OC2OC(COS([O-])(=O)=O)C(OC3OC(COS([O-])(=O)=O)C(OC4OC(COS([O-])(=O)=O)C(OC5OC(COS([O-])(=O)=O)C(OC6OC(COS([O-])(=O)=O)C%92C(OC(C)=O)C6OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COS([O-])(=O)=O)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COS([O-])(=O)=O)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COS([O-])(=O)=O)C%92C(OC(=O)C)C4OC(=O)C)C(OC(=O)C)C3OC(=O)C)COS([O-])(=O)=O)C(OC(=O)C)C2OC(=O)C)COS([O-])(=O)=O)C(OC(=O)C)C1OC(=O)C)COS([O-])(=O)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(C([O-])=O)(OCC2OC(C(O)C(O)C2OC2C(O)C(C(O)C(CO)O2)O)O)CC(C(NC(=O)C)C([H])(C(O)C(O)CO)O1)O.[Na+] |ha:4,5,6,7,8,9,10,11,12,13,14,26,hb:4,5,6,7,8,9,10,11,12,13,14,27|
-decomposed molecule: OC1C(O)OC(CO%91)C(O%92)C1O.[*:3]%91.[*:2]%92 |$;;;;;;;;;;;;_R3;_R2$,RG:_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC(=O)NC1C(OC%91(CC1O)C([O-])=O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91CC1OC(C(O)C(O)C1O%92)O.[*:2]%92.[*:3]%91 |$;;;;;;;;;;;;_R2;_R3$,RG:_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91(C([O-])=O)CC(C(NC(=O)C)C([H])(C(O)C(O)CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -50647,11 +50647,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(=O)NC1C(OC%91(CC1O)C([O-])=O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(C([O-])=O)CC(C(NC(=O)C)C([H])(C(O)C(O)CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COS([O-])(=O)=O)C(C(OC)C6OC)OC6OC(COS([O-])(=O)=O)C(C(OC)C6OC)OC6OC(COS([O-])(=O)=O)C(C(OC)C6OC)OC(OC1COS([O-])(=O)=O)C(OC)C2OC)C(OC)C5OC)COS([O-])(=O)=O)C(OC)C4OC)COS([O-])(=O)=O)C(OC)C3OC)COS([O-])(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |ha:0,1,67,68,69,70,71,72,77,78,80,81,hb:0,70,71,72,73,74,75,80,81,83,84,85|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COC1C%91OC(COS([O-])(=O)=O)C(OC2OC(COS([O-])(=O)=O)C(OC3OC(COS([O-])(=O)=O)C(OC4OC(COS([O-])(=O)=O)C(OC5OC(COS([O-])(=O)=O)C(OC6OC(COS([O-])(=O)=O)C%92C(OC)C6OC)C(OC)C5OC)C(OC)C4OC)C(OC)C3OC)C(OC)C2OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C%92C(OC)C4OC)C(OC)C3OC)COS([O-])(=O)=O)C(OC)C2OC)COS([O-])(=O)=O)C(OC)C1OC)COS([O-])(=O)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -50955,15 +50955,15 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COC1C%91OC(COS([O-])(=O)=O)C(OC2OC(COS([O-])(=O)=O)C(OC3OC(COS([O-])(=O)=O)C(OC4OC(COS([O-])(=O)=O)C(OC5OC(COS([O-])(=O)=O)C(OC6OC(COS([O-])(=O)=O)C%92C(OC)C6OC)C(OC)C5OC)C(OC)C4OC)C(OC)C3OC)C(OC)C2OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C%92C(OC)C4OC)C(OC)C3OC)COS([O-])(=O)=O)C(OC)C2OC)COS([O-])(=O)=O)C(OC)C1OC)COS([O-])(=O)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5COS([O-])(=O)=O)OC5C(O)C(O)C(OC5COS([O-])(=O)=O)OC5C(O)C(O)C(OC5COS([O-])(=O)=O)OC5C(O)C(O)C(OC5COS([O-])(=O)=O)O1)O)OC4COS([O-])(=O)=O)O)OC3COS([O-])(=O)=O)O)OC2COS([O-])(=O)=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |ha:0,1,2,3,4,5,76,96,97,98,99,104,hb:0,1,2,3,4,80,102,103,104,105,106,111|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={[O-]S(=O)(=O)OCC1OC(OC2C(COS([O-])(=O)=O)OC(OC3C(COS([O-])(=O)=O)OC%91C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COS([O-])(=O)=O)C(OC2OC(COS([O-])(=O)=O)C(OC3OC(COS([O-])(=O)=O)C%92C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COS([O-])(=O)=O)O4)OC4C(O)C(O)C(C(COS([O-])(=O)=O)O4)OC4C(O)C(O)C%92C(COS([O-])(=O)=O)O4)C(COS([O-])(=O)=O)O3)O)C(COS([O-])(=O)=O)O2)O)C(COS([O-])(=O)=O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -51219,11 +51219,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: [O-]S(=O)(=O)OCC1OC(OC2C(COS([O-])(=O)=O)OC(OC3C(COS([O-])(=O)=O)OC%91C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COS([O-])(=O)=O)C(OC2OC(COS([O-])(=O)=O)C(OC3OC(COS([O-])(=O)=O)C%92C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COS([O-])(=O)=O)O4)OC4C(O)C(O)C(C(COS([O-])(=O)=O)O4)OC4C(O)C(O)C%92C(COS([O-])(=O)=O)O4)C(COS([O-])(=O)=O)O3)O)C(COS([O-])(=O)=O)O2)O)C(COS([O-])(=O)=O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(OCC(O)C(O)C(O)C(O)CO)C(O)C(C(O)C(CO)O1)O |ha:0,1,13,14,15,16,17,18,19,20,21,22,hb:0,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC(O)C(O)C(O)C(O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C(O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -51296,9 +51296,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C(O)C(O)C(O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C(O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OCc2ccccc2)C(OCc2ccccc2)C(OC(COCc2ccccc2)C1OCc1ccccc1)OC(=N)C(Cl)(Cl)Cl |ha:0,1,9,10,18,19,20,21,22,30,31,39,hb:0,9,10,19,20,21,22,23,32,33,34,43|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={N=C%91C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=N)C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -51461,7 +51461,7 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: N=C%91C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91(=N)C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #3
@@ -51471,7 +51471,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
 C1(Oc2c(c(O)cc(O)c2)C(=O)C=1OC1C(O)C(C(O)C(COC2OC(C(O)C(O)C2O)C)O1)O)c1ccc(O)c(O)c1 |ha:13,14,15,16,17,18,19,20,21,22,33,34,hb:15,16,17,18,19,20,21,22,23,35,36,37|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={Oc1cc2OC(=C%91C(=O)c2c(O)c1)c1cc(O)c(O)cc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={CC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1(Oc2c(c(O)cc(O)c2)C(=O)C%91=1)c1ccc(O)c(O)c1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C1%91OC(C(O)C(O)C1O)C.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -51598,11 +51598,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: Oc1cc2OC(=C%91C(=O)c2c(O)c1)c1cc(O)c(O)cc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(Oc2c(c(O)cc(O)c2)C(=O)C%91=1)c1ccc(O)c(O)c1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(O)C(O)C1O)C.[*:1]%91 |$;;;;;;;;;;_AP1$|
 C1(COC(=O)c2ccc([N+]([O-])=O)cc2)(OC(C(OC(=O)c2ccc([N+]([O-])=O)cc2)C1OC(=O)c1ccc([N+]([O-])=O)cc1)COC(=O)c1ccc([N+]([O-])=O)cc1)OC1OC(C(OC(=O)c2ccc([N+]([O-])=O)cc2)C(OC(=O)c2ccc([N+]([O-])=O)cc2)C1OC(=O)c1ccc([N+]([O-])=O)cc1)COC(=O)c1ccc([N+]([O-])=O)cc1 |ha:55,56,57,58,59,60,72,73,85,86,98,99,hb:60,61,62,63,64,77,78,91,92,93,106,107|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc(cc1)C(=O)OCC1%91OC(COC(=O)c2ccc(cc2)[N+]([O-])=O)C(OC(=O)c2ccc(cc2)[N+]([O-])=O)C1OC(=O)c1ccc(cc1)[N+]([O-])=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={[O-][N+](=O)c1ccc(cc1)C%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={[O-][N+](=O)c1ccc(cc1)C%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={[O-][N+](=O)c1ccc(cc1)C%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={[O-][N+](=O)c1ccc(cc1)C%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COC(=O)c2ccc([N+]([O-])=O)cc2)OC(C(OC(=O)c2ccc([N+]([O-])=O)cc2)C1OC(=O)c1ccc([N+]([O-])=O)cc1)COC(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={C%91(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -51905,17 +51905,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc(cc1)C(=O)OCC1%91OC(COC(=O)c2ccc(cc2)[N+]([O-])=O)C(OC(=O)c2ccc(cc2)[N+]([O-])=O)C1OC(=O)c1ccc(cc1)[N+]([O-])=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)c2ccc([N+]([O-])=O)cc2)OC(C(OC(=O)c2ccc([N+]([O-])=O)cc2)C1OC(=O)c1ccc([N+]([O-])=O)cc1)COC(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: [O-][N+](=O)c1ccc(cc1)C%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: [O-][N+](=O)c1ccc(cc1)C%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: [O-][N+](=O)c1ccc(cc1)C%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: [O-][N+](=O)c1ccc(cc1)C%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(COP([O-])(=O)OP([O-])(=O)OC2C(O)C(C(O)C(C([O-])=O)O2)O)O1)O)N1C=CC(=O)NC1=O.[Na+].[Na+].[Na+] |ha:14,15,16,17,18,19,20,21,22,23,25,26,hb:14,15,16,17,18,19,20,21,22,24,25,26|
-decomposed molecule: [O-]C%91C1OC(O%92)C(O)C(O)C1O.[*:9]=%91.[*:1]%92 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={[O-]P%91(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(C%92[O-])O1)O.[*:9]=%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={C1(C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -52030,11 +52030,11 @@ $END MOL
 
 mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P%91(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #9
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COC(=O)C)O |ha:0,1,2,3,4,5,60,72,73,74,75,79,hb:0,1,2,3,4,64,78,79,80,81,82,86|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -52238,11 +52238,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC)C(C(OCC=C)C6OC)OC6OC(COC)C(C(OCC=C)C6OC)OC6OC(COC)C(C(OCC=C)C6OC)OC(OC1COC)C(OC)C2OCC=C)C(OCC=C)C5OC)COC)C(OCC=C)C4OC)COC)C(OCC=C)C3OC)COC |ha:0,1,64,65,66,67,68,69,71,72,74,75,hb:0,67,68,69,70,71,72,74,75,77,78,79|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COCC1OC(OC2C(OCC=C)C(OC)C(OC3C(OCC=C)C(OC)C%91OC3COC)OC2COC)C(OC)C(OCC=C)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%92C(OCC=C)C3OC)C(OCC=C)C2OC)C(OCC=C)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C%92C(OCC=C)C4OC)C(OCC=C)C3OC)COC)C(OCC=C)C2OC)COC)C(OCC=C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -52532,13 +52532,13 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COCC1OC(OC2C(OCC=C)C(OC)C(OC3C(OCC=C)C(OC)C%91OC3COC)OC2COC)C(OC)C(OCC=C)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%92C(OCC=C)C3OC)C(OCC=C)C2OC)C(OCC=C)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C%92C(OCC=C)C4OC)C(OCC=C)C3OC)COC)C(OCC=C)C2OC)COC)C(OCC=C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)O1)OC5CO)O)OC4CO)O)OC3CO)O)OC2COC(=O)C)O |ha:0,1,2,3,4,5,67,83,84,85,86,90,hb:0,1,2,3,4,71,90,91,92,93,94,98|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -52765,11 +52765,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)OC4CO)O)OC3CO)O)OC2COCCCC)O |ha:0,1,2,3,4,5,50,61,62,63,64,69,hb:0,1,2,3,4,53,66,67,68,69,70,75|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CCCC%91.[*:1]%91 |$;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91CCC.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -52952,11 +52952,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CCCC%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91CCC.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5CO[Si](C)(C)C(C)(C)C)OC5C(O)C(O)C(OC5CO[Si](C)(C)C(C)(C)C)OC5C(O)C(O)C(OC5CO[Si](C)(C)C(C)(C)C)O1)OC4CO[Si](C)(C)C(C)(C)C)O)OC3CO[Si](C)(C)C(C)(C)C)O)OC2CO[Si](C)(C)C(C)(C)C)O |ha:0,1,2,3,4,5,71,96,97,98,99,107,hb:0,1,2,3,4,74,101,102,103,104,105,113|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={C[Si]%91(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|},_R7={C[Si](C)(OCC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3C(CO[Si](C)(C)C(C)(C)C)OC(OC4C(CO[Si](C)(C)C(C)(C)C)OC%91C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C%92C(O)C1O)C(C)(C)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={[Si]%91(C)(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO[Si](C)(C)C(C)(C)C)O3)OC3C(O)C(O)C(C(CO[Si](C)(C)C(C)(C)C)O3)OC3C(O)C(O)C%92C(CO[Si](C)(C)C(C)(C)C)O3)O)C(CO[Si](C)(C)C(C)(C)C)O2)O)C(CO[Si](C)(C)C(C)(C)C)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -53215,11 +53215,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: C[Si]%91(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: C[Si](C)(OCC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3C(CO[Si](C)(C)C(C)(C)C)OC(OC4C(CO[Si](C)(C)C(C)(C)C)OC%91C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C%92C(O)C1O)C(C)(C)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO[Si](C)(C)C(C)(C)C)O3)OC3C(O)C(O)C(C(CO[Si](C)(C)C(C)(C)C)O3)OC3C(O)C(O)C%92C(CO[Si](C)(C)C(C)(C)C)O3)O)C(CO[Si](C)(C)C(C)(C)C)O2)O)C(CO[Si](C)(C)C(C)(C)C)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COCCCC)O |ha:0,1,2,3,4,5,60,72,73,74,75,80,hb:0,1,2,3,4,64,78,79,80,81,82,87|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CCCC%91.[*:1]%91 |$;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91CCC.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -53425,11 +53425,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CCCC%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91CCC.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6CO[Si](C)(C)C(C)(C)C)OC6C(O)C(O)C(OC6CO[Si](C)(C)C(C)(C)C)OC6C(O)C(O)C(OC6CO[Si](C)(C)C(C)(C)C)OC6C(O)C(O)C(OC6CO[Si](C)(C)C(C)(C)C)O1)OC5CO[Si](C)(C)C(C)(C)C)O)OC4CO[Si](C)(C)C(C)(C)C)O)OC3CO[Si](C)(C)C(C)(C)C)O)OC2CO[Si](C)(C)C(C)(C)C)O |ha:0,1,2,3,4,5,95,132,133,134,135,143,hb:0,1,2,3,4,99,139,140,141,142,143,151|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={C[Si]%91(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|},_R7={C[Si](C)(OCC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3C(CO[Si](C)(C)C(C)(C)C)OC(OC4C(CO[Si](C)(C)C(C)(C)C)OC(OC5C(CO[Si](C)(C)C(C)(C)C)OC%91C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C%92C(O)C2O)C(O)C1O)C(C)(C)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={[Si]%91(C)(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO[Si](C)(C)C(C)(C)C)O4)OC4C(O)C(O)C(C(CO[Si](C)(C)C(C)(C)C)O4)OC4C(O)C(O)C(C(CO[Si](C)(C)C(C)(C)C)O4)OC4C(O)C(O)C%92C(CO[Si](C)(C)C(C)(C)C)O4)O)C(CO[Si](C)(C)C(C)(C)C)O3)O)C(CO[Si](C)(C)C(C)(C)C)O2)O)C(CO[Si](C)(C)C(C)(C)C)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -53762,11 +53762,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: C[Si]%91(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: C[Si](C)(OCC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3C(CO[Si](C)(C)C(C)(C)C)OC(OC4C(CO[Si](C)(C)C(C)(C)C)OC(OC5C(CO[Si](C)(C)C(C)(C)C)OC%91C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C%92C(O)C2O)C(O)C1O)C(C)(C)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO[Si](C)(C)C(C)(C)C)O4)OC4C(O)C(O)C(C(CO[Si](C)(C)C(C)(C)C)O4)OC4C(O)C(O)C(C(CO[Si](C)(C)C(C)(C)C)O4)OC4C(O)C(O)C%92C(CO[Si](C)(C)C(C)(C)C)O4)O)C(CO[Si](C)(C)C(C)(C)C)O3)O)C(CO[Si](C)(C)C(C)(C)C)O2)O)C(CO[Si](C)(C)C(C)(C)C)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(C(OC(=O)C)C6OC(=O)C)OC6OC(CO[Si](C)(C)C(C)(C)C)C(C(OC(=O)C)C6OC(=O)C)OC6OC(CO[Si](C)(C)C(C)(C)C)C(C(OC(=O)C)C6OC(=O)C)OC(OC1CO[Si](C)(C)C(C)(C)C)C(OC(=O)C)C2OC(=O)C)C(OC(=O)C)C5OC(=O)C)CO[Si](C)(C)C(C)(C)C)C(OC(=O)C)C4OC(=O)C)CO[Si](C)(C)C(C)(C)C)C(OC(=O)C)C3OC(=O)C)CO[Si](C)(C)C(C)(C)C |ha:0,1,88,89,90,91,92,93,101,102,106,107,hb:0,91,92,93,94,95,96,104,105,109,110,111|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C[Si]%91(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R7={CC(=O)OC1C%91OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C%92C(OC(C)=O)C6OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={[Si]%91(C)(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(CO[Si](C)(C)C(C)(C)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(CO[Si](C)(C)C(C)(C)C)C%92C(OC(=O)C)C4OC(=O)C)C(OC(=O)C)C3OC(=O)C)CO[Si](C)(C)C(C)(C)C)C(OC(=O)C)C2OC(=O)C)CO[Si](C)(C)C(C)(C)C)C(OC(=O)C)C1OC(=O)C)CO[Si](C)(C)C(C)(C)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -54166,15 +54166,15 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: C[Si]%91(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #7
-  fragment #0: CC(=O)OC1C%91OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C%92C(OC(C)=O)C6OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(CO[Si](C)(C)C(C)(C)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(CO[Si](C)(C)C(C)(C)C)C%92C(OC(=O)C)C4OC(=O)C)C(OC(=O)C)C3OC(=O)C)CO[Si](C)(C)C(C)(C)C)C(OC(=O)C)C2OC(=O)C)CO[Si](C)(C)C(C)(C)C)C(OC(=O)C)C1OC(=O)C)CO[Si](C)(C)C(C)(C)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)O1)OC5CO)O)OC4CO)O)OC3CO)O)OC2COCCCC)O |ha:0,1,2,3,4,5,67,83,84,85,86,91,hb:0,1,2,3,4,71,90,91,92,93,94,99|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CCCC%91.[*:1]%91 |$;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91CCC.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -54403,11 +54403,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CCCC%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91CCC.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)O1)OC5CO)O)OC4CO)O)OC3CO)O)OC2COCC(=O)O)O |ha:0,1,2,3,4,5,67,83,84,85,86,91,hb:0,1,2,3,4,71,90,91,92,93,94,99|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OC(=O)C%91.[*:1]%91 |$;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91C(=O)O.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -54636,11 +54636,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OC(=O)C%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91C(=O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)OC4CO)O)OC3CO)O)OC2COCCC(=O)O)O |ha:0,1,2,3,4,5,50,61,62,63,64,70,hb:0,1,2,3,4,53,66,67,68,69,70,76|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OC(=O)CC%91.[*:1]%91 |$;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91CC(=O)O.[*:1]%91 |$;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -54825,11 +54825,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OC(=O)CC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91CC(=O)O.[*:1]%91 |$;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COCCN(CC)CC)O |ha:0,1,2,3,4,5,60,72,73,74,75,83,hb:0,1,2,3,4,64,78,79,80,81,82,90|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CCN(CC%91)CC.[*:1]%91 |$;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91CN(CC)CC.[*:1]%91 |$;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -55041,11 +55041,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CCN(CC%91)CC.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91CN(CC)CC.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC(C(COCC)O1)C(O)C2OCC)OC5CO)O)OC4CO)O)OC3CO)O |ha:0,1,52,53,54,55,56,59,60,61,62,63,hb:0,55,56,57,58,61,62,63,64,65,66,67|
-decomposed molecule: OC1C(O%91)C(O%92)OC(CO%93)C1O%94.[*:5]%91.[*:3]%93.[*:7]%94%92 |$;;;;;;;;;;;;_R5;_R3;_R7$,RG:_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)OC(C(O%92)C(O)C1O%93)CO%94.[*:7]%92%91.[*:3]%94.[*:5]%93 |$;;;;;;;;;;;;_R7;_R3;_R5$,RG:_R3={C%91C.[*:1]%91 |$;;_AP1$|},_R5={C%91C.[*:1]%91 |$;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(OC4CO)OC4C(O)C(O)C(OC4CO)OC4C(O)C(O)C%92OC4CO)OC3CO)O)OC2CO)O)OC1CO)O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -55262,13 +55262,13 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
+  fragment #0: C%91C.[*:1]%91 |$;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
+  fragment #0: C%91C.[*:1]%91 |$;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(OC4CO)OC4C(O)C(O)C(OC4CO)OC4C(O)C(O)C%92OC4CO)OC3CO)O)OC2CO)O)OC1CO)O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC(C(O)C1O)OC2CN)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO |ha:1,2,3,4,5,6,71,72,73,74,75,76,hb:1,2,3,4,5,77,78,79,80,81,82,83|
-decomposed molecule: OCC1OC(O%91)C(O)C(O)C1O%92.[*:7]%92%91 |$;;;;;;;;;;;;_R7$,RG:_R7={NCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC%91C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C%921.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O)C1O)CO.[*:7]%92%91 |$;;;;;;;;;;;;_R7$,RG:_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC4CO)OC4C(CO)OC(C(O)C4O)OC4C(CO)OC%92C(O)C4O)O)OC3CO)O)OC2CO)O)OC1CN)O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -55457,9 +55457,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #7
-  fragment #0: NCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC%91C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C%921.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC4CO)OC4C(CO)OC(C(O)C4O)OC4C(CO)OC%92C(O)C4O)O)OC3CO)O)OC2CO)O)OC1CN)O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
 C12OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(C(CO)O5)OC5C(O)C(O)C(C(CO)O5)OC5C(O)C(O)C(C(CO)O5)OC(OC1COC)C(OC)C2OC)O)C(CO)O4)O)C(CO)O3)O |ha:0,1,45,46,47,48,49,50,52,53,55,56,hb:0,48,49,50,51,52,53,55,56,58,59,60|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -55666,9 +55666,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COCC(=C)C)O |ha:0,1,2,3,4,5,60,72,73,74,75,80,hb:0,1,2,3,4,64,78,79,80,81,82,87|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CC(=C)C%91.[*:1]%91 |$;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91C(=C)C.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -55874,11 +55874,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC(=C)C%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91C(=C)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC(OC1COC)C(OC)C2OC)O)C(CO)O5)O)C(CO)O4)O)C(CO)O3)O |ha:0,1,62,63,64,65,66,67,69,70,72,73,hb:0,66,67,68,69,70,71,73,74,76,77,78|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -56131,9 +56131,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(COCCCCC)OC(C(OCCCCC)C6O)OC6C(COCCCCC)OC(C(OCCCCC)C6O)OC6C(COCCCCC)OC(C(OCCCCC)C6O)OC6C(COCCCCC)OC(C(OCCCCC)C6O)O1)OC5COCCCCC)OCCCCC)OC4COCCCCC)OCCCCC)OC3COCCCCC)OCCCCC)OC2COCCCCC)OCCCCC |ha:0,1,2,3,4,5,107,153,154,155,156,162,hb:0,1,2,3,4,111,160,161,162,163,164,170|
-decomposed molecule: OC1C(O%91)C(O%92)OC(CO%93)C1O%94.[*:5]%91.[*:3]%93.[*:7]%94%92 |$;;;;;;;;;;;;_R5;_R3;_R7$,RG:_R3={CCCCC%91.[*:1]%91 |$;;;;;_AP1$|},_R5={CCCCC%91.[*:1]%91 |$;;;;;_AP1$|},_R7={CCCCCOC1C(OC(COCCCCC)C(OC2OC(COCCCCC)C(OC3OC(COCCCCC)C%91C(O)C3OCCCCC)C(O)C2OCCCCC)C1O)OC1C(COCCCCC)OC(OC2C(COCCCCC)OC(OC3C(COCCCCC)OC(OC4C(COCCCCC)OC%92C(OCCCCC)C4O)C(OCCCCC)C3O)C(OCCCCC)C2O)C(OCCCCC)C1O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O%93)O%94.[*:7]%94%91.[*:3]%92.[*:5]%93 |$;;;;;;;;;;;;_R7;_R3;_R5$,RG:_R3={C%91CCCC.[*:1]%91 |$;;;;;_AP1$|},_R5={C%91CCCC.[*:1]%91 |$;;;;;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(O)C4OCCCCC)OC4C(OCCCCC)C(O)C(C(COCCCCC)O4)OC4C(OCCCCC)C(O)C(C(COCCCCC)O4)OC4C(OCCCCC)C(O)C%92C(COCCCCC)O4)COCCCCC)C(O)C3OCCCCC)COCCCCC)C(O)C2OCCCCC)COCCCCC)C(O)C1OCCCCC)COCCCCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -56524,13 +56524,13 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CCCCC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91CCCC.[*:1]%91 |$;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CCCCC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91CCCC.[*:1]%91 |$;;;;;_AP1$|
   RGROUP #7
-  fragment #0: CCCCCOC1C(OC(COCCCCC)C(OC2OC(COCCCCC)C(OC3OC(COCCCCC)C%91C(O)C3OCCCCC)C(O)C2OCCCCC)C1O)OC1C(COCCCCC)OC(OC2C(COCCCCC)OC(OC3C(COCCCCC)OC(OC4C(COCCCCC)OC%92C(OCCCCC)C4O)C(OCCCCC)C3O)C(OCCCCC)C2O)C(OCCCCC)C1O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(O)C4OCCCCC)OC4C(OCCCCC)C(O)C(C(COCCCCC)O4)OC4C(OCCCCC)C(O)C(C(COCCCCC)O4)OC4C(OCCCCC)C(O)C%92C(COCCCCC)O4)COCCCCC)C(O)C3OCCCCC)COCCCCC)C(O)C2OCCCCC)COCCCCC)C(O)C1OCCCCC)COCCCCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COC(=O)CCCCCCCCCCCCCCC)O |ha:0,1,2,3,4,5,60,72,73,74,75,93,hb:0,1,2,3,4,64,78,79,80,81,82,100|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CCCCCCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91(=O)CCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -56762,11 +56762,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CCCCCCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)O1)OC5CO)O)OC4CO)O)OC3CO)O)OC2COC(=O)CCC(=O)O)O |ha:0,1,2,3,4,5,67,83,84,85,86,94,hb:0,1,2,3,4,71,90,91,92,93,94,102|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -57001,11 +57001,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COC(=O)CCC(=O)OCC(O)C)O |ha:0,1,2,3,4,5,60,72,73,74,75,87,hb:0,1,2,3,4,64,78,79,80,81,82,94|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CC(O)COC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91(=O)CCC(=O)OCC(O)C.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -57225,11 +57225,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC(O)COC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCC(=O)OCC(O)C.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COCCCS(=O)(=O)O)O |ha:0,1,2,3,4,5,60,72,73,74,75,83,hb:0,1,2,3,4,64,78,79,80,81,82,90|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OS(=O)(=O)CCC%91.[*:1]%91 |$;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91CCS(=O)(=O)O.[*:1]%91 |$;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -57441,11 +57441,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OS(=O)(=O)CCC%91.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91CCS(=O)(=O)O.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC(OC1CO[Si](C)(C)C(C)(C)C)C(OC(=O)C)C2OC(=O)C)C(CO)O5)O)C(CO)O4)O)C(CO)O3)O |ha:0,1,52,53,54,55,56,57,65,66,70,71,hb:0,55,56,57,58,59,60,68,69,73,74,75|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C[Si]%91(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={[Si]%91(C)(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -57689,15 +57689,15 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: C[Si]%91(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)OC4CO)O)OC3CO)O)OC2COC(=O)CCC(=O)O)O |ha:0,1,2,3,4,5,50,61,62,63,64,72,hb:0,1,2,3,4,53,66,67,68,69,70,78|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -57886,11 +57886,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)OC4CO)O)OC3CO)O)OC2COP([O-])(=O)O)O.[Na+] |ha:0,1,2,3,4,5,50,61,62,63,64,69,hb:0,1,2,3,4,53,66,67,68,69,70,75|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={[O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -58074,11 +58074,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: [O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC(=O)C)C(C(OC(=O)C)C6OC(=O)C)OC6OC(COC(=O)C)C(C(OC(=O)C)C6OC(=O)C)OC6OC(COC(=O)C)C(C(OC(=O)C)C6OC(=O)C)OC(OC1COC(=O)C)C(OC(=O)C)C2OC(=O)C)C(OC(=O)C)C5OC(=O)C)COC(=O)C)C(OC(=O)C)C4OC(=O)C)COC(=O)C)C(OC(=O)C)C3OC(=O)C)COC(=O)C |ha:0,1,76,77,78,79,80,81,85,86,90,91,hb:0,79,80,81,82,83,84,88,89,93,94,95|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R7={CC(=O)OCC1OC%91C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC4OC(COC(C)=O)C(OC5OC(COC(C)=O)C%92C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C%92C(OC(=O)C)C4OC(=O)C)C(OC(=O)C)C3OC(=O)C)COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -58422,15 +58422,15 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #7
-  fragment #0: CC(=O)OCC1OC%91C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC4OC(COC(C)=O)C(OC5OC(COC(C)=O)C%92C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C%92C(OC(=O)C)C4OC(=O)C)C(OC(=O)C)C3OC(=O)C)COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC)C5OC)OC5OC(COC)C(C(OC)C5OC)OC5OC(COC)C(C(OC)C5OC)OC(OC1COC)C(OC)C2OC)COC)C(OC)C4OC)COC)C(OC)C3OC)COC |ha:0,1,50,51,52,53,54,55,57,58,60,61,hb:0,53,54,55,56,57,58,60,61,63,64,65|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COCC1OC%91C(OC)C(OC)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C(OC4OC(COC)C%92C(OC)C4OC)C(OC)C3OC)C(OC)C2OC)C(OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(COC)C(C(OC)C3OC)OC3OC(COC)C%92C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -58667,9 +58667,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COCC1OC%91C(OC)C(OC)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C(OC4OC(COC)C%92C(OC)C4OC)C(OC)C3OC)C(OC)C2OC)C(OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(COC)C(C(OC)C3OC)OC3OC(COC)C%92C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC(=O)C)C5OC(=O)C)OC5OC(COC(=O)C)C(C(OC(=O)C)C5OC(=O)C)OC5OC(COC(=O)C)C(C(OC(=O)C)C5OC(=O)C)OC(OC1COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C4OC(=O)C)COC(=O)C)C(OC(=O)C)C3OC(=O)C)COC(=O)C |ha:0,1,66,67,68,69,70,71,75,76,80,81,hb:0,69,70,71,72,73,74,78,79,83,84,85|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R7={CC(=O)OCC1OC%91C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC4OC(COC(C)=O)C%92C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C)C3OC(=O)C)OC3OC(COC(=O)C)C(C(OC(=O)C)C3OC(=O)C)OC3OC(COC(=O)C)C%92C(OC(=O)C)C3OC(=O)C)COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -58972,15 +58972,15 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #7
-  fragment #0: CC(=O)OCC1OC%91C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC4OC(COC(C)=O)C%92C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C)C3OC(=O)C)OC3OC(COC(=O)C)C(C(OC(=O)C)C3OC(=O)C)OC3OC(COC(=O)C)C%92C(OC(=O)C)C3OC(=O)C)COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(C(C(OC(=O)C)C6OC(=O)C)OC6OC(COC(=O)C)C(C(OC(=O)C)C6OC(=O)C)OC6OC(COC(=O)C)C(C(OC(=O)C)C6OC(=O)C)OC6OC(COC(=O)C)C(C(OC(=O)C)C6OC(=O)C)OC(OC1COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C5OC(=O)C)COC(=O)C)C(OC(=O)C)C4OC(=O)C)COC(=O)C)C(OC(=O)C)C3OC(=O)C)COC(=O)C |ha:0,1,91,92,93,94,95,96,100,101,105,106,hb:0,95,96,97,98,99,100,104,105,109,110,111|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R7={CC(=O)OCC1OC%91C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC4OC(COC(C)=O)C(OC5OC(COC(C)=O)C(OC6OC(COC(C)=O)C%92C(OC(C)=O)C6OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C%92C(OC(=O)C)C4OC(=O)C)COC(=O)C)C(OC(=O)C)C3OC(=O)C)COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -59365,15 +59365,15 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #7
-  fragment #0: CC(=O)OCC1OC%91C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC4OC(COC(C)=O)C(OC5OC(COC(C)=O)C(OC6OC(COC(C)=O)C%92C(OC(C)=O)C6OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C%92C(OC(=O)C)C4OC(=O)C)COC(=O)C)C(OC(=O)C)C3OC(=O)C)COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 [N+](C1CCCCC1)(C1CCCCC1)(C1CCCCC1)C1CCCCC1.C1(OP([O-])(=O)O)C(O)C(C(O)C(COP(=O)(O)O)O1)O.O.O.O.O |ha:25,26,31,32,33,34,35,36,37,38,43,44,hb:28,33,34,35,36,37,38,39,40,45,46,47|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={[O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|},_R3={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -59451,11 +59451,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
 C1(C(O)C(C(Oc2ccc([N+]([O-])=O)cc2)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O.O |ha:0,1,2,3,4,5,15,16,17,18,19,20,hb:0,1,2,3,4,15,16,17,18,19,20,21|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -59559,11 +59559,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 c12OC(C=C(C)c1ccc(OC1C(O)C(C(O)C(CO)O1)O)c2)=O.O |ha:10,11,12,13,14,15,16,17,18,19,20,21,hb:11,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CC1=CC(=O)Oc2cc%91ccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c12OC(C=C(C)c1ccc%91c2)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -59640,9 +59640,9 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1=CC(=O)Oc2cc%91ccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c12OC(C=C(C)c1ccc%91c2)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 C12([H])C(O)C(C(O)OC1([H])COC(c1ccc(C)cc1)O2)O |ha:0,2,3,4,5,6,7,8,10,11,20,21,hb:1,2,3,4,5,6,7,8,10,11,22,23|
-decomposed molecule: OC1C(O)C%91(O%92)C%93(CO%94)OC1O.[*:14]%93.[*:13]%91.[*:6]%94%92 |$;;;;;;;;;;;;_R14;_R13;_R6$,RG:_R6={Cc1ccc(C%91%92)cc1.[*:1]%91.[*:2]%92 |$;;;;;;;;_AP1;_AP2$|},_R13={[H]%91.[*:1]%91 |$;_AP1$|},_R14={[H]%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1%91(C(O)C(C(O)OC%921CO%93)O)O%94.[*:14]%92.[*:13]%91.[*:6]%94%93 |$;;;;;;;;;;;;_R14;_R13;_R6$,RG:_R6={C%91%92c1ccc(C)cc1.[*:1]%91.[*:2]%92 |$;;;;;;;;_AP1;_AP2$|},_R13={[H]%91.[*:1]%91 |$;_AP1$|},_R14={[H]%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -59735,13 +59735,13 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #6
-  fragment #0: Cc1ccc(C%91%92)cc1.[*:1]%91.[*:2]%92 |$;;;;;;;;_AP1;_AP2$|
+  fragment #0: C%91%92c1ccc(C)cc1.[*:1]%91.[*:2]%92 |$;;;;;;;;_AP1;_AP2$|
   RGROUP #13
   fragment #0: [H]%91.[*:1]%91 |$;_AP1$|
   RGROUP #14
   fragment #0: [H]%91.[*:1]%91 |$;_AP1$|
 [14CH]1(OP([O-])([O-])=O)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[Na+].[Na+] |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: [14CH]1(O%91)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -59802,9 +59802,9 @@ $END MOL
 
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
 C1(OCc2ccccc2)C(O)C(C(O)C(CO)O1)O |ha:0,1,9,10,11,12,13,14,15,16,17,18,hb:0,9,10,11,12,13,14,15,16,17,18,19|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -59872,7 +59872,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
 C1(OC(=O)C)C(OC(=O)C)C(OC(Oc2ccc([N+]([O-])=O)cc2Cl)C1OC(=O)C)COC(=O)C |ha:0,1,5,6,10,11,12,13,24,25,29,30,hb:0,4,5,9,10,11,12,24,25,26,30,31|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91c(Cl)c1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%91.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1Cl.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -60009,17 +60009,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91c(Cl)c1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1Cl.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(OC2OC(C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C(OC(COC(=O)C)C1OC(=O)C)OC(=O)C |ha:0,1,25,26,30,31,32,33,34,38,39,43,hb:0,25,26,30,31,32,33,34,38,39,40,44|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -60181,17 +60181,17 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C12([H])OC(OCC1([H])OC(C(OC(=O)c1ccccc1)C2O)OC)c1ccccc1 |ha:0,2,4,5,6,8,9,10,11,20,21,22,hb:1,4,5,6,8,9,10,11,21,22,23,24|
-decomposed molecule: OC1C(O%91)C(O%92)OC%93(CO%94)C%951O%96.[*:14]%93.[*:13]%95.[*:5]%91.[*:1]%92.[*:6]%94%96 |$;;;;;;;;;;;;_R14;_R13;_R5;_R1;_R6$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R5={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|},_R13={[H]%91.[*:1]%91 |$;_AP1$|},_R14={[H]%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1%91(O%92)C(O)C(C(O%93)OC%941CO%95)O%96.[*:14]%94.[*:13]%91.[*:6]%92%95.[*:1]%93.[*:5]%96 |$;;;;;;;;;;;;_R14;_R13;_R6;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|},_R13={[H]%91.[*:1]%91 |$;_AP1$|},_R14={[H]%91.[*:1]%91 |$;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -60323,7 +60323,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #6
   fragment #0: C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|
   RGROUP #13
@@ -60331,7 +60331,7 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #14
   fragment #0: [H]%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(OC(Oc2ccc([N+]([O-])=O)cc2)C1O)CO)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,16,17,18,19,20,hb:0,1,2,3,4,5,16,17,18,19,20,21|
-decomposed molecule: OCC1OC(O%91)C(O)C(O%92)C1O.[*:4]%92.[*:1]%91 |$;;;;;;;;;;;;_R4;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R4={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(OC(O%91)C1O)CO)O%92.[*:4]%92.[*:1]%91 |$;;;;;;;;;;;;_R4;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R4={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -60435,11 +60435,11 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OC2OC(C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C(OC(Oc2ccc([N+]([O-])=O)cc2)C1OC(=O)C)COC(=O)C |ha:0,1,25,26,30,31,32,33,43,44,48,49,hb:0,25,26,30,31,32,33,44,45,46,50,51|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%91.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 decomposed molecule: $MDL  REV  1 0100000000
 $MOL
 $HDR
@@ -60615,133 +60615,133 @@ $END MOL
 
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 scaffold: C1(CO)OC(C(O)C(O)C1O)O
 full scaffold: C1%81(C%82%83O%84%85)OC%86(C(O%87%88%89)C(O%90%91)C%921O%93%94%95)O%96%97%98.[*:1]%96.[*:2]%93.[*:3]%84.[*:4]%90.[*:5]%87.[*:6]%94%85.[*:7]%95%97.[*:8]%82.[*:9]%83.[*:10]%91%88.[*:11]%89%98.[*:12]%86.[*:13]%92.[*:14]%81 |$;;;;;;;;;;;;_R1;_R2;_R3;_R4;_R5;_R6;_R7;_R8;_R9;_R10;_R11;_R12;_R13;_R14$|
 C1(Oc2ccccc2)OC(C(O)C(O)C1O)CO |ha:0,1,8,9,10,11,12,13,14,15,16,17,hb:0,8,9,10,11,12,13,14,15,16,17,18|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)OC(C(O)C(O)C1O)CO.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c1%91ccccc1.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1%91ccccc1.[*:1]%91 |$;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OC(C(O)CO)C(O)C(O)CO |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC(CO)C(O)C%91C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC(CO)C(O)C%91C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C(O)CO)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(COC1(O)CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:11,12,13,14,15,16,17,18,19,20,21,22,hb:12,13,14,15,16,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC1(O)OCC(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91C(O)C(COC1(O)CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1(O)OCC(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(COC1(O)CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(COC(=O)C)(OC(C(OC(=O)C)C1OC(=O)C)COC(=O)C)OC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C |ha:23,24,25,26,27,28,32,33,37,38,42,43,hb:24,25,26,27,28,32,33,37,38,39,43,44|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC(=O)OC1C(OC(C)=O)C%91(COC(C)=O)OC1COC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COC(=O)C)OC(C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)OC1C(OC(C)=O)C%91(COC(C)=O)OC1COC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)C)OC(C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:11,12,13,14,15,16,17,18,19,20,21,22,hb:12,13,14,15,16,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO)OC1C(O)C(C(O)C(CO)O1)O |ha:22,23,24,25,26,27,28,29,30,31,32,33,hb:24,25,26,27,28,29,30,31,32,33,34,35|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C(O)C(OC(CO)C1O)OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(O)OC2CO)O)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O |ha:11,12,13,14,15,16,17,18,19,20,32,33,hb:12,13,14,15,16,17,18,19,20,33,34,35|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(COC3C(O)C(C(O)C(CO)O3)O)O2)O)O1)O |ha:11,12,13,14,15,16,17,18,19,20,43,44,hb:12,13,14,15,16,17,18,19,20,45,46,47|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C12C(O)C(C(OC)OC1COC(c1ccccc1)O2)O |ha:0,1,2,3,4,5,7,8,9,10,18,19,hb:0,1,2,3,4,6,7,8,9,10,20,21|
-decomposed molecule: OC1C(O%91)OC(CO%92)C(O%93)C1O.[*:1]%91.[*:6]%93%92 |$;;;;;;;;;;;;_R1;_R6$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:6]%93%92.[*:1]%91 |$;;;;;;;;;;;;_R6;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #6
   fragment #0: C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|
 C12OC(OCC1OC(C(O)C2O)O)C |ha:0,1,3,4,5,6,7,8,9,10,11,12,hb:0,3,4,5,6,7,8,9,10,11,12,13|
-decomposed molecule: OC1C(O)C(O%91)C(CO%92)OC1O.[*:6]%91%92 |$;;;;;;;;;;;;_R6$,RG:_R6={CC%91%92.[*:1]%91.[*:2]%92 |$;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)OC1CO%92)O.[*:6]%91%92 |$;;;;;;;;;;;;_R6$,RG:_R6={C%91%92C.[*:1]%91.[*:2]%92 |$;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #6
-  fragment #0: CC%91%92.[*:1]%91.[*:2]%92 |$;;_AP1;_AP2$|
+  fragment #0: C%91%92C.[*:1]%91.[*:2]%92 |$;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(C(C(O)C6O)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC(C(O)C1O)OC2CO)CO)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO |ha:0,1,58,59,60,61,62,63,64,65,66,67,hb:0,62,63,64,65,66,67,68,69,70,71,72|
-decomposed molecule: OCC1OC(O%91)C(O)C(O)C1O%92.[*:7]%92%91 |$;;;;;;;;;;;;_R7$,RG:_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O%92)OC1CO)O.[*:7]%91%92 |$;;;;;;;;;;;;_R7$,RG:_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(O)C4O)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)CO)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(O)C4O)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)CO)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(OC2OC(C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(COC(=O)C)OC(OC(=O)C)C(OC(=O)C)C1OC(=O)C |ha:0,1,25,26,27,31,32,33,37,38,42,43,hb:0,25,26,27,31,32,33,37,38,42,43,44|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R2={CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:2]%91.[*:3]%92.[*:4]%95.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #2
-  fragment #0: CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)COC(=O)c1ccccc1 |ha:0,1,10,11,20,21,22,23,32,33,42,43,hb:0,10,11,21,22,23,24,34,35,36,46,47|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R2={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%91.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R2={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC)C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC(OC1COC)C(OC)C2OC)C(OC)C5OC)COC)C(OC)C4OC)COC)C(OC)C3OC)COC |ha:0,1,58,59,60,61,62,63,65,66,68,69,hb:0,61,62,63,64,65,66,68,69,71,72,73|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COCC1OC(OC2C(OC)C(OC)C(OC2COC)OC2C(OC)C(OC)C(OC3C(OC)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC)C1OC1OC(COC)C(OC2OC(COC)C%92C(OC)C2OC)C(OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
@@ -60750,23 +60750,23 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COCC1OC(OC2C(OC)C(OC)C(OC2COC)OC2C(OC)C(OC)C(OC3C(OC)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC)C1OC1OC(COC)C(OC2OC(COC)C%92C(OC)C2OC)C(OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6C(OC)C(O)C(C(COC)O6)OC6C(OC)C(O)C(C(COC)O6)OC6C(OC)C(O)C(C(COC)O6)OC(C(OC)C1O)OC2COC)C(O)C5OC)COC)C(O)C4OC)COC)C(O)C3OC)COC |ha:0,1,55,56,57,58,60,61,62,63,64,65,hb:0,58,59,60,62,63,64,65,66,67,68,69|
-decomposed molecule: OC1C(O%91)C(O%92)OC(CO%93)C1O%94.[*:5]%91.[*:3]%93.[*:7]%94%92 |$;;;;;;;;;;;;_R5;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COCC1OC%91C(OC)C(O)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C(OC4OC(COC)C(OC5OC(COC)C%92C(O)C5OC)C(O)C4OC)C(O)C3OC)C(O)C2OC)C(O)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O%92)OC1CO%93)O%94.[*:7]%91%92.[*:3]%93.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C%92C(COC)O4)C(O)C3OC)COC)C(O)C2OC)COC)C(O)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COCC1OC%91C(OC)C(O)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C(OC4OC(COC)C(OC5OC(COC)C%92C(O)C5OC)C(O)C4OC)C(O)C3OC)C(O)C2OC)C(O)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C(C(COC)O4)OC4C(OC)C(O)C%92C(COC)O4)C(O)C3OC)COC)C(O)C2OC)COC)C(O)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 c1([o+]c2c(c(cc(O)c2)OC2C(O)C(C(O)C(CO)O2)O)cc1OC1C(O)C(C(O)C(CO)O1)O)-c1cc(c(O)c(OC)c1)OC.[Cl-] |ha:23,24,25,26,27,28,29,30,31,32,33,34,hb:26,27,28,29,30,31,32,33,34,35,36,37|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2cc%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c1([o+]c2c(c(cc(O)c2)OC2C(O)C(C(O)C(CO)O2)O)cc%911)-c1cc(c(O)c(OC)c1)OC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2cc%911.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: c1([o+]c2c(c(cc(O)c2)OC2C(O)C(C(O)C(CO)O2)O)cc%911)-c1cc(c(O)c(OC)c1)OC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(OCc2ccccc2)C(OCc2ccccc2)C(OC(COCc2ccccc2)C1OCc1ccccc1)O |ha:0,1,9,10,18,19,20,21,22,30,31,39,hb:0,9,10,19,20,21,22,23,32,33,34,43|
-decomposed molecule: OC1OC(CO%91)C(O%92)C(O%93)C1O%94.[*:5]%94.[*:4]%93.[*:3]%91.[*:2]%92 |$;;;;;;;;;;;;_R5;_R4;_R3;_R2$,RG:_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O.[*:2]%94.[*:3]%93.[*:4]%91.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R5$,RG:_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #2
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
@@ -60777,973 +60777,973 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
 C1(C(O)C(C(Oc2ccc([N+]([O-])=O)cc2)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,15,16,17,18,19,20,hb:0,1,2,3,4,15,16,17,18,19,20,21|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CC(C(COP([O-])(=O)OP([O-])(=O)OC2C(O)C(C(O)C(CO)O2)O)O1)O)N1C=C(C(=O)NC1=O)C.[Na+].[Na+] |ha:13,14,15,16,17,18,19,20,21,22,23,24,hb:13,14,15,16,17,18,19,20,21,22,23,24|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CC1=CN(C2CC(O)C(COP([O-])(=O)OP%91([O-])=O)O2)C(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1(CC(C(COP([O-])(=O)OP%91([O-])=O)O1)O)N1C=C(C(=O)NC1=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1=CN(C2CC(O)C(COP([O-])(=O)OP%91([O-])=O)O2)C(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(CC(C(COP([O-])(=O)OP%91([O-])=O)O1)O)N1C=C(C(=O)NC1=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(COC(=O)C(C)C)(OC(C(OC(=O)C(C)C)C1OC(=O)C(C)C)COC(=O)C)OC1OC(C(OC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C)COC(=O)C |ha:29,30,31,32,33,34,40,41,47,48,54,55,hb:30,31,32,33,34,40,41,47,48,49,55,56|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC(=O)OCC1OC%91(COC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|},_R5={CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COC(=O)C(C)C)OC(C(OC(=O)C(C)C)C1OC(=O)C(C)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|},_R5={C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)OCC1OC%91(COC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)C(C)C)OC(C(OC(=O)C(C)C)C1OC(=O)C(C)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|
 C1(C(O)OC(CO)C(O)C1O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(CO)OC(O)C(O%91)C1O.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)OC(CO)C(O)C1O)O%91.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OCCCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,18,19,20,21,22,23,hb:0,1,2,3,4,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)CO)OC(C(O)C(O)C1O)O |ha:0,1,2,5,6,7,8,9,10,11,12,13,hb:0,1,4,5,6,7,8,9,10,11,12,13|
-decomposed molecule: OC%91C1OC(O)C(O)C(O)C1O.[*:8]%91 |$;;;;;;;;;;;;_R8$,RG:_R8={OC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: C1(C%91O)OC(C(O)C(O)C1O)O.[*:8]%91 |$;;;;;;;;;;;;_R8$,RG:_R8={C%91O.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #8
-  fragment #0: OC%91.[*:1]%91 |$;;_AP1$|
+  fragment #0: C%91O.[*:1]%91 |$;;_AP1$|
 C1(COC(=O)c2ccccc2)(OC(C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)COC(=O)c1ccccc1)OC1OC(C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)COC(=O)c1ccccc1 |ha:43,44,45,46,47,48,57,58,67,68,77,78,hb:48,49,50,51,52,62,63,73,74,75,85,86|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={O=C(OC1C(OC(=O)c2ccccc2)C%91(COC(=O)c2ccccc2)OC1COC(=O)c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COC(=O)c2ccccc2)OC(C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)COC(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R3={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: O=C(OC1C(OC(=O)c2ccccc2)C%91(COC(=O)c2ccccc2)OC1COC(=O)c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)c2ccccc2)OC(C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)COC(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
 C1(COC(=O)C)(OC(C(OC(=O)C)C1OC(=O)C)COC(=O)C)OC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C |ha:23,24,25,26,27,28,32,33,37,38,42,43,hb:24,25,26,27,28,32,33,37,38,39,43,44|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC(=O)OC1C(OC(C)=O)C%91(COC(C)=O)OC1COC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COC(=O)C)OC(C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)OC1C(OC(C)=O)C%91(COC(C)=O)OC1COC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)C)OC(C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(OS(=O)(=O)c2ccc(C)cc2)C(OS(=O)(=O)c2ccc(C)cc2)C(OC2COC(c3ccccc3)OC12)OC |ha:0,1,12,13,24,25,26,27,28,36,37,38,hb:0,12,13,25,26,27,28,29,39,40,41,42|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:1]%94.[*:6]%92%93 |$_R5;;;;;;;;;;;;;_R4;_R1;_R6$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R4={Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:6]%94%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R6;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R4={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #6
   fragment #0: C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|
 C1(COCCC#N)(OC(C(OCCC#N)C1OCCC#N)COCCC#N)OC1OC(C(OCCC#N)C(OCCC#N)C1OCCC#N)COCCC#N |ha:27,28,29,30,31,32,37,38,43,44,49,50,hb:28,29,30,31,32,37,38,43,44,45,50,51|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={N#CCCOC1C(OCCC#N)C%91(COCCC#N)OC1COCCC#N.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={N#CCC%91.[*:1]%91 |$;;;;_AP1$|},_R3={N#CCC%91.[*:1]%91 |$;;;;_AP1$|},_R4={N#CCC%91.[*:1]%91 |$;;;;_AP1$|},_R5={N#CCC%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COCCC#N)OC(C(OCCC#N)C1OCCC#N)COCCC#N.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91CC#N.[*:1]%91 |$;;;;_AP1$|},_R3={C%91CC#N.[*:1]%91 |$;;;;_AP1$|},_R4={C%91CC#N.[*:1]%91 |$;;;;_AP1$|},_R5={C%91CC#N.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: N#CCCOC1C(OCCC#N)C%91(COCCC#N)OC1COCCC#N.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COCCC#N)OC(C(OCCC#N)C1OCCC#N)COCCC#N.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: N#CCC%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91CC#N.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: N#CCC%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91CC#N.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: N#CCC%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91CC#N.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: N#CCC%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91CC#N.[*:1]%91 |$;;;;_AP1$|
 C1(COCC(O)C)(OC(C(OCC(O)C)C1OCC(O)C)COCC(O)C)OC1OC(C(OCC(O)C)C(OCC(O)C)C1OCC(O)C)COCC(O)C |ha:27,28,29,30,31,32,37,38,43,44,49,50,hb:28,29,30,31,32,37,38,43,44,45,50,51|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC(O)COC1C(OCC(C)O)C%91(COCC(C)O)OC1COCC(C)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={CC(O)C%91.[*:1]%91 |$;;;;_AP1$|},_R3={CC(O)C%91.[*:1]%91 |$;;;;_AP1$|},_R4={CC(O)C%91.[*:1]%91 |$;;;;_AP1$|},_R5={CC(O)C%91.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COCC(O)C)OC(C(OCC(O)C)C1OCC(O)C)COCC(O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91C(O)C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91C(O)C.[*:1]%91 |$;;;;_AP1$|},_R4={C%91C(O)C.[*:1]%91 |$;;;;_AP1$|},_R5={C%91C(O)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(O)COC1C(OCC(C)O)C%91(COCC(C)O)OC1COCC(C)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COCC(O)C)OC(C(OCC(O)C)C1OCC(O)C)COCC(O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC(O)C%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91C(O)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(O)C%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91C(O)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC(O)C%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91C(O)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(O)C%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91C(O)C.[*:1]%91 |$;;;;_AP1$|
 C1(OC(=O)C)C(OC(=O)C)C(OC(C(=O)OC)C1OC(=O)C)OC(=O)C |ha:0,1,5,6,10,11,12,13,15,17,18,22,hb:0,4,5,9,10,11,12,14,16,17,18,22|
-decomposed molecule: [*:8]=C(O%91)C1OC(O%92)C(O%93)C(O%94)C1O%95.[*:5]%93.[*:4]%94.[*:3]%91.[*:2]%95.[*:1]%92 |$_R8;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(C%93O%94)C1O%95)O%96.[*:8]=%93.[*:2]%95.[*:3]%94.[*:4]%91.[*:1]%96.[*:5]%92 |$;;;;;;;;;;;;_R8;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #8
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(OC(CO)C1O)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1OC(CO)C(O)C(O%91)C1O.[*:4]%91 |$;;;;;;;;;;;;_R4$,RG:_R4={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(OC(CO)C1O)O)O%91.[*:4]%91 |$;;;;;;;;;;;;_R4$,RG:_R4={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #4
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)O1)O)OC1C(O)C(C(O)C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)O1)O |ha:0,1,2,3,4,5,6,7,8,32,33,34,hb:0,1,2,3,4,5,6,7,31,32,33,34|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={CCCCCCCCCCCCCCCCCCCCCC(=O)OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={CCCCCCCCCCCCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO%91)O1)O)O%92.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91C(O)C(C(O)C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)CCCCCCCCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCCCCCCCCCC(=O)OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC(=O)CCCCCCCCCCCCCCCCCCCCC)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CCCCCCCCCCCCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCCCCCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(O)OC2CO)O)OC1CO)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OCCSCCC(=O)OC)OC2CO)O)OC1CO)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O |ha:0,1,2,3,4,5,26,27,28,29,30,31,hb:0,1,2,3,4,26,27,28,29,30,31,32|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={COC(=O)CCSCCOC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OCCSCCC(=O)OC)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: COC(=O)CCSCCOC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OCCSCCC(=O)OC)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(CO[Si](C)(C)C)(OC(C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C)OC1OC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C |ha:27,28,29,30,31,32,37,38,43,44,49,50,hb:28,29,30,31,32,37,38,43,44,45,50,51|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C[Si](C)(C)OC1C(O[Si](C)(C)C)C%91(CO[Si](C)(C)C)OC1CO[Si](C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|},_R3={C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|},_R4={C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|},_R5={C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(CO[Si](C)(C)C)OC(C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={[Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|},_R3={[Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|},_R4={[Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|},_R5={[Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: C[Si](C)(C)OC1C(O[Si](C)(C)C)C%91(CO[Si](C)(C)C)OC1CO[Si](C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO[Si](C)(C)C)OC(C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|
 C1(C(O)C(C(OCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,16,17,18,19,20,21,hb:0,1,2,3,4,15,16,17,18,19,20,21|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCCCC.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCCCC.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C(OCC1OC(C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)OCc1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |ha:1,2,3,4,5,6,7,15,16,24,25,33,hb:1,2,3,4,5,6,15,16,25,26,27,36|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={c1ccccc1C%91(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: O%91CC1OC(C(O%92)C(O%93)C1O%94)O%95.[*:2]%94.[*:3]%91.[*:4]%93.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91(c1ccccc1)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #2
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: c1ccccc1C%91(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(c1ccccc1)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #4
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
 C1(C(O)C(C(O)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)OC(CO)C(O%91)C1O.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)OC1CO)O)O%91.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OC)C(O)C(OC(CO)C1O)O |ha:0,1,3,4,5,6,7,8,9,10,11,12,hb:0,2,3,4,5,6,7,8,9,10,11,12|
-decomposed molecule: OC1OC(CO)C(O)C(O%91)C1O.[*:4]%91 |$;;;;;;;;;;;;_R4$,RG:_R4={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(OC(CO)C1O)O.[*:4]%91 |$;;;;;;;;;;;;_R4$,RG:_R4={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #4
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 C1(OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C)OC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C |ha:0,1,2,3,4,8,9,13,14,18,19,23,hb:0,1,2,3,7,8,12,13,14,18,19,23|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(OC(C(O%91)C(O%92)C1O%93)CO%94)O%95.[*:2]%91.[*:3]%94.[*:4]%92.[*:1]%95.[*:5]%93 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(CO)OC(C(O)C(O)C1O)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OCC1OC(O)C(O)C(O)C1O
+decomposed molecule: C1(CO)OC(C(O)C(O)C1O)O
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
 C1(OC(=O)C)C(OC(=O)C)C(OC(COC(=O)C)C1OC(=O)C)OC(=O)C |ha:0,1,5,6,10,11,12,13,14,18,19,23,hb:0,4,5,9,10,11,12,13,17,18,19,23|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(CO)C(O)C(C(O)C(OC)O1)O |ha:0,1,2,3,4,5,6,7,8,9,11,12,hb:0,1,2,3,4,5,6,7,8,10,11,12|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1(CO)C(O)C(C(O)C(O%91)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 C1(Oc2ccc([N+]([O-])=O)cc2)OC(C(O)C(O)C1O)CO |ha:0,1,11,12,13,14,15,16,17,18,19,20,hb:0,11,12,13,14,15,16,17,18,19,20,21|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)OC(C(O)C(O)C1O)CO.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
 C1(OC(=O)C)C(OC(=O)C)C(OC(Oc2ccccc2)C1OC(=O)C)COC(=O)C |ha:0,1,5,6,10,11,12,13,20,21,25,26,hb:0,4,5,9,10,11,12,20,21,22,26,27|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%91.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={c1%91ccccc1.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: c1ccccc%911.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: c1%91ccccc1.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(OP([O-])([O-])=O)C(O)C(C(O)C(CO)O1)O.[Na+].[Na+] |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(O)OC4CO)O)OC3CO)O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,39,40,41,42,43,44,hb:0,1,2,3,4,41,42,43,44,45,46,47|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C%91C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)OC3CO)O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C%91C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)OC3CO)O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O |ha:11,12,13,14,15,16,17,18,19,20,32,33,hb:12,13,14,15,16,17,18,19,20,33,34,35|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C(=O)O)O1)O)C(=O)O)C)(C)C(=O)O |ha:31,32,33,34,35,36,37,38,39,40,53,55,hb:36,37,38,39,40,41,42,43,44,45,59,61|
-decomposed molecule: OC1C(OC(O%91)C(O%92)C1O)C%93O.[*:8]=%93.[*:5]%92.[*:1]%91 |$;;;;;;;;;;;;_R8;_R5;_R1$,RG:_R1={CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={OC1C(O)C%91OC(C1O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93O.[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: OC1C(O)C%91OC(C1O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #8
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OCC1OC(C(O)C(O)C1O)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1OC(C%91)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1OC(C%91)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 P([O-])(=O)(O)OCC1OC(C(O)C(O)C1O)O.[Na+] |ha:4,5,6,7,8,9,10,11,12,13,14,15,hb:4,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: OC1OC(CO%91)C(O)C(O)C1O.[*:3]%91 |$;;;;;;;;;;;;_R3$,RG:_R3={[O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91CC1OC(C(O)C(O)C1O)O.[*:3]%91 |$;;;;;;;;;;;;_R3$,RG:_R3={P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: [O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|
 C1(C(O)C(C(OCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,14,15,16,17,18,19,hb:0,1,2,3,4,13,14,15,16,17,18,19|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(Oc4ccc([N+]([O-])=O)cc4)OC3CO)O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,37,38,39,40,41,42,hb:0,1,2,3,4,39,40,41,42,43,44,45|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OC2C(O)C(C(Oc3ccc([N+]([O-])=O)cc3)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(Oc3ccc([N+]([O-])=O)cc3)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(Oc4ccc([N+]([O-])=O)cc4)OC3CO)O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,37,38,39,40,41,42,hb:0,1,2,3,4,39,40,41,42,43,44,45|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OC2C(O)C(C(Oc3ccc([N+]([O-])=O)cc3)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(Oc3ccc([N+]([O-])=O)cc3)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(Oc3ccc([N+]([O-])=O)cc3)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,26,27,28,29,30,31,hb:0,1,2,3,4,27,28,29,30,31,32,33|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc(cc1)OC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(Oc2ccc([N+]([O-])=O)cc2)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc(cc1)OC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(Oc2ccc([N+]([O-])=O)cc2)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(Oc5ccc([N+]([O-])=O)cc5)OC4CO)O)OC3CO)O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,48,49,50,51,52,53,hb:0,1,2,3,4,51,52,53,54,55,56,57|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C%91C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(Oc4ccc([N+]([O-])=O)cc4)OC3CO)O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C%91C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(Oc4ccc([N+]([O-])=O)cc4)OC3CO)O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC(=O)CCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,19,20,21,22,23,24,hb:0,1,2,3,4,18,19,20,21,22,23,24|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91(=O)CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 c12ccc(Br)cc1ccc(OC1C(O)C(C(O)C(CO)O1)O)c2 |ha:10,11,12,13,14,15,16,17,18,19,20,21,hb:11,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={Brc1cc2ccc%91cc2cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c12ccc(Br)cc1ccc%91c2.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: Brc1cc2ccc%91cc2cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c12ccc(Br)cc1ccc%91c2.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 c12ccccc1ccc(OC1C(O)C(C(O)C(CO)O1)O)c2 |ha:9,10,11,12,13,14,15,16,17,18,19,20,hb:10,11,12,13,14,15,16,17,18,19,20,21|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c1c%91ccc2ccccc21.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c12ccccc1ccc%91c2.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: c1c%91ccc2ccccc21.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c12ccccc1ccc%91c2.[*:1]%91 |$;;;;;;;;;;_AP1$|
 C1(C(O)OC(CO)C(O)C1O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(CO)OC(O)C(O%91)C1O.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)OC(CO)C(O)C1O)O%91.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 c12OC(C=C(C)c1ccc(OC1C(O)C(C(O)C(CO)O1)O)c2)=O |ha:10,11,12,13,14,15,16,17,18,19,20,21,hb:11,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CC1=CC(=O)Oc2cc%91ccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c12OC(C=C(C)c1ccc%91c2)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1=CC(=O)Oc2cc%91ccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c12OC(C=C(C)c1ccc%91c2)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5COCC(O)C)OC5C(O)C(O)C(OC5COCC(O)C)OC5C(O)C(O)C(OC5COCC(O)C)OC5C(O)C(O)C(OC5COCC(O)C)O1)O)OC4COCC(O)C)O)OC3COCC(O)C)O)OC2COCC(O)C)O |ha:0,1,2,3,4,5,76,96,97,98,99,104,hb:0,1,2,3,4,80,102,103,104,105,106,111|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CC(O)C%91.[*:1]%91 |$;;;;_AP1$|},_R7={CC(O)COCC1OC(OC2C(COCC(C)O)OC(OC3C(COCC(C)O)OC(OC4C(COCC(C)O)OC(OC5C(COCC(C)O)OC(OC6C(COCC(C)O)OC%91C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C%921.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91C(O)C.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COCC(O)C)O4)OC4C(O)C(O)C(C(COCC(O)C)O4)OC4C(O)C(O)C%92C(COCC(O)C)O4)C(COCC(O)C)O3)O)C(COCC(O)C)O2)O)C(COCC(O)C)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC(O)C%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91C(O)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: CC(O)COCC1OC(OC2C(COCC(C)O)OC(OC3C(COCC(C)O)OC(OC4C(COCC(C)O)OC(OC5C(COCC(C)O)OC(OC6C(COCC(C)O)OC%91C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C%921.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COCC(O)C)O4)OC4C(O)C(O)C(C(COCC(O)C)O4)OC4C(O)C(O)C%92C(COCC(O)C)O4)C(COCC(O)C)O3)O)C(COCC(O)C)O2)O)C(COCC(O)C)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(COP(=O)(O)O)C(O)C(C(O)C(OP(=O)(O)O)O1)O.C1CCCCC1N.C1CCCCC1N.C1CCCCC1N.C1CCCCC1N |ha:0,1,2,7,8,9,10,11,12,13,18,19,hb:0,1,6,7,8,9,10,11,12,17,18,19|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(CO%91)C(O)C(C(O)C(O%92)O1)O.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|},_R3={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
 [14C]1([14CH2]O)([14CH](O)[14CH]([14CH]([14CH2]O)O1)O)O[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O |ha:11,12,13,14,15,16,17,18,19,20,21,22,hb:12,13,14,15,16,17,18,19,20,21,22,23|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={O[14CH]1[14CH](O)[14CH]([14CH2]O)O[14C]%911[14CH2]O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[14C]1%91([14CH2]O)[14CH](O)[14CH]([14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: O[14CH]1[14CH](O)[14CH]([14CH2]O)O[14C]%911[14CH2]O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: [14C]1%91([14CH2]O)[14CH](O)[14CH]([14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(Oc2ccc([N+]([O-])=O)cc2)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,15,16,17,18,19,20,hb:0,1,2,3,4,15,16,17,18,19,20,21|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OCCCCCCCC)C(O)C(C(O)C(CO)O1)O |ha:0,1,10,11,12,13,14,15,16,17,18,19,hb:0,9,10,11,12,13,14,15,16,17,18,19|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|
 C12=C(C(C)COC(=O)C)CC(O)C1(C)C=C1C(COC)CCC1([H])C(C)C(O)C2OC1OC(C(O)C(OC(=O)C)C1O)COC(C)(C)C=C |ha:29,30,31,32,33,34,35,36,40,41,42,43,hb:32,33,34,35,36,37,38,42,43,44,45,46|
-decomposed molecule: OC1C(CO%91)OC(O%92)C(O)C1O%93.[*:4]%93.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R4;_R3;_R1$,RG:_R1={CC(=O)OCC(C)C1CC(O)C2(C)C=C3C(CCC3COC)C(C)C(O)C%91C2=1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={CC%91(C)C=C.[*:1]%91 |$;;;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O%92)C1O)CO%93.[*:3]%93.[*:4]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R4;_R1$,RG:_R1={C12=C(C(C)COC(=O)C)CC(O)C1(C)C=C1C(COC)CCC1([H])C(C)C(O)C%912.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(C)(C)C=C.[*:1]%91 |$;;;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)OCC(C)C1CC(O)C2(C)C=C3C(CCC3COC)C(C)C(O)C%91C2=1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C12=C(C(C)COC(=O)C)CC(O)C1(C)C=C1C(COC)CCC1([H])C(C)C(O)C%912.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91(C)C=C.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(C)(C)C=C.[*:1]%91 |$;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(O[Si](C)(C)C)C(O)C(C(O)C(CO)O1)O |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|
 C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C([O-])=O)O1)O)C([O-])=O)C)(C)C([O-])=O.[Na+].[Na+].[Na+] |ha:31,32,33,34,35,36,37,38,39,40,53,54,hb:36,37,38,39,40,41,42,43,44,45,59,60|
-decomposed molecule: [O-]C%91C1OC(O%92)C(O%93)C(O)C1O.[*:8]=%91.[*:5]%93.[*:1]%92 |$;;;;;;;;;;;;_R8;_R5;_R1$,RG:_R1={CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C([O-])=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={[O-]C(=O)C1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93[O-].[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C([O-])=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C([O-])=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C([O-])=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: [O-]C(=O)C1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #8
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(C(O)C(OCC2OC(C(O)C(O)C2O)O)O1)O)COC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,19,20,21,22,hb:0,1,2,3,4,5,6,19,20,21,22,23|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1OC(C%91)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(O%91)O1)O)CO%92.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1OC(C%91)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O.O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)OC(CO)C(O%91)C1O.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)OC1CO)O)O%91.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.O.O.O.O.O |ha:11,12,13,14,15,16,17,18,19,20,32,33,hb:12,13,14,15,16,17,18,19,20,33,34,35|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(COC3C(O)C(C(O)C(CO)O3)O)O2)O)O1)O.O.O.O.O |ha:11,12,13,14,15,16,17,18,19,20,43,44,hb:12,13,14,15,16,17,18,19,20,45,46,47|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O.O.O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C12(CO)C(O)CC3(C)C4(C)CCC5C(C)(CO)C(CCC5(C)C4CC=C3C1CC(C(OC(=O)C(C)=CC)C2OC(=O)C)(C)C)OC1OC(C(OC2C(O)C(C(O)C(CO)O2)O)C(O)C1OC1C(O)C(C(O)C(CO)O1)O)C(=O)O |ha:44,45,46,47,48,49,61,62,63,64,76,78,hb:49,50,51,52,53,66,67,68,69,70,83,85|
-decomposed molecule: OC1C(O%91)C(O%92)OC(C1O%93)C%94O.[*:8]=%94.[*:5]%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R8;_R5;_R2;_R1$,RG:_R1={CC1(C)CC2C3=CCC4C(C)(CCC5C(C)(CO)C%91CCC54C)C3(C)CC(O)C2(CO)C(OC(C)=O)C1OC(=O)C(C)=CC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O)C1O%93)C%94O.[*:8]=%94.[*:2]%92.[*:1]%91.[*:5]%93 |$;;;;;;;;;;;;_R8;_R2;_R1;_R5$,RG:_R1={C12(CO)C(O)CC3(C)C4(C)CCC5C(C)(CO)C%91CCC5(C)C4CC=C3C1CC(C(OC(=O)C(C)=CC)C2OC(=O)C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1(C)CC2C3=CCC4C(C)(CCC5C(C)(CO)C%91CCC54C)C3(C)CC(O)C2(CO)C(OC(C)=O)C1OC(=O)C(C)=CC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C12(CO)C(O)CC3(C)C4(C)CCC5C(C)(CO)C%91CCC5(C)C4CC=C3C1CC(C(OC(=O)C(C)=CC)C2OC(=O)C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #8
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(OC(=O)C)C(OC(=O)C)C(OC(COC(=O)C)C1OC(=O)C)OC |ha:0,1,5,6,10,11,12,13,14,18,19,23,hb:0,4,5,9,10,11,12,13,17,18,19,23|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(COC2C(O)C(C(O)C(CO)O2)O)C(O)C(C(O)(CO)O1)O |ha:2,3,4,5,6,7,8,9,10,11,12,13,hb:2,3,4,5,6,7,8,9,10,11,12,13|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC1(O)OC(C%91)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1(C%91)C(O)C(C(O)(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1(O)OC(C%91)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C%91)C(O)C(C(O)(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OS(=O)(=O)c2ccc(C)cc2)C(OS(=O)(=O)c2ccc(C)cc2)C(OC2COC(c3ccccc3)OC12)OC |ha:0,1,12,13,24,25,26,27,28,36,37,38,hb:0,12,13,25,26,27,28,29,39,40,41,42|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:1]%94.[*:6]%92%93 |$_R5;;;;;;;;;;;;;_R4;_R1;_R6$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R4={Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:6]%94%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R6;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R4={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R5={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #6
   fragment #0: C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|
 C1(COC(=O)NCCCCCCC)C(O)C(C(O)C(OC)O1)O |ha:0,1,2,13,14,15,16,17,18,19,21,22,hb:0,1,12,13,14,15,16,17,18,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R3={CCCCCCCNC%91=O.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(CO%91)C(O)C(C(O)C(O%92)O1)O.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R3={C%91(=O)NCCCCCCC.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: CCCCCCCNC%91=O.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)NCCCCCCC.[*:1]%91 |$;;;;;;;;;;_AP1$|
 C1(C(O)C(C(COP(=O)(O)OP(=O)(O)OC2C(O)C(C(O)C(C(=O)O)O2)O)O1)O)N1C=CC(=O)NC1=O.N.N.N |ha:14,15,16,17,18,19,20,21,22,24,25,26,hb:14,15,16,17,18,19,20,21,23,24,25,26|
-decomposed molecule: OC1C(O)C(OC(O%91)C1O)C%92O.[*:8]=%92.[*:1]%91 |$;;;;;;;;;;;;_R8;_R1$,RG:_R1={OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(C%92O)O1)O.[*:8]=%92.[*:1]%91 |$;;;;;;;;;;;;_R8;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #8
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC(=O)CCCCCCCCC)O1)O |ha:11,12,13,14,15,16,17,18,19,20,32,33,hb:12,13,14,15,16,17,18,19,20,32,33,34|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(=O)CCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC(=O)CCCCCCCCCCC)O1)O |ha:11,12,13,14,15,16,17,18,19,20,34,35,hb:12,13,14,15,16,17,18,19,20,34,35,36|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(=O)CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC(C(O)C1O)OC2CO)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO |ha:0,1,49,50,51,52,53,54,55,56,57,58,hb:0,52,53,54,55,56,57,58,59,60,61,62|
-decomposed molecule: OCC1OC(O%91)C(O)C(O)C1O%92.[*:7]%92%91 |$;;;;;;;;;;;;_R7$,RG:_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O%92)OC1CO)O.[*:7]%91%92 |$;;;;;;;;;;;;_R7$,RG:_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(C(O)C5O)OC5C(O)C(O)C(C(CO)O5)OC5C(O)C(O)C(C(CO)O5)OC(C(O)C1O)OC2CO)CO)C(O)C4O)CO)C(O)C3O)CO |ha:0,1,42,43,44,45,46,47,48,49,50,51,hb:0,45,46,47,48,49,50,51,52,53,54,55|
-decomposed molecule: OCC1OC(O%91)C(O)C(O)C1O%92.[*:7]%92%91 |$;;;;;;;;;;;;_R7$,RG:_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O%92)OC1CO)O.[*:7]%91%92 |$;;;;;;;;;;;;_R7$,RG:_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(O)C3O)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(O)C3O)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C123C(O)C(C([H])(CCC1([H])C1(C)CC(CC(C(=O)O)C1([H])CC2)OC1OC(C(OS([O-])(=O)=O)C(OS([O-])(=O)=O)C1OC(=O)CC(C)C)CO)C3)=C.[K+].[K+] |ha:23,24,25,26,27,28,33,34,39,40,47,48,hb:26,27,28,29,30,35,36,41,42,43,50,51|
-decomposed molecule: OCC1OC(O%91)C(O%92)C(O%93)C1O%94.[*:5]%92.[*:4]%93.[*:2]%94.[*:1]%91 |$;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={CC12CC%91CC(C1CCC13CC(CCC12)C(=C)C3O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={CC(C)CC%91=O.[*:1]%91 |$;;;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO.[*:2]%92.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R4;_R1;_R5$,RG:_R1={C123C(O)C(C([H])(CCC1([H])C1(C)CC%91CC(C(=O)O)C1([H])CC2)C3)=C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={C%91(=O)CC(C)C.[*:1]%91 |$;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC12CC%91CC(C1CCC13CC(CCC12)C(=C)C3O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C123C(O)C(C([H])(CCC1([H])C1(C)CC%91CC(C(=O)O)C1([H])CC2)C3)=C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC(C)CC%91=O.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91(=O)CC(C)C.[*:1]%91 |$;;;;;;_AP1$|
 C1(CO)(C(O)C(C(COC(=O)CCCCCCCCC)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:22,23,24,25,26,27,28,29,30,31,32,33,hb:23,24,25,26,27,28,29,30,31,32,33,34|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCCCC(=O)OCC1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)C(O)C(C(COC(=O)CCCCCCCCC)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCC(=O)OCC1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(COC(=O)CCCCCCCCC)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C([3H])([3H])O)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:13,14,15,16,17,18,19,20,21,22,23,24,hb:14,15,16,17,18,19,20,21,22,23,24,25|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[3H]C([3H])(O)C1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(C([3H])([3H])O)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [3H]C([3H])(O)C1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(C([3H])([3H])O)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 C1(OCC(O)C(O)C(O)C(O)CO)C(O)C(C(O)C(CO)O1)O |ha:0,1,13,14,15,16,17,18,19,20,21,22,hb:0,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC(O)C(O)C(O)C(O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C(O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C(O)C(O)C(O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C(O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)OC3CO)O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,28,29,30,31,32,33,hb:0,1,2,3,4,29,30,31,32,33,34,35|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OC2C(O)C(C(O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC(C(O)CO)C(O)C(O)CO)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC(CO)C(O)C%91C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC(CO)C(O)C%91C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C(O)CO)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC(C(O)CO)C(O)C(O)CO)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC(CO)C(O)C%91C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC(CO)C(O)C%91C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C(O)CO)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C12(CCc3cc(O)ccc3C1(CCC1(C)C(O)CCC21[H])[H])[H].C12OC(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(C(CO)O5)OC5C(O)C(O)C(C(CO)O5)OC5C(O)C(C)C(C(CO)O5)OC5C(O)C(O)C(C(CO)O5)O1)O)C(CO)O4)O)C(CO)O3)O)C(O)C2OCCCO)CO |ha:23,24,25,26,27,82,94,95,96,97,102,103,hb:26,27,28,29,89,103,104,105,106,107,112,113|
-decomposed molecule: OC1C(O%91)C(OC(CO)C1O%92)O%93.[*:5]%91.[*:7]%92%93 |$;;;;;;;;;;;;_R5;_R7$,RG:_R5={OCCC%91.[*:1]%91 |$;;;;_AP1$|},_R7={CC1C(OC2OC(CO)C%91C(O)C2O)C(CO)OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
+decomposed molecule: C1(OC(C(O%91)C(O)C1O%92)CO)O%93.[*:7]%91%93.[*:5]%92 |$;;;;;;;;;;;;_R7;_R5$,RG:_R5={C%91CCO.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(C)C(C(OC3C(O)C(C(OC4C(O)C(O)C(OC4CO)OC4C(O)C(O)C(OC4CO)OC4C(O)C(O)C%92OC4CO)OC3CO)O)OC2CO)O)OC1CO)O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
-  fragment #0: OCCC%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91CCO.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: CC1C(OC2OC(CO)C%91C(O)C2O)C(CO)OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(C)C(C(OC3C(O)C(C(OC4C(O)C(O)C(OC4CO)OC4C(O)C(O)C(OC4CO)OC4C(O)C(O)C%92OC4CO)OC3CO)O)OC2CO)O)OC1CO)O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OCCSCCC(=O)OCC)OC2CO)O)OC1CO)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O |ha:0,1,2,3,4,5,27,28,29,30,31,32,hb:0,1,2,3,4,27,28,29,30,31,32,33|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCOC(=O)CCSCCOC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OCCSCCC(=O)OCC)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCOC(=O)CCSCCOC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OCCSCCC(=O)OCC)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OCCCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,18,19,20,21,22,23,hb:0,1,2,3,4,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OCCSCCCCCCCCCCCCCCCCCC)OC2CO)O)OC1CO)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O |ha:0,1,2,3,4,5,38,39,40,41,42,43,hb:0,1,2,3,4,38,39,40,41,42,43,44|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCCCCCCCCCCCCSCCOC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OCCSCCCCCCCCCCCCCCCCCC)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCCCCCCSCCOC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OCCSCCCCCCCCCCCCCCCCCC)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(COP([O-])([O-])=O)O1)O)OC1C(O)C(C(O)C(CO)O1)O.[K+].[K+] |ha:15,16,17,18,19,20,21,22,23,24,25,26,hb:16,17,18,19,20,21,22,23,24,25,26,27|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P([O-])(=O)OCC1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)C(O)C(C(COP([O-])([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P([O-])(=O)OCC1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(COP([O-])([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(COP([O-])([O-])=O)O1)O)OC1C(O)C(C(O)C(CO)O1)O.[K+].[K+] |ha:0,1,2,3,4,5,6,7,8,13,14,15,hb:0,1,2,3,4,5,6,7,12,13,14,15|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO%91)O1)O)O%92.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(O*)OC2CO)O)OC1CO)O)OC1C(O)C(C(O*)C(CO)O1)O |$;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;X;;;;;$,ha:0,1,2,3,4,5,18,19,20,21,22,23,hb:0,1,2,3,4,18,19,20,21,22,23,24|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC1C(O*)OC(CO)C%91C1O.[*:1]%91 |$;;;;X;;;;;;;;_AP1$|},_R2={OC1C%91OC(CO)C(O*)C1O.[*:1]%91 |$;;;;;;;;;X;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(O*)OC1CO)O.[*:1]%91 |$;;;;;;X;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O*)C(CO)O1)O.[*:1]%91 |$;;;;;;X;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O*)OC(CO)C%91C1O.[*:1]%91 |$;;;;X;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O*)OC1CO)O.[*:1]%91 |$;;;;;;X;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C%91OC(CO)C(O*)C1O.[*:1]%91 |$;;;;;;;;;X;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O*)C(CO)O1)O.[*:1]%91 |$;;;;;;X;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OC(C(O)CO)C(O)C(O)C=O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC(O)C%91C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C%91C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C(O)CO)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(COC(=O)CCCCCCCCCCCCCCC)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:28,29,30,31,32,33,34,35,36,37,38,39,hb:29,30,31,32,33,34,35,36,37,38,39,40|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCCCCCCCCCC(=O)OCC1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)C(O)C(C(COC(=O)CCCCCCCCCCCCCCC)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCCCC(=O)OCC1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(COC(=O)CCCCCCCCCCCCCCC)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(COOC2(CC)C(O)C(C(CO)O2)O)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:23,24,25,26,27,28,29,30,31,32,33,34,hb:25,26,27,28,29,30,31,32,33,34,35,36|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCC1(OOCC2%91OC(CO)C(O)C2O)OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(COOC2(CC)C(O)C(C(CO)O2)O)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCC1(OOCC2%91OC(CO)C(O)C2O)OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COOC2(CC)C(O)C(C(CO)O2)O)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(Oc4ccc([N+]([O-])=O)cc4)OC3CO)O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CNc3[n]cccc3)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,37,38,39,40,41,42,hb:0,1,2,3,4,39,40,41,42,43,44,45|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1OC1OC(CNc2cccc[n]2)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OC2C(O)C(C(Oc3ccc([N+]([O-])=O)cc3)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(O)C(CNc3[n]cccc3)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc(cc1)OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(Oc3ccc([N+]([O-])=O)cc3)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1OC1OC(CNc2cccc[n]2)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CNc3[n]cccc3)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6COCC(O)C)OC6C(O)C(O)C(OC6COCC(O)C)OC6C(O)C(O)C(OC6COCC(O)C)OC6C(O)C(O)C(OC6COCC(O)C)O1)OC5COCC(O)C)O)OC4COCC(O)C)O)OC3COCC(O)C)O)OC2COCC(O)C)O |ha:0,1,2,3,4,5,83,111,112,113,114,119,hb:0,1,2,3,4,87,118,119,120,121,122,127|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CC(O)C%91.[*:1]%91 |$;;;;_AP1$|},_R7={CC(O)COCC1OC(OC2C(COCC(C)O)OC(OC3C(COCC(C)O)OC(OC4C(COCC(C)O)OC(OC5C(COCC(C)O)OC(OC6C(COCC(C)O)OC(OC7C(COCC(C)O)OC%91C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C%921.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91C(O)C.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(COCC(O)C)O4)OC4C(O)C(O)C(C(COCC(O)C)O4)OC4C(O)C(O)C(C(COCC(O)C)O4)OC4C(O)C(O)C%92C(COCC(O)C)O4)O)C(COCC(O)C)O3)O)C(COCC(O)C)O2)O)C(COCC(O)C)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC(O)C%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91C(O)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: CC(O)COCC1OC(OC2C(COCC(C)O)OC(OC3C(COCC(C)O)OC(OC4C(COCC(C)O)OC(OC5C(COCC(C)O)OC(OC6C(COCC(C)O)OC(OC7C(COCC(C)O)OC%91C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C%921.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(COCC(O)C)O4)OC4C(O)C(O)C(C(COCC(O)C)O4)OC4C(O)C(O)C(C(COCC(O)C)O4)OC4C(O)C(O)C%92C(COCC(O)C)O4)O)C(COCC(O)C)O3)O)C(COCC(O)C)O2)O)C(COCC(O)C)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(C(O)C(C(O)C(CO)O1)O)OC(C(O)CO)C(O)C(O)C=O.O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC(O)C%91C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C%91C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C(O)CO)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OP([O-])([O-])=O)C(O)C(C(O)C(CO)O1)O.O.O.[K+].[K+] |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
 C1(OP([O-])([O-])=O)C(O)C(C(O)C(CO)O1)O.O.[K+].[K+] |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
 C1(CO)(OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO)OC1C(O)C(C(O)C(CO)O1)O.O |ha:22,23,24,25,26,27,28,29,30,31,32,33,hb:24,25,26,27,28,29,30,31,32,33,34,35|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C(O)C(OC(CO)C1O)OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(CO)(OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO)OC1C(O)C(C(O)C(CO)O1)O.O.O |ha:22,23,24,25,26,27,28,29,30,31,32,33,hb:24,25,26,27,28,29,30,31,32,33,34,35|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C(O)C(OC(CO)C1O)OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(O)OC2CO)O)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O.O |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.O |ha:11,12,13,14,15,16,17,18,19,20,32,33,hb:12,13,14,15,16,17,18,19,20,33,34,35|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(COC3C(O)C(C(O)C(CO)O3)O)O2)O)O1)O.O.O.O |ha:11,12,13,14,15,16,17,18,19,20,43,44,hb:12,13,14,15,16,17,18,19,20,45,46,47|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(COC3C(O)C(C(O)C(CO)O3)O)O2)O)O1)O.O |ha:11,12,13,14,15,16,17,18,19,20,43,44,hb:12,13,14,15,16,17,18,19,20,45,46,47|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(C(C(O)C6O)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC(C(O)C1O)OC2CO)CO)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO.O |ha:0,1,58,59,60,61,62,63,64,65,66,67,hb:0,62,63,64,65,66,67,68,69,70,71,72|
-decomposed molecule: OCC1OC(O%91)C(O)C(O)C1O%92.[*:7]%92%91 |$;;;;;;;;;;;;_R7$,RG:_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O%92)OC1CO)O.[*:7]%91%92 |$;;;;;;;;;;;;_R7$,RG:_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(O)C4O)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)CO)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(O)C4O)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)CO)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)OC3CO)O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.O |ha:0,1,2,3,4,5,28,29,30,31,32,33,hb:0,1,2,3,4,29,30,31,32,33,34,35|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OC2C(O)C(C(O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1OC(CO)C(OC2OC(CO)C%91C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1C(C)(C)C(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C(=O)O)O1)O)C(=O)O)C)(C)C(=O)O.N.O.O.O |ha:30,31,32,33,34,35,36,37,38,39,52,54,hb:35,36,37,38,39,40,41,42,43,44,58,60|
-decomposed molecule: OC1C(OC(O%91)C(O%92)C1O)C%93O.[*:8]=%93.[*:5]%92.[*:1]%91 |$;;;;;;;;;;;;_R8;_R5;_R1$,RG:_R1={CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={OC1C(O)C%91OC(C1O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93O.[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: OC1C(O)C%91OC(C1O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #8
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 P([O-])([O-])(=O)OC1OC(C(O)C(O)C1O)COP([O-])([O-])=O.O.[K+].[K+].[K+].[K+] |ha:4,5,6,7,8,9,10,11,12,13,14,15,hb:4,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|},_R3={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O)C1O)CO%92.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|},_R3={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
 C1(C(O)OC(CO)C(O)C1O)OC1C(O)C(C(O)C(CO)O1)O.O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(CO)OC(O)C(O%91)C1O.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)OC(CO)C(O)C1O)O%91.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)OC(C(O)C(O)C1O)O.O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OCC1OC(O)C(O)C(O)C1O
+decomposed molecule: C1(CO)OC(C(O)C(O)C1O)O
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
 C1(C(O)C(C(O)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O.O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)OC(CO)C(O%91)C1O.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)OC1CO)O)O%91.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(C(O)C5O)OC5C(O)C(O)C(C(CO)O5)OC5C(O)C(O)C(C(CO)O5)OC(C(O)C1O)OC2CO)CO)C(O)C4O)CO)C(O)C3O)CO.O |ha:0,1,42,43,44,45,46,47,48,49,50,51,hb:0,45,46,47,48,49,50,51,52,53,54,55|
-decomposed molecule: OCC1OC(O%91)C(O)C(O)C1O%92.[*:7]%92%91 |$;;;;;;;;;;;;_R7$,RG:_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O%92)OC1CO)O.[*:7]%91%92 |$;;;;;;;;;;;;_R7$,RG:_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(O)C3O)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(O)C3O)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC(C(O)C1O)OC2CO)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO.O |ha:0,1,49,50,51,52,53,54,55,56,57,58,hb:0,52,53,54,55,56,57,58,59,60,61,62|
-decomposed molecule: OCC1OC(O%91)C(O)C(O)C1O%92.[*:7]%92%91 |$;;;;;;;;;;;;_R7$,RG:_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O%92)OC1CO)O.[*:7]%91%92 |$;;;;;;;;;;;;_R7$,RG:_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(O)C3O)CO)C(O)C2O)CO)C(O)C1O)CO.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(OP([O-])([O-])=O)C(O)C(C(O)C(CO)O1)O.O.[Na+].[Na+] |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
 C1(OP([O-])([O-])=O)C(O)C(C(O)C(CO)O1)O.O.O.O.O.[Na+].[Na+] |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(O)OC4CO)O)OC3CO)O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.O |ha:0,1,2,3,4,5,39,40,41,42,43,44,hb:0,1,2,3,4,41,42,43,44,45,46,47|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C%91C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)OC3CO)O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C%91C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)OC3CO)O)OC2CO)O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(OC2OC(CO)C(O)C(O)C2O)C(CO)OC(OC2C(CO)OC%91C(O)C2O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(OC(C(O)CO)C(O)C(O)C=O)OC2CO)O)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,28,29,30,31,32,33,hb:0,1,2,3,4,28,29,30,31,32,33,34|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC(CO)C(OC1OC(CO)C%91C(O)C1O)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(OC(C(O)CO)C(O)C(O)C=O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC(CO)C(OC1OC(CO)C%91C(O)C1O)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC(C(O)CO)C(O)C(O)C=O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O)OC(C(O)CO)C(O)C(O)C=O |ha:0,1,2,3,4,5,6,7,8,20,21,22,hb:0,1,2,3,4,5,6,7,20,21,22,23|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OCC(O)C%91C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO%91)O1)O)O%92.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C%91C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C(O)CO)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(COC(=O)CCCCCCCC=CCCCCCCCC)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC(=O)CCCCCCCC=CCCCCCCCC)O1)O |ha:30,31,32,33,34,35,36,37,38,39,59,60,hb:31,32,33,34,35,36,37,38,39,59,60,61|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={CCCCCCCCC=CCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={CCCCCCCCC=CCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(COC(=O)CCCCCCCC=CCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)CCCCCCCC=CCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCC=CCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)CCCCCCCC=CCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CCCCCCCCC=CCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCCCCC=CCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(COC(=O)CCCCCCCCCCCCCCC)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC(=O)CCCCCCCCCCCCCCC)O1)O |ha:28,29,30,31,32,33,34,35,36,37,55,56,hb:29,30,31,32,33,34,35,36,37,55,56,57|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={CCCCCCCCCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={CCCCCCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(COC(=O)CCCCCCCCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)CCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)CCCCCCCCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CCCCCCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
 C1(COC(=O)CCCCCCCCCCCCCCCCC)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC(=O)CCCCCCCCCCCCCCCCC)O1)O |ha:30,31,32,33,34,35,36,37,38,39,59,60,hb:31,32,33,34,35,36,37,38,39,59,60,61|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={CCCCCCCCCCCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={CCCCCCCCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(COC(=O)CCCCCCCCCCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)CCCCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)CCCCCCCCCCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CCCCCCCCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(COC(=O)CCCCCCCCCCCCC)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:26,27,28,29,30,31,32,33,34,35,36,37,hb:27,28,29,30,31,32,33,34,35,36,37,38|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(COC(=O)CCCCCCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)CCCCCCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(COC(=O)CCCCCCCC=CCCCCCCCC)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:30,31,32,33,34,35,36,37,38,39,40,41,hb:31,32,33,34,35,36,37,38,39,40,41,42|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCCC=CCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(COC(=O)CCCCCCCC=CCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCC=CCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)CCCCCCCC=CCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(COC(=O)CCCCCCCCCCCCCCCCC)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:30,31,32,33,34,35,36,37,38,39,40,41,hb:31,32,33,34,35,36,37,38,39,40,41,42|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCCCCCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(COC(=O)CCCCCCCCCCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCCCCCC(=O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)CCCCCCCCCCCCCCCCC)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 c12c(Cl)c(ccc1[nH]cc2OC1C(O)C(C(O)C(CO)O1)O)Br |ha:10,11,12,13,14,15,16,17,18,19,20,21,hb:12,13,14,15,16,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={Clc1c(Br)ccc2[nH]cc%91c21.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c12c(Cl)c(ccc1[nH]cc%912)Br.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: Clc1c(Br)ccc2[nH]cc%91c21.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c12c(Cl)c(ccc1[nH]cc%912)Br.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(COP(=O)(O)O)C(O)C(C(O)C(OP(=O)(O)O)O1)O.C1CCCCC1N.C1CCCCC1N.C1CCCCC1N.C1CCCCC1N.O |ha:0,1,2,7,8,9,10,11,12,13,18,19,hb:0,1,6,7,8,9,10,11,12,17,18,19|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(CO%91)C(O)C(C(O)C(O%92)O1)O.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|},_R3={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
 C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C(=O)O)O1)O)C(=O)O)C)(C)C(=O)O.N |ha:31,32,33,34,35,36,37,38,39,40,53,55,hb:36,37,38,39,40,41,42,43,44,45,59,61|
-decomposed molecule: OC1C(OC(O%91)C(O%92)C1O)C%93O.[*:8]=%93.[*:5]%92.[*:1]%91 |$;;;;;;;;;;;;_R8;_R5;_R1$,RG:_R1={CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={OC1C(O)C%91OC(C1O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93O.[*:8]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R8;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R8={O%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: OC1C(O)C%91OC(C1O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #8
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(C(OCCCCCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,20,21,22,23,24,25,hb:0,1,2,3,4,19,20,21,22,23,24,25|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(O[Si](C)(C)C)C(OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)OC1OC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C |ha:0,1,6,7,8,9,10,15,16,21,22,27,hb:0,5,6,7,8,9,14,15,20,21,22,27|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C[Si](C)(C)OC1C%91OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|},_R3={C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|},_R4={C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|},_R5={C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(OC(CO%92)C(O%93)C1O%94)O%95.[*:2]%93.[*:3]%92.[*:4]%94.[*:1]%95.[*:5]%91 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91OC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={[Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|},_R3={[Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|},_R4={[Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|},_R5={[Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: C[Si](C)(C)OC1C%91OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)CO[Si](C)(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: C[Si]%91(C)C.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C.[*:1]%91 |$;;;;_AP1$|
 [14CH]1(OP([O-])([O-])=O)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[K+].[K+] |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: [14CH]1(O%91)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
 [14CH]1([14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O)O[14CH]([14CH](O)[14CH2]O)[14CH](O)[14CH](O)[14CH]=O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={O[14CH2][14CH](O)[14CH]%91[14CH](O)[14CH](O)[14CH]=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: [14CH]1([14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[14CH]%91([14CH](O)[14CH2]O)[14CH](O)[14CH](O)[14CH]=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: O[14CH2][14CH](O)[14CH]%91[14CH](O)[14CH](O)[14CH]=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: [14CH]%91([14CH](O)[14CH2]O)[14CH](O)[14CH](O)[14CH]=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 [14CH]1([14CH](O)[14CH]([14CH](O[14CH]([14CH](O)[14CH2]O)[14CH](O)[14CH](O)[14CH]=O)O[14CH]1[14CH2]O)O)O[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,16,17,18,19,20,21,22|
-decomposed molecule: O[14CH]1[14CH](O%91)O[14CH]([14CH2]O)[14CH](O%92)[14CH]1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={O[14CH2][14CH](O)[14CH]%91[14CH](O)[14CH](O)[14CH]=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={O[14CH2][14CH]1O[14CH]%91[14CH](O)[14CH](O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: [14CH]1([14CH](O)[14CH]([14CH](O%91)O[14CH]1[14CH2]O)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[14CH]%91([14CH](O)[14CH2]O)[14CH](O)[14CH](O)[14CH]=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={[14CH]1%91[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: O[14CH2][14CH](O)[14CH]%91[14CH](O)[14CH](O)[14CH]=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: [14CH]%91([14CH](O)[14CH2]O)[14CH](O)[14CH](O)[14CH]=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: O[14CH2][14CH]1O[14CH]%91[14CH](O)[14CH](O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: [14CH]1%91[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 [14CH]1(OC)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O |ha:0,1,3,4,5,6,7,8,9,10,11,12,hb:0,2,3,4,5,6,7,8,9,10,11,12|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: [14CH]1(O%91)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(C([3H])([3H])O)O2)O)O1)O |ha:11,12,13,14,15,16,17,18,19,20,34,35,hb:12,13,14,15,16,17,18,19,20,35,36,37|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={[3H]C([3H])(O)C1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(C([3H])([3H])O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: [3H]C([3H])(O)C1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(C([3H])([3H])O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 [14C]1([14CH2]O)([14CH](O)[14CH]([14CH]([14CH2]O)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:11,12,13,14,15,16,17,18,19,20,21,22,hb:12,13,14,15,16,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={O[14CH]1[14CH](O)[14CH]([14CH2]O)O[14C]%911[14CH2]O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[14C]1%91([14CH2]O)[14CH](O)[14CH]([14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: O[14CH]1[14CH](O)[14CH]([14CH2]O)O[14C]%911[14CH2]O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: [14C]1%91([14CH2]O)[14CH](O)[14CH]([14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C([3H])(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:12,13,14,15,16,17,18,19,20,21,22,23,hb:13,14,15,16,17,18,19,20,21,22,23,24|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[3H]C1(CO)OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)C(O)C(C([3H])(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [3H]C1(CO)OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C([3H])(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)O[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O |ha:11,12,13,14,15,16,17,18,19,20,21,22,hb:12,13,14,15,16,17,18,19,20,21,22,23|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(C([3H])([3H])O)O1)O |ha:11,12,13,14,15,16,17,18,19,22,23,24,hb:12,13,14,15,16,17,18,19,22,23,24,25|
-decomposed molecule: OC1C(O)C(OC(O%91)C1O)C%92%93O.[*:9]%92.[*:8]%93.[*:1]%91 |$;;;;;;;;;;;;_R9;_R8;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R8={[3H]%91.[*:1]%91 |$;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(C%92%93O)O1)O.[*:8]%92.[*:9]%93.[*:1]%91 |$;;;;;;;;;;;;_R8;_R9;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R8={[3H]%91.[*:1]%91 |$;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #8
   fragment #0: [3H]%91.[*:1]%91 |$;_AP1$|
   RGROUP #9
   fragment #0: [3H]%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(C(COP(=O)(O)OP(=O)(O)O[14CH]2[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O2)O)O1)O)N1C=CC(=O)NC1=O |ha:14,15,16,17,18,19,20,21,22,23,24,25,hb:14,15,16,17,18,19,20,21,22,23,24,25|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(COP(=O)(O)OP(=O)(O)OC2C(O)C(C(O)C(C([3H])([3H])O)O2)O)O1)O)N1C=CC(=O)NC1=O |ha:14,15,16,17,18,19,20,21,22,25,26,27,hb:14,15,16,17,18,19,20,21,24,25,26,27|
-decomposed molecule: OC1C(O)C(OC(O%91)C1O)C%92%93O.[*:9]%92.[*:8]%93.[*:1]%91 |$;;;;;;;;;;;;_R9;_R8;_R1$,RG:_R1={OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R8={[3H]%91.[*:1]%91 |$;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(C%92%93O)O1)O.[*:9]%92.[*:8]%93.[*:1]%91 |$;;;;;;;;;;;;_R9;_R8;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R8={[3H]%91.[*:1]%91 |$;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #8
   fragment #0: [3H]%91.[*:1]%91 |$;_AP1$|
   RGROUP #9
   fragment #0: [3H]%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(C(COP(=O)(O)OP(=O)(O)O[14CH]2[14CH](O)[14CH]([14CH](O)[14CH]([14C](=O)O)O2)O)O1)O)N1C=CC(=O)NC1=O |ha:14,15,16,17,18,19,20,21,22,24,25,26,hb:14,15,16,17,18,19,20,21,23,24,25,26|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O[14CH](O%91)[14CH]1O)[14C]%92O.[*:9]=%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14C]%92O)O1)O.[*:9]=%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #9
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(O)(CO)OCC(OC2OC(C(O)C(O)C2O)CO)C(O)C1O |ha:7,8,9,10,11,12,13,14,15,16,17,18,hb:7,8,9,10,11,12,13,14,15,16,17,18|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC1(O)OCC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O)C1O)CO.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1(O)(CO)OCC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1(O)OCC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1(O)(CO)OCC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O |ha:11,12,13,14,15,16,17,29,30,31,32,33,hb:12,13,14,15,16,17,30,31,32,33,34,35|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O%92)C(CO)O1)O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OCC(O)C(O)C(O)C(O)CO)C(O)C(O)C(O)C(CO)O1.C1(OCC(O)C(O)C(O)C(O)CO)C(O)C(C(O)C(CO)O1)O |ha:0,1,13,14,15,16,17,18,19,20,21,22,hb:0,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC(O)C(O)C(O)C(O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(O)C(O)C(CO)O1.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C(O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C(O)C(O)C(O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C(O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OC(=O)C)C(COC(=O)C)OC(OC(=O)C)C(O)C1OC(=O)C |ha:0,1,5,6,7,11,12,13,17,18,19,20,hb:0,4,5,6,10,11,12,16,17,18,19,20|
-decomposed molecule: OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O)C1O%94.[*:2]%91.[*:3]%92.[*:4]%94.[*:1]%93 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(C(O)C(C(O)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O.O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)OC(CO)C(O%91)C1O.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)OC1CO)O)O%91.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OC2C(O)C(C(O)C(CO)O2)O)C(O)C(OC1CO)(O)CO |ha:1,2,3,4,5,6,7,8,9,10,11,12,hb:1,2,3,4,5,6,7,8,9,10,11,12|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C%91C(CO)OC1(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91C(O)C(OC1CO)(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C%91C(CO)OC1(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(OC1CO)(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(CO)O1)O)(COC1(C(O)C(C(CO)O1)O)COC1(CO)C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:33,34,35,36,37,38,39,40,41,42,43,44,hb:36,37,38,39,40,41,42,43,44,45,46,47|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C(O)C(CO)OC1(COC1(CO)OC(CO)C(O)C1O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(C(O)C(C(CO)O1)O)COC1(C(O)C(C(CO)O1)O)COC1(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC1(COC1(CO)OC(CO)C(O)C1O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(C(O)C(C(CO)O1)O)COC1(C(O)C(C(CO)O1)O)COC1(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OCC1OC(C(O)C(O)C1O)O.O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1OC(C%91)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1OC(C%91)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OCC1OC(C(O)C(O)C1O)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1OC(C%91)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1OC(C%91)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC)C5OC)OC5OC(CO)C(C(OC)C5OC)OC5OC(CO)C(C(OC)C5OC)OC(OC1COC)C(OC)C2OC)CO)C(OC)C4OC)CO)C(OC)C3OC)COC |ha:0,1,48,49,50,51,52,53,55,56,58,59,hb:0,51,52,53,54,55,56,58,59,61,62,63|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COCC1OC%91C(OC)C(OC)C1OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C%92C(OC)C4OC)C(OC)C3OC)C(OC)C2OC)C(OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(CO)C(C(OC)C3OC)OC3OC(CO)C%92C(OC)C3OC)CO)C(OC)C2OC)CO)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
@@ -61752,53 +61752,53 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COCC1OC%91C(OC)C(OC)C1OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C%92C(OC)C4OC)C(OC)C3OC)C(OC)C2OC)C(OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(CO)C(C(OC)C3OC)OC3OC(CO)C%92C(OC)C3OC)CO)C(OC)C2OC)CO)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC(=O)C(F)(F)F)C5OC)OC5OC(COC)C(C(OC(=O)C(F)(F)F)C5OC)OC5OC(COC)C(C(OC(=O)C(F)(F)F)C5OC)OC(OC1COC)C(OC)C2OC(=O)C(F)(F)F)COC)C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)C(F)(F)F)C3OC)COC |ha:0,1,65,66,67,68,69,70,72,73,75,76,hb:0,68,69,70,71,72,73,75,76,78,79,80|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COCC1OC(OC2C(OC(=O)C(F)(F)F)C(OC)C(OC3C(OC(=O)C(F)(F)F)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC(=O)C(F)(F)F)C1OC1OC(COC)C(OC2OC(COC)C%92C(OC(=O)C(F)(F)F)C2OC)C(OC(=O)C(F)(F)F)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C%92C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COCC1OC(OC2C(OC(=O)C(F)(F)F)C(OC)C(OC3C(OC(=O)C(F)(F)F)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC(=O)C(F)(F)F)C1OC1OC(COC)C(OC2OC(COC)C%92C(OC(=O)C(F)(F)F)C2OC)C(OC(=O)C(F)(F)F)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C(C(OC(=O)C(F)(F)F)C3OC)OC3OC(COC)C%92C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC(=O)C)C5OC)OC5OC(COC)C(C(OC(=O)C)C5OC)OC5OC(COC)C(C(OC(=O)C)C5OC)OC(OC1COC)C(OC)C2OC(=O)C)COC)C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC |ha:0,1,56,57,58,59,60,61,63,64,66,67,hb:0,59,60,61,62,63,64,66,67,69,70,71|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={CC(=O)OC1C(OC)C(OC(COC)C1OC1OC(COC)C(OC2OC(COC)C%91C(OC(C)=O)C2OC)C(OC(C)=O)C1OC)OC1C(OC(C)=O)C(OC)C(OC2C(OC(C)=O)C(OC)C%92OC2COC)OC1COC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C)C3OC)OC3OC(COC)C(C(OC(=O)C)C3OC)OC3OC(COC)C%92C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: CC(=O)OC1C(OC)C(OC(COC)C1OC1OC(COC)C(OC2OC(COC)C%91C(OC(C)=O)C2OC)C(OC(C)=O)C1OC)OC1C(OC(C)=O)C(OC)C(OC2C(OC(C)=O)C(OC)C%92OC2COC)OC1COC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C)C3OC)OC3OC(COC)C(C(OC(=O)C)C3OC)OC3OC(COC)C%92C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC)C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC(OC1COC)C(OC)C2OC(=O)C)C(OC(=O)C)C5OC)COC)C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC |ha:0,1,64,65,66,67,68,69,71,72,74,75,hb:0,67,68,69,70,71,72,74,75,77,78,79|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={CC(=O)OC1C(OC)C(OC(COC)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%91C(OC(C)=O)C3OC)C(OC(C)=O)C2OC)C(OC(C)=O)C1OC)OC1C(OC(C)=O)C(OC)C(OC2C(OC(C)=O)C(OC)C%92OC2COC)OC1COC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: CC(=O)OC1C(OC)C(OC(COC)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%91C(OC(C)=O)C3OC)C(OC(C)=O)C2OC)C(OC(C)=O)C1OC)OC1C(OC(C)=O)C(OC)C(OC2C(OC(C)=O)C(OC)C%92OC2COC)OC1COC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC(OC1COC)C(OC)C2OC(=O)C(F)(F)F)C(OC(=O)C(F)(F)F)C5OC)COC)C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)OC(F)(F)F)C3OC)COC |ha:0,1,73,74,75,76,77,78,80,81,83,84,hb:0,76,77,78,79,80,81,83,84,86,87,88|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COCC1OC(OC2C(OC(=O)C(F)(F)F)C(OC)C(OC3C(OC(=O)OC(F)(F)F)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC(=O)C(F)(F)F)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%92C(OC(=O)C(F)(F)F)C3OC)C(OC(=O)C(F)(F)F)C2OC)C(OC(=O)C(F)(F)F)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)OC(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COCC1OC(OC2C(OC(=O)C(F)(F)F)C(OC)C(OC3C(OC(=O)OC(F)(F)F)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC(=O)C(F)(F)F)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%92C(OC(=O)C(F)(F)F)C3OC)C(OC(=O)C(F)(F)F)C2OC)C(OC(=O)C(F)(F)F)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)OC(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC6OC(COC)C(C(OC)C6OC)OC(OC1COC)C(OC)C2OC)COC)C(OC)C5OC)COC)C(OC)C4OC)COC)C(OC)C3OC)COC |ha:0,1,69,70,71,72,73,74,76,77,79,80,hb:0,73,74,75,76,77,78,80,81,83,84,85|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COCC1OC(OC2C(OC)C(OC)C(OC2COC)OC2C(OC)C(OC)C(OC3C(OC)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%92C(OC)C3OC)C(OC)C2OC)C(OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)COC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
@@ -61807,176 +61807,176 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COCC1OC(OC2C(OC)C(OC)C(OC2COC)OC2C(OC)C(OC)C(OC3C(OC)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%92C(OC)C3OC)C(OC)C2OC)C(OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C(C(OC)C4OC)OC4OC(COC)C%92C(OC)C4OC)COC)C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC6OC(COC)C(C(OC(=O)C(F)(F)F)C6OC)OC(OC1COC)C(OC)C2OC(=O)C(F)(F)F)COC)C(OC(=O)C(F)(F)F)C5OC)COC)C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)C(F)(F)F)C3OC)COC |ha:0,1,89,90,91,92,93,94,96,97,99,100,hb:0,93,94,95,96,97,98,100,101,103,104,105|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={O=C%91C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COCC1OC(OC2C(OC(=O)C(F)(F)F)C(OC)C(OC2COC)OC2C(OC(=O)C(F)(F)F)C(OC)C(OC3C(OC(=O)C(F)(F)F)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC(=O)C(F)(F)F)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%92C(OC(=O)C(F)(F)F)C3OC)C(OC(=O)C(F)(F)F)C2OC)C(OC(=O)C(F)(F)F)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: O=C%91C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91(=O)C(F)(F)F.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COCC1OC(OC2C(OC(=O)C(F)(F)F)C(OC)C(OC2COC)OC2C(OC(=O)C(F)(F)F)C(OC)C(OC3C(OC(=O)C(F)(F)F)C(OC)C%91OC3COC)OC2COC)C(OC)C(OC(=O)C(F)(F)F)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%92C(OC(=O)C(F)(F)F)C3OC)C(OC(=O)C(F)(F)F)C2OC)C(OC(=O)C(F)(F)F)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C(C(OC(=O)C(F)(F)F)C4OC)OC4OC(COC)C%92C(OC(=O)C(F)(F)F)C4OC)COC)C(OC(=O)C(F)(F)F)C3OC)COC)C(OC(=O)C(F)(F)F)C2OC)COC)C(OC(=O)C(F)(F)F)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC6OC(COC)C(C(OC(=O)C)C6OC)OC(OC1COC)C(OC)C2OC(=O)C)COC)C(OC(=O)C)C5OC)COC)C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC |ha:0,1,77,78,79,80,81,82,84,85,87,88,hb:0,81,82,83,84,85,86,88,89,91,92,93|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={CC(=O)OC1C(OC)C(OC(COC)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%91C(OC(C)=O)C3OC)C(OC(C)=O)C2OC)C(OC(C)=O)C1OC)OC1C(OC(C)=O)C(OC)C(OC1COC)OC1C(OC(C)=O)C(OC)C(OC2C(OC(C)=O)C(OC)C%92OC2COC)OC1COC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: CC(=O)OC1C(OC)C(OC(COC)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%91C(OC(C)=O)C3OC)C(OC(C)=O)C2OC)C(OC(C)=O)C1OC)OC1C(OC(C)=O)C(OC)C(OC1COC)OC1C(OC(C)=O)C(OC)C(OC2C(OC(C)=O)C(OC)C%92OC2COC)OC1COC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C(C(OC(=O)C)C4OC)OC4OC(COC)C%92C(OC(=O)C)C4OC)COC)C(OC(=O)C)C3OC)COC)C(OC(=O)C)C2OC)COC)C(OC(=O)C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)OC4CO)O)OC3CO)O)OC2COC1C(O)C(C(O)C(CO)O1)O)O |ha:0,1,2,3,4,5,50,61,62,63,64,76,hb:0,1,2,3,4,53,66,67,68,69,70,83|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COC1C(O)C(C(O)C(CO)O1)O)O |ha:0,1,2,3,4,5,60,72,73,74,75,87,hb:0,1,2,3,4,64,78,79,80,81,82,95|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC(=O)c3cc(c(O)c(O)c3-c3c(O)c(c(O)cc3C(=O)OC1C(OC(=O)c1cc(c(O)c(O)c1Oc1c(O)c(cc(C(=O)OC3OC4C(OC(=O)c5cc(c(O)c(O)c5-c5c(O)c(c(O)cc5C(=O)OC4)O)O)C4OC(=O)c5cc(c(O)c(O)c5-c5c(O)c(c(O)cc5C(=O)OC34)O)O)c1)O)O)OC1COC(=O)c3c(c(O)c(c(O)c3)O)-c3c(O)c(c(O)cc3C(=O)OC21)O)O)O |ha:0,1,22,23,24,25,104,105,106,107,129,130,hb:0,24,25,26,27,115,116,117,118,143,144,145|
-decomposed molecule: [*:1]OC1OC(CO%91)C(O%92)C(O%93)C1O%94.[*:10]%94%93.[*:6]%92%91 |$_R1;;;;;;;;;;;;;_R10;_R6$,RG:_R1={Oc1cc(cc(Oc2c(cc(O)c(O)c2O)C%91=O)c1O)C(=O)OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC21.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R6={Oc1c(-c2c(cc(O)c(O)c2O)C%91=O)c(cc(O)c1O)C%92=O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|},_R10={Oc1c(-c2c(cc(O)c(O)c2O)C%91=O)c(cc(O)c1O)C%92=O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(O%93)C1O%94)CO%95.[*:6]%92%95.[*:10]%91%94.[*:1]%93 |$;;;;;;;;;;;;_R6;_R10;_R1$,RG:_R1={C%91(=O)c1cc(c(O)c(O)c1Oc1c(O)c(cc(C(=O)OC2OC3C(OC(=O)c4cc(c(O)c(O)c4-c4c(O)c(c(O)cc4C(=O)OC3)O)O)C3OC(=O)c4cc(c(O)c(O)c4-c4c(O)c(c(O)cc4C(=O)OC23)O)O)c1)O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R6={C%91(=O)c1cc(c(O)c(O)c1-c1c(cc(c(O)c1O)O)C%92=O)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|},_R10={C%91(=O)c1cc(c(O)c(O)c1-c1c(O)c(c(O)cc1C%92=O)O)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: Oc1cc(cc(Oc2c(cc(O)c(O)c2O)C%91=O)c1O)C(=O)OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC2C2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC21.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1cc(c(O)c(O)c1Oc1c(O)c(cc(C(=O)OC2OC3C(OC(=O)c4cc(c(O)c(O)c4-c4c(O)c(c(O)cc4C(=O)OC3)O)O)C3OC(=O)c4cc(c(O)c(O)c4-c4c(O)c(c(O)cc4C(=O)OC23)O)O)c1)O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #6
-  fragment #0: Oc1c(-c2c(cc(O)c(O)c2O)C%91=O)c(cc(O)c1O)C%92=O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(=O)c1cc(c(O)c(O)c1-c1c(cc(c(O)c1O)O)C%92=O)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
   RGROUP #10
-  fragment #0: Oc1c(-c2c(cc(O)c(O)c2O)C%91=O)c(cc(O)c1O)C%92=O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C%91(=O)c1cc(c(O)c(O)c1-c1c(O)c(c(O)cc1C%92=O)O)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC(OC1OC(C(O)C2OCc1ccccc1)CO)(C)C |ha:0,1,3,4,5,6,7,8,9,10,18,19,hb:0,3,4,5,6,7,8,9,10,11,20,21|
-decomposed molecule: OC1C(CO)OC(O%91)C(O%92)C1O%93.[*:4]%93.[*:11]%92%91 |$;;;;;;;;;;;;_R4;_R11$,RG:_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R11={CC%91%92C.[*:1]%91.[*:2]%92 |$;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O%92)C(C(CO)OC1O%93)O.[*:4]%92.[*:11]%91%93 |$;;;;;;;;;;;;_R4;_R11$,RG:_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R11={C%91%92(C)C.[*:1]%91.[*:2]%92 |$;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #4
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #11
-  fragment #0: CC%91%92C.[*:1]%91.[*:2]%92 |$;;;_AP1;_AP2$|
+  fragment #0: C%91%92(C)C.[*:1]%91.[*:2]%92 |$;;;_AP1;_AP2$|
 C1(OC(=O)C)C(OCc2ccccc2)C(OC(COC(=O)C)C1OCc1ccccc1)OC(=O)C |ha:0,1,5,6,14,15,16,17,18,22,23,31,hb:0,4,5,14,15,16,17,18,22,23,24,33|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #2
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
 [14CH]1([14CH](O)[14CH]([14CH](O)O[14CH]1[14CH2]O)O)O[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: O[14CH]1[14CH](O)O[14CH]([14CH2]O)[14CH](O%91)[14CH]1O.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={O[14CH2][14CH]1O[14CH]%91[14CH](O)[14CH](O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: [14CH]1([14CH](O)[14CH]([14CH](O)O[14CH]1[14CH2]O)O)O%91.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={[14CH]1%91[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #2
-  fragment #0: O[14CH2][14CH]1O[14CH]%91[14CH](O)[14CH](O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: [14CH]1%91[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(CO)O1)O)(COC1(C(O)C(C(CO)O1)O)COC1(CO)C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O.O.O.O |ha:33,34,35,36,37,38,39,40,41,42,43,44,hb:36,37,38,39,40,41,42,43,44,45,46,47|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C(O)C(CO)OC1(COC1(CO)OC(CO)C(O)C1O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(C(O)C(C(CO)O1)O)COC1(C(O)C(C(CO)O1)O)COC1(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC1(COC1(CO)OC(CO)C(O)C1O)OCC1%91OC(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(C(O)C(C(CO)O1)O)COC1(C(O)C(C(CO)O1)O)COC1(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(OCCCCCCCCCCCC)C(O)C(C(O)C(CO)O1)O |ha:0,1,14,15,16,17,18,19,20,21,22,23,hb:0,13,14,15,16,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 C1(C(O)OC(CO)C(O)C1O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(CO)OC(O)C(O%91)C1O.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)OC(CO)C(O)C1O)O%91.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(COP(=O)(O)OP(=O)(O)OC2([3H])C(O)C(C(O)C(CO)O2)O)O1)O)N1C=CC(=O)NC1=O |ha:14,15,17,18,19,20,21,22,23,24,25,26,hb:14,16,17,18,19,20,21,22,23,24,25,26|
-decomposed molecule: OC1C(CO)OC%91(O%92)C(O)C1O.[*:12]%91.[*:1]%92 |$;;;;;;;;;;;;_R12;_R1$,RG:_R1={OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R12={[3H]%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1%92C(O)C(C(O)C(CO)O1)O.[*:12]%92.[*:1]%91 |$;;;;;;;;;;;;_R12;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R12={[3H]%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #12
   fragment #0: [3H]%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(C(COP(=O)(O)OP(=O)(O)OC2C(O)C(C(O)C(C([3H])O)O2)O)O1)O)N1C=CC(=O)NC1=O.N.N |ha:14,15,16,17,18,19,20,21,22,24,25,26,hb:14,15,16,17,18,19,20,21,23,24,25,26|
-decomposed molecule: OC%91C1OC(O%92)C(O)C(O)C1O.[*:9]%91.[*:1]%92 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(C%92O)O1)O.[*:9]%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(COP(O)(=O)OP%91(O)=O)OC(C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91(=O)O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #9
   fragment #0: [3H]%91.[*:1]%91 |$;_AP1$|
 C(C(O)CO)(C(O)C(O)C([3H])=O)OC1C(O)C(C(O)C(CO)O1)O |ha:12,13,14,15,16,17,18,19,20,21,22,23,hb:12,13,14,15,16,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[3H]C(=O)C(O)C(O)C%91C(O)CO.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(O)C([3H])=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [3H]C(=O)C(O)C(O)C%91C(O)CO.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C(O)CO)C(O)C(O)C([3H])=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(C(OCCCCCCCC)C5OCCCCCCCC)OC5OC(COCCCCCCCC)C(C(OCCCCCCCC)C5OCCCCCCCC)OC5OC(COCCCCCCCC)C(C(OCCCCCCCC)C5OCCCCCCCC)OC(OC1COCCCCCCCC)C(OCCCCCCCC)C2OCCCCCCCC)COCCCCCCCC)C(OCCCCCCCC)C4OCCCCCCCC)COCCCCCCCC)C(OCCCCCCCC)C3OCCCCCCCC)COCCCCCCCC |ha:0,1,106,107,108,109,110,111,120,121,130,131,hb:0,109,110,111,112,113,114,123,124,133,134,135|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|},_R7={CCCCCCCCOC1C(OCCCCCCCC)C(OC2OC(COCCCCCCCC)C(OC3OC(COCCCCCCCC)C%91C(OCCCCCCCC)C3OCCCCCCCC)C(OCCCCCCCC)C2OCCCCCCCC)C(COCCCCCCCC)OC1OC1C(OCCCCCCCC)C(OCCCCCCCC)C(OC2C(OCCCCCCCC)C(OCCCCCCCC)C%92OC2COCCCCCCCC)OC1COCCCCCCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|},_R5={C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OCCCCCCCC)C3OCCCCCCCC)OC3OC(COCCCCCCCC)C(C(OCCCCCCCC)C3OCCCCCCCC)OC3OC(COCCCCCCCC)C%92C(OCCCCCCCC)C3OCCCCCCCC)COCCCCCCCC)C(OCCCCCCCC)C2OCCCCCCCC)COCCCCCCCC)C(OCCCCCCCC)C1OCCCCCCCC)COCCCCCCCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CCCCCCCC%91.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCC.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: CCCCCCCCOC1C(OCCCCCCCC)C(OC2OC(COCCCCCCCC)C(OC3OC(COCCCCCCCC)C%91C(OCCCCCCCC)C3OCCCCCCCC)C(OCCCCCCCC)C2OCCCCCCCC)C(COCCCCCCCC)OC1OC1C(OCCCCCCCC)C(OCCCCCCCC)C(OC2C(OCCCCCCCC)C(OCCCCCCCC)C%92OC2COCCCCCCCC)OC1COCCCCCCCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OCCCCCCCC)C3OCCCCCCCC)OC3OC(COCCCCCCCC)C(C(OCCCCCCCC)C3OCCCCCCCC)OC3OC(COCCCCCCCC)C%92C(OCCCCCCCC)C3OCCCCCCCC)COCCCCCCCC)C(OCCCCCCCC)C2OCCCCCCCC)COCCCCCCCC)C(OCCCCCCCC)C1OCCCCCCCC)COCCCCCCCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(C(O)C(C(COP([O-])(=O)OP([O-])(=O)OC2C(O)C(C(O)C(CO)O2)O)O1)O)N1C=CC(=O)NC1=O.[Na+].[Na+] |ha:14,15,16,17,18,19,20,21,22,23,24,25,hb:14,15,16,17,18,19,20,21,22,23,24,25|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1(C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P%91(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OC(C(O)CO)C(O)C(=O)CO.O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC(CO)C%91C(O)C(=O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(=O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC(CO)C%91C(O)C(=O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C(O)CO)C(O)C(=O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C12([H])CC(C3([H])C(CCC3(C)C1(C)CCC1([H])C(C)(C)C(CCC21C)OC1C(O)C(C(O)C(COC2OCC(O)C(O)C2O)O1)O)C(C)(CCC=C(C)C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO)O |ha:25,26,27,28,29,30,31,32,33,34,44,45,hb:29,30,31,32,33,34,35,36,37,48,49,50|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={CC1(C)C%91CCC2(C)C1CCC1(C)C2CC(O)C2C(CCC12C)C(C)(CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={OC1C(O)COC%91C1O.[*:1]%91 |$;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C12([H])CC(C3([H])C(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C(C)(CCC=C(C)C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C1%91OCC(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1(C)C%91CCC2(C)C1CCC1(C)C2CC(O)C2C(CCC12C)C(C)(CCC=C(C)C)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C12([H])CC(C3([H])C(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91CCC21C)C(C)(CCC=C(C)C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OC1C(O)COC%91C1O.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: C1%91OCC(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(COC(=O)CCCCCCC)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:20,21,22,23,24,25,26,27,28,29,30,31,hb:21,22,23,24,25,26,27,28,29,30,31,32|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCC(=O)OCC1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)C(O)C(C(COC(=O)CCCCCCC)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCC(=O)OCC1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(COC(=O)CCCCCCC)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
 c1(cc(cc(O)c1C(=O)C)OC)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O |ha:12,13,14,15,16,17,18,19,20,21,33,34,hb:13,14,15,16,17,18,19,20,21,34,35,36|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={CC(=O)c1c%91cc(cc1O)OC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={c1%91cc(cc(O)c1C(=O)C)OC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)c1c%91cc(cc1O)OC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c1%91cc(cc(O)c1C(=O)C)OC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OC(C=O)C(O)C(O)C(O)CO |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC(O)C(O)C(O)C%91C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91(C=O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C(O)C(O)C%91C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C=O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(CNC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:10,11,12,13,14,15,16,17,18,19,20,21,hb:11,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC1NCC(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91C(O)C(CNC1CO)O.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1NCC(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(CNC1CO)O.[*:1]%91 |$;;;;;;;;;;_AP1$|
 C1(OS([O-])(=O)=O)C(OS([O-])(=O)=O)C(OC(COS([O-])(=O)=O)C1OS([O-])(=O)=O)OC.[K+].[K+].[K+].[K+] |ha:0,1,6,7,12,13,14,15,16,21,22,27,hb:0,5,6,11,12,13,14,15,20,21,22,27|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #2
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
 C1(OCc2ccccc2)C(OCc2ccccc2)C(OC(COCc2ccccc2)C1OCc1ccccc1)OC |ha:0,1,9,10,18,19,20,21,22,30,31,39,hb:0,9,10,19,20,21,22,23,32,33,34,43|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
@@ -61989,40 +61989,40 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
 C1(COS([O-])(=O)=O)(OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O)OC1OC(C(OS([O-])(=O)=O)C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)CO.[K+].[K+].[K+].[K+].[K+].[K+].[K+] |ha:27,28,29,30,31,32,37,38,43,44,49,50,hb:28,29,30,31,32,37,38,43,44,45,50,51|
-decomposed molecule: OCC1OC(O%91)C(O%92)C(O%93)C1O%94.[*:5]%92.[*:4]%93.[*:2]%94.[*:1]%91 |$;;;;;;;;;;;;_R5;_R4;_R2;_R1$,RG:_R1={[O-]S(=O)(=O)OC1C(OS([O-])(=O)=O)C%91(COS([O-])(=O)=O)OC1COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO.[*:2]%92.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R4;_R1;_R5$,RG:_R1={C1%91(COS([O-])(=O)=O)OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]S(=O)(=O)OC1C(OS([O-])(=O)=O)C%91(COS([O-])(=O)=O)OC1COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COS([O-])(=O)=O)OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
 C1(COS([O-])(=O)=O)(OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O)OC1OC(C(O)C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)CO.[K+].[K+].[K+].[K+].[K+].[K+] |ha:27,28,29,30,31,32,33,34,39,40,45,46,hb:28,29,30,31,32,33,34,39,40,41,46,47|
-decomposed molecule: OC1C(CO)OC(O%91)C(O%92)C1O%93.[*:5]%92.[*:4]%93.[*:1]%91 |$;;;;;;;;;;;;_R5;_R4;_R1$,RG:_R1={[O-]S(=O)(=O)OC1C(OS([O-])(=O)=O)C%91(COS([O-])(=O)=O)OC1COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O%92)C1O%93)CO.[*:4]%92.[*:1]%91.[*:5]%93 |$;;;;;;;;;;;;_R4;_R1;_R5$,RG:_R1={C1%91(COS([O-])(=O)=O)OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]S(=O)(=O)OC1C(OS([O-])(=O)=O)C%91(COS([O-])(=O)=O)OC1COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COS([O-])(=O)=O)OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
 C1(COS([O-])(=O)=O)(OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O)OC1OC(C(OS([O-])(=O)=O)C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+] |ha:27,28,29,30,31,32,37,38,43,44,49,50,hb:28,29,30,31,32,37,38,43,44,45,50,51|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={[O-]S(=O)(=O)OC1C(OS([O-])(=O)=O)C%91(COS([O-])(=O)=O)OC1COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COS([O-])(=O)=O)OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]S(=O)(=O)OC1C(OS([O-])(=O)=O)C%91(COS([O-])(=O)=O)OC1COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COS([O-])(=O)=O)OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
 C1(OC)C(OC)OC(CO)C(O)C1OC |ha:0,1,3,4,6,7,8,9,10,11,12,13,hb:0,2,3,5,6,7,8,9,10,11,12,13|
-decomposed molecule: OC1C(CO)OC(O%91)C(O%92)C1O%93.[*:5]%92.[*:4]%93.[*:1]%91 |$;;;;;;;;;;;;_R5;_R4;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)OC(CO)C(O)C1O%93.[*:4]%93.[*:1]%92.[*:5]%91 |$;;;;;;;;;;;;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
@@ -62031,467 +62031,467 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 C1(OCC(=O)C(O)C(O)C(O)CO)C(O)C(C(O)C(CO)O1)O |ha:0,1,13,14,15,16,17,18,19,20,21,22,hb:0,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC(O)C(O)C(O)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C(=O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C(O)C(O)C(=O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C(=O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OCC(O)C(O)C(O)C(O)CO)C(O)C(C(O)C(CO)O1)O.O.O |ha:0,1,13,14,15,16,17,18,19,20,21,22,hb:0,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC(O)C(O)C(O)C(O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C(O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C(O)C(O)C(O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C(O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C([H])(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C([O-])=O)O1)O)C([O-])=O)C)(C)C(=O)O.[K+].[K+] |ha:32,33,34,35,36,37,38,39,40,41,54,55,hb:37,38,39,40,41,42,43,44,45,46,60,61|
-decomposed molecule: [O-]C%91C1OC(O%92)C(O%93)C(O)C1O.[*:9]=%91.[*:5]%93.[*:1]%92 |$;;;;;;;;;;;;_R9;_R5;_R1$,RG:_R1={CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={[O-]C(=O)C1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93[O-].[*:9]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R9;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91([H])CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91([H])CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: [O-]C(=O)C1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #9
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(OCC)C(O)C(C(O)C(CO)O1)O |ha:0,1,4,5,6,7,8,9,10,11,12,13,hb:0,3,4,5,6,7,8,9,10,11,12,13|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CC%91.[*:1]%91 |$;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C.[*:1]%91 |$;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
+  fragment #0: C%91C.[*:1]%91 |$;;_AP1$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O |ha:11,12,13,14,15,16,17,29,30,31,32,33,hb:12,13,14,15,16,17,30,31,32,33,34,35|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O%92)C(CO)O1)O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(O)(COC2C(O)C(C(O)C(CO)O2)O)C(O)C(C(CO)O1)O |ha:3,4,5,6,7,8,9,10,11,12,13,14,hb:3,4,5,6,7,8,9,10,11,12,13,14|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC1OC(O)(C%91)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1(O)(C%91)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC(O)(C%91)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1(O)(C%91)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O)Oc1ccc([N+]([O-])=O)cc1 |ha:0,1,2,3,4,5,6,7,8,20,21,22,hb:0,1,2,3,4,5,6,7,20,21,22,23|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO%91)O1)O)O%92.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5COS(=O)(=O)c5ccc(C)cc5)OC5C(O)C(O)C(OC5COS(=O)(=O)c5ccc(C)cc5)OC5C(O)C(O)C(OC5COS(=O)(=O)c5ccc(C)cc5)OC5C(O)C(O)C(OC5COS(=O)(=O)c5ccc(C)cc5)O1)O)OC4COS(=O)(=O)c1ccc(C)cc1)O)OC3COS(=O)(=O)c1ccc(C)cc1)O)OC2COS(=O)(=O)c1ccc(C)cc1)O |ha:0,1,2,3,4,5,100,132,133,134,135,146,hb:0,1,2,3,4,108,144,145,146,147,148,160|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R7={Cc1ccc(cc1)S(=O)(=O)OCC1OC(OC2C(COS(=O)(=O)c3ccc(C)cc3)OC(OC3C(COS(=O)(=O)c4ccc(C)cc4)OC%91C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COS(=O)(=O)c2ccc(C)cc2)C(OC2OC(COS(=O)(=O)c3ccc(C)cc3)C(OC3OC(COS(=O)(=O)c4ccc(C)cc4)C%92C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COS(=O)(=O)c5ccc(C)cc5)O4)OC4C(O)C(O)C(C(COS(=O)(=O)c5ccc(C)cc5)O4)OC4C(O)C(O)C%92C(COS(=O)(=O)c5ccc(C)cc5)O4)C(COS(=O)(=O)c4ccc(C)cc4)O3)O)C(COS(=O)(=O)c3ccc(C)cc3)O2)O)C(COS(=O)(=O)c2ccc(C)cc2)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: Cc1ccc(cc1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: S%91(=O)(=O)c1ccc(C)cc1.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: Cc1ccc(cc1)S(=O)(=O)OCC1OC(OC2C(COS(=O)(=O)c3ccc(C)cc3)OC(OC3C(COS(=O)(=O)c4ccc(C)cc4)OC%91C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COS(=O)(=O)c2ccc(C)cc2)C(OC2OC(COS(=O)(=O)c3ccc(C)cc3)C(OC3OC(COS(=O)(=O)c4ccc(C)cc4)C%92C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COS(=O)(=O)c5ccc(C)cc5)O4)OC4C(O)C(O)C(C(COS(=O)(=O)c5ccc(C)cc5)O4)OC4C(O)C(O)C%92C(COS(=O)(=O)c5ccc(C)cc5)O4)C(COS(=O)(=O)c4ccc(C)cc4)O3)O)C(COS(=O)(=O)c3ccc(C)cc3)O2)O)C(COS(=O)(=O)c2ccc(C)cc2)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(OC2OC(C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(COC(=O)C)OC(OC(=O)C)C(OC(=O)C)C1OC(=O)C |ha:0,1,25,26,27,31,32,33,37,38,42,43,hb:0,25,26,27,31,32,33,37,38,42,43,44|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R2={CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:2]%91.[*:3]%92.[*:4]%95.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #2
-  fragment #0: CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)O1)OC5CO)O)OC4CO)O)OC3CO)O)OC2COS(=O)(=O)c1c(C)cc(C)cc1C)O |ha:0,1,2,3,4,5,67,83,84,85,86,99,hb:0,1,2,3,4,71,90,91,92,93,94,108|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={Cc1cc(C)c(c(C)c1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={S%91(=O)(=O)c1c(C)cc(C)cc1C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: Cc1cc(C)c(c(C)c1)S%91(=O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: S%91(=O)(=O)c1c(C)cc(C)cc1C.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O)O |ha:0,1,2,3,4,5,60,72,73,74,75,98,hb:0,1,2,3,4,64,78,79,80,81,82,107|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C([H])(CCC21C)OC1OC(C(O)C(O)C1OC1C(O)C(C(O)C(C(=O)O)O1)O)C([O-])=O)C)(C)C(=O)O.[NH4+] |ha:32,33,34,35,36,37,38,39,40,41,54,55,hb:37,38,39,40,41,42,43,44,45,46,60,61|
-decomposed molecule: [O-]C%91C1OC(O%92)C(O%93)C(O)C1O.[*:9]=%91.[*:5]%93.[*:1]%92 |$;;;;;;;;;;;;_R9;_R5;_R1$,RG:_R1={CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={OC1C(O)C%91OC(C1O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O)C(O)C1O%92)C%93[O-].[*:9]=%93.[*:1]%91.[*:5]%92 |$;;;;;;;;;;;;_R9;_R1;_R5$,RG:_R1={C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91([H])CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1(C)C%91CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C12([H])C(=O)C=C3C4([H])CC(CCC4(CCC3(C)C1(C)CCC1([H])C(C)(C)C%91([H])CCC21C)C)(C)C(=O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: OC1C(O)C%91OC(C1O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(C(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #9
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(OC(C(O)C(O)C1O)O)C(O)C(=O)O[Zn]OC(=O)C(O)C1OC(C(O)C(O)C1O)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC%91C1OC(O)C(O)C(O)C1O.[*:9]%91 |$;;;;;;;;;;;;_R9$,RG:_R9={OC1OC(C(O)C(O)C1O)C(O)C(=O)O[Zn]OC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(OC(C(O)C(O)C1O)O)C%91O.[*:9]%91 |$;;;;;;;;;;;;_R9$,RG:_R9={C%91(=O)O[Zn]OC(=O)C(O)C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #9
-  fragment #0: OC1OC(C(O)C(O)C1O)C(O)C(=O)O[Zn]OC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)O[Zn]OC(=O)C(O)C1OC(C(O)C(O)C1O)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OC(C(OCC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C)OC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C |ha:0,1,2,3,4,9,10,14,15,19,20,24,hb:0,1,2,3,8,9,13,14,15,19,20,24|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={CC(=O)C%91.[*:1]%91 |$;;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(OC(C(O%91)C(O%92)C1O%93)CO%94)O%95.[*:2]%91.[*:3]%94.[*:4]%92.[*:1]%95.[*:5]%93 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91C(=O)C.[*:1]%91 |$;;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC(=O)C%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91C(=O)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC(=O)CCC(=O)O)C(C(OC(=O)CCC(=O)O)C6OC(=O)CCC(=O)O)OC6OC(COC(=O)CCC(=O)O)C(C(OC(=O)CCC(=O)O)C6OC(=O)CCC(=O)O)OC6OC(COC(=O)CCC(=O)O)C(C(OC(=O)CCC(=O)O)C6OC(=O)CCC(=O)O)OC(OC1COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C2OC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C5OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C3OC(=O)CCC(=O)O)COC(=O)CCC(=O)O |ha:0,1,112,113,114,115,116,117,125,126,134,135,hb:0,115,116,117,118,119,120,128,129,137,138,139|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|},_R4={OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|},_R5={OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|},_R7={OC(=O)CCC(=O)OC1C(OC(=O)CCC(O)=O)C(OC(COC(=O)CCC(O)=O)C1OC1OC(COC(=O)CCC(O)=O)C(OC2OC(COC(=O)CCC(O)=O)C%91C(OC(=O)CCC(O)=O)C2OC(=O)CCC(O)=O)C(OC(=O)CCC(O)=O)C1OC(=O)CCC(O)=O)OC1C(OC(=O)CCC(O)=O)C(OC(=O)CCC(O)=O)C(OC1COC(=O)CCC(O)=O)OC1C(OC(=O)CCC(O)=O)C(OC(=O)CCC(O)=O)C(OC2C(OC(=O)CCC(O)=O)C(OC(=O)CCC(O)=O)C%92OC2COC(=O)CCC(O)=O)OC1COC(=O)CCC(O)=O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC(=O)CCC(=O)O)C(C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)OC4OC(COC(=O)CCC(=O)O)C(C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)OC4OC(COC(=O)CCC(=O)O)C%92C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C3OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C2OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C1OC(=O)CCC(=O)O)COC(=O)CCC(=O)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC(=O)CCC(=O)OC1C(OC(=O)CCC(O)=O)C(OC(COC(=O)CCC(O)=O)C1OC1OC(COC(=O)CCC(O)=O)C(OC2OC(COC(=O)CCC(O)=O)C%91C(OC(=O)CCC(O)=O)C2OC(=O)CCC(O)=O)C(OC(=O)CCC(O)=O)C1OC(=O)CCC(O)=O)OC1C(OC(=O)CCC(O)=O)C(OC(=O)CCC(O)=O)C(OC1COC(=O)CCC(O)=O)OC1C(OC(=O)CCC(O)=O)C(OC(=O)CCC(O)=O)C(OC2C(OC(=O)CCC(O)=O)C(OC(=O)CCC(O)=O)C%92OC2COC(=O)CCC(O)=O)OC1COC(=O)CCC(O)=O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC(=O)CCC(=O)O)C(C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)OC4OC(COC(=O)CCC(=O)O)C(C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)OC4OC(COC(=O)CCC(=O)O)C%92C(OC(=O)CCC(=O)O)C4OC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C3OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C2OC(=O)CCC(=O)O)COC(=O)CCC(=O)O)C(OC(=O)CCC(=O)O)C1OC(=O)CCC(=O)O)COC(=O)CCC(=O)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(C(O)C(C(O*)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |$;;;;;;Pol;;;;;;;;;;;;;;;;;$,ha:0,1,2,3,4,5,7,8,9,10,11,12,hb:0,1,2,3,4,6,7,8,9,10,11,12|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={*%91.[*:1]%91 |$Pol;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={*%91.[*:1]%91 |$Pol;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: *%91.[*:1]%91 |$Pol;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OC2OC(C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(COC(=O)C)OC(N=[N+]=[N-])C(OC(=O)C)C1OC(=O)C |ha:1,2,3,4,5,6,10,11,15,16,20,21,hb:1,2,3,4,5,9,10,14,15,16,20,21|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC(=O)OC1C%91C(COC(C)=O)OC(N=[N+]=[N-])C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91C(COC(=O)C)OC(N=[N+]=[N-])C(OC(=O)C)C1OC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)OC1C%91C(COC(C)=O)OC(N=[N+]=[N-])C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(COC(=O)C)OC(N=[N+]=[N-])C(OC(=O)C)C1OC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(C(O)C(C(OC2C(O)C(C(O)OC2CO)O)OC1CO)O)OC1OC(C(NC2C(O)C(C(O)C(CO)=C2)O)C(O)C1O)C |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={CC1OC%91C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91OC(C(NC2C(O)C(C(O)C(CO)=C2)O)C(O)C1O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC(O)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC1OC%91C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(NC2C(O)C(C(O)C(CO)=C2)O)C(O)C1O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(=O)OC([H])(C(O)CO)C=1O)OC1C(O)C(C(O)C(CO)O1)O |ha:12,13,14,15,16,17,18,19,20,21,22,23,hb:13,14,15,16,17,18,19,20,21,22,23,24|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1=C%91C(=O)OC1C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91C(=O)OC([H])(C(O)CO)C=1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1=C%91C(=O)OC1C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(=O)OC([H])(C(O)CO)C=1O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 C1(COS([O-])(=O)=O)(OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O)OC1OC(C(OS([O-])(=O)=O)C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |ha:27,28,29,30,31,32,37,38,43,44,49,50,hb:28,29,30,31,32,37,38,43,44,45,50,51|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={[O-]S(=O)(=O)OC1C(OS([O-])(=O)=O)C%91(COS([O-])(=O)=O)OC1COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COS([O-])(=O)=O)OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R5={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]S(=O)(=O)OC1C(OS([O-])(=O)=O)C%91(COS([O-])(=O)=O)OC1COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COS([O-])(=O)=O)OC(C(OS([O-])(=O)=O)C1OS([O-])(=O)=O)COS([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #5
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
 C1(OP(c2cc(cc(C)c2)C)c2cc(cc(C)c2)C)C(OC(=O)c2ccccc2)C(OC(COC(=O)c2ccccc2)C1OP(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C)OC |ha:0,1,19,20,29,30,31,32,33,42,43,61,hb:0,20,21,31,32,33,34,35,45,46,47,67|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={Cc1cc(C)cc(c1)P%91c1cc(C)cc(C)c1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R3={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={Cc1cc(C)cc(c1)P%91c1cc(C)cc(C)c1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={P%91(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R4={P%91(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #2
-  fragment #0: Cc1cc(C)cc(c1)P%91c1cc(C)cc(C)c1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: P%91(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: Cc1cc(C)cc(c1)P%91c1cc(C)cc(C)c1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: P%91(c1cc(cc(C)c1)C)c1cc(cc(C)c1)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)OC4CO)O)OC3CO)O)OC2COC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O)O |ha:0,1,2,3,4,5,50,61,62,63,64,87,hb:0,1,2,3,4,53,66,67,68,69,70,95|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 [14CH]1(OP(=O)(O)O)C(O)C(C(O)C(CO)O1)O |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: OC1C(CO)O[14CH](O%91)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: [14CH]1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1O[14CH](O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
 C1(N(C(=O)C)S([O-])(=O)=O)C(C(C(CO)OC1OC1C(O)C(C(OC2C(O)C(OC(OC3C(O)C(C(O*)OC3C([O-])=O)O)C2N(C(=O)C)S([O-])(=O)=O)CO)OC1C([O-])=O)O)O)OC1C(O)C(C(OC2OC(C(O)C(O*)C2N(C(=O)C)S([O-])(=O)=O)CO)C(C([O-])=O)O1)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;;;;;;$,ha:16,17,18,19,20,21,22,54,55,56,57,59,hb:17,18,19,20,21,22,56,57,58,59,60,62|
-decomposed molecule: [O-]C%91C1OC(O%92)C(O)C(O)C1O%93.[*:9]=%91.[*:2]%93.[*:1]%92 |$;;;;;;;;;;;;_R9;_R2;_R1$,RG:_R1={CC(=O)N(C1C%91C(O)C(CO)OC1OC1C(OC(O*)C(O)C1O)C([O-])=O)S([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;_AP1$|},_R2={CC(=O)N(C1C%91OC(CO)C(O)C1OC1OC(C(OC2OC(CO)C(O)C(O*)C2N(C(C)=O)S([O-])(=O)=O)C(O)C1O)C([O-])=O)S([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O%92)OC1C%93[O-])O.[*:9]=%93.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;_R9;_R2;_R1$,RG:_R1={C1%91C(O)C(OC(OC2C(O)C(C(O*)OC2C([O-])=O)O)C1N(C(=O)C)S([O-])(=O)=O)CO.[*:1]%91 |$;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C1(N(C(=O)C)S([O-])(=O)=O)C(C(C(CO)OC%911)O)OC1C(O)C(C(OC2OC(C(O)C(O*)C2N(C(=O)C)S([O-])(=O)=O)CO)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)N(C1C%91C(O)C(CO)OC1OC1C(OC(O*)C(O)C1O)C([O-])=O)S([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(OC(OC2C(O)C(C(O*)OC2C([O-])=O)O)C1N(C(=O)C)S([O-])(=O)=O)CO.[*:1]%91 |$;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC(=O)N(C1C%91OC(CO)C(O)C1OC1OC(C(OC2OC(CO)C(O)C(O*)C2N(C(C)=O)S([O-])(=O)=O)C(O)C1O)C([O-])=O)S([O-])(=O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(N(C(=O)C)S([O-])(=O)=O)C(C(C(CO)OC%911)O)OC1C(O)C(C(OC2OC(C(O)C(O*)C2N(C(=O)C)S([O-])(=O)=O)CO)C(C([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #9
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(C(OCCCCCCCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,22,23,24,25,26,27,hb:0,1,2,3,4,21,22,23,24,25,26,27|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(COP(=O)(O)OP([O-])(=O)O[14CH]2[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O2)O)O1)O)N1C=CC(=O)NC1=O.[NH4+] |ha:14,15,16,17,18,19,20,21,22,23,24,25,hb:14,15,16,17,18,19,20,21,22,23,24,25|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1(C(O)C(C(COP(=O)(O)OP%91([O-])=O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: [O-]P%91(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C(O)C(C(COP(=O)(O)OP%91([O-])=O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 [14CH]1(OP([O-])(=O)O)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[K+] |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: [14CH]1(O%91)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: [O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|
 [n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP(=O)(O)OP([O-])(=O)O[14CH]2[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O2)O)O1)O.[NH4+] |ha:24,25,26,27,28,29,30,31,32,33,34,35,hb:26,27,28,29,30,31,32,33,34,35,36,37|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={Nc1[n]c[n]c2c1[n]c[n]2C1OC(COP(O)(=O)OP%91([O-])=O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP(=O)(O)OP%91([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: Nc1[n]c[n]c2c1[n]c[n]2C1OC(COP(O)(=O)OP%91([O-])=O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: [n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP(=O)(O)OP%91([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(CO)(C(O)C(C(C([3H])([3H])O)O1)O)OC1C(O)C(C(O)C(C([3H])([3H])O)O1)O |ha:13,14,15,16,17,18,19,20,21,24,25,26,hb:14,15,16,17,18,19,20,21,24,25,26,27|
-decomposed molecule: OC1C(O)C(OC(O%91)C1O)C%92%93O.[*:9]%92.[*:8]%93.[*:1]%91 |$;;;;;;;;;;;;_R9;_R8;_R1$,RG:_R1={[3H]C([3H])(O)C1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R8={[3H]%91.[*:1]%91 |$;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(C%92%93O)O1)O.[*:9]%92.[*:8]%93.[*:1]%91 |$;;;;;;;;;;;;_R9;_R8;_R1$,RG:_R1={C1%91(CO)C(O)C(C(C([3H])([3H])O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|},_R8={[3H]%91.[*:1]%91 |$;_AP1$|},_R9={[3H]%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [3H]C([3H])(O)C1OC%91(CO)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(C([3H])([3H])O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
   RGROUP #8
   fragment #0: [3H]%91.[*:1]%91 |$;_AP1$|
   RGROUP #9
   fragment #0: [3H]%91.[*:1]%91 |$;_AP1$|
 c12C=CC(=O)Oc1cc(c(OC1C(O)C(C(O)C(CO)O1)O)c2)O |ha:10,11,12,13,14,15,16,17,18,19,20,21,hb:11,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={Oc1cc2OC(=O)C=Cc2cc%911.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c12C=CC(=O)Oc1cc(c%91c2)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: Oc1cc2OC(=O)C=Cc2cc%911.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c12C=CC(=O)Oc1cc(c%91c2)O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 [Si](C(C)(C)C)(OCC1C(O)C(C(O)C(OC)O1)O)(c1ccccc1)c1ccccc1 |ha:5,6,7,8,9,10,11,12,13,14,16,17,hb:5,6,7,8,9,10,11,12,13,15,16,17|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R3={CC(C)(C)[Si]%91(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91CC1C(O)C(C(O)C(O%92)O1)O.[*:3]%91.[*:1]%92 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R3={[Si]%91(C(C)(C)C)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)(C)[Si]%91(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: [Si]%91(C(C)(C)C)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
 C1(OC(=O)CCCCC)C(OC(=O)CCCCC)C(OC(COC(=O)CCCCC)C1OC(=O)CCCCC)OC |ha:0,1,9,10,18,19,20,21,22,30,31,39,hb:0,8,9,17,18,19,20,21,29,30,31,39|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={CCCCCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|},_R3={CCCCCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|},_R4={CCCCCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|},_R5={CCCCCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #2
-  fragment #0: CCCCCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CCCCCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CCCCCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CCCCCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCC.[*:1]%91 |$;;;;;;;_AP1$|
 [Si](C(C)(C)C)(OCC1OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)OC)(c1ccccc1)c1ccccc1 |ha:5,6,7,8,9,10,11,15,16,20,21,25,hb:5,6,7,8,9,10,14,15,19,20,21,25|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC(C)(C)[Si]%91(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: O%91CC1OC(C(O%92)C(O%93)C1O%94)O%95.[*:2]%94.[*:3]%91.[*:4]%93.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={[Si]%91(C(C)(C)C)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)(C)[Si]%91(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: [Si]%91(C(C)(C)C)(c1ccccc1)c1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 [n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP(=O)(OP([O-])(=O)O)O[14CH]2[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O2)O)O1)O.[NH4+] |ha:24,25,26,27,28,29,30,31,32,33,34,35,hb:26,27,28,29,30,31,32,33,34,35,36,37|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={Nc1[n]c[n]c2c1[n]c[n]2C1OC(COP%91(=O)OP([O-])(O)=O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP%91(=O)OP([O-])(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: Nc1[n]c[n]c2c1[n]c[n]2C1OC(COP%91(=O)OP([O-])(O)=O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: [n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP%91(=O)OP([O-])(=O)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 [14CH]1([14CH](O)[14CH]([14CH](O)OC1[14CH2]O)O)O[14CH]1[14CH](O)C([14CH](O)[14CH]([14CH2]O)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: O[14CH]1[14CH](O)OC([14CH2]O)[14CH](O%91)[14CH]1O.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={O[14CH2][14CH]1O[14CH]%91[14CH](O)C(O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: [14CH]1([14CH](O)[14CH]([14CH](O)OC1[14CH2]O)O)O%91.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={[14CH]1%91[14CH](O)C([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: O[14CH2]C1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #2
-  fragment #0: O[14CH2][14CH]1O[14CH]%91[14CH](O)C(O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: [14CH]1%91[14CH](O)C([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OC2OC(C(OC3OC(C(OC4C(O)C(C(O)C(C(=O)NC5=C(O)CCC5=O)O4)O)C(O)C3NC(=O)C)C)C(O)C2NC(=O)C)COC2C(O)C(C(O)C(CO)O2)O)C(OC(=O)N)C(C(C(=O)O)OC1OP(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C)(O)C |ha:0,1,59,60,64,65,66,68,69,70,71,107,hb:0,63,64,68,69,70,72,73,74,75,76,112|
-decomposed molecule: OC%91C1OC(O%92)C(O%93)C(O%94)C%951O.[*:13]%95.[*:9]=%91.[*:5]%93.[*:4]%94.[*:1]%92 |$;;;;;;;;;;;;_R13;_R9;_R5;_R4;_R1$,RG:_R1={CC(C)=CCCC(C)=CCC(=C)CCC(C)(C)C=CCCC(C)=CCOC(COP%91(O)=O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={NC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC%91C(NC(C)=O)C2O)C(NC(C)=O)C(O)C1OC1OC(C(O)C(O)C1O)C(=O)NC1C(=O)CCC=1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|},_R13={C%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C%93(C(C%94O)OC1O%95)O.[*:13]%93.[*:9]=%94.[*:4]%92.[*:1]%95.[*:5]%91 |$;;;;;;;;;;;;_R13;_R9;_R4;_R1;_R5$,RG:_R1={P%91(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R4={C%91(=O)N.[*:1]%91 |$;;;_AP1$|},_R5={C1%91OC(C(OC2OC(C(OC3C(O)C(C(O)C(C(=O)NC4=C(O)CCC4=O)O3)O)C(O)C2NC(=O)C)C)C(O)C1NC(=O)C)COC1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|},_R13={C%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(C)=CCCC(C)=CCC(=C)CCC(C)(C)C=CCCC(C)=CCOC(COP%91(O)=O)C(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: P%91(=O)(O)OCC(C(=O)O)OCC=C(C)CCC=CC(C)(C)CCC(=C)CC=C(C)CCC=C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: NC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)N.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC%91C(NC(C)=O)C2O)C(NC(C)=O)C(O)C1OC1OC(C(O)C(O)C1O)C(=O)NC1C(=O)CCC=1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3C(O)C(C(O)C(C(=O)NC4=C(O)CCC4=O)O3)O)C(O)C2NC(=O)C)C)C(O)C1NC(=O)C)COC1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #9
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
   RGROUP #13
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
 C1(C(O)OC(CO)C(O)C1O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(CO)OC(O)C(O%91)C1O.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)OC(CO)C(O)C1O)O%91.[*:5]%91 |$;;;;;;;;;;;;_R5$,RG:_R5={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 [14CH]1([14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O)O[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={O[14CH2][14CH]1O[14CH]%91[14CH](O)[14CH](O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: [14CH]1([14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[14CH]1%91[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: O[14CH2][14CH]1O[14CH]%91[14CH](O)[14CH](O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: [14CH]1%91[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(Oc2ccc([N+]([O-])=O)cc2Cl)OC1CO)O)OC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O |ha:0,1,2,3,4,5,16,17,18,19,20,21,hb:0,1,2,3,4,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91c(Cl)c1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R2={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1Cl.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91c(Cl)c1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1Cl.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OCCC2CCCCC2)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,14,15,16,17,18,19,hb:0,1,2,3,4,14,15,16,17,18,19,20|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CC1CCCCC1.[*:1]%91 |$;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CC1CCCCC1.[*:1]%91 |$;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91CC1CCCCC1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OCCCCCCC2CCCCC2)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,18,19,20,21,22,23,hb:0,1,2,3,4,18,19,20,21,22,23,24|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCC1CCCCC1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCC1CCCCC1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91CCCCCC1CCCCC1.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OCC2CCCCC2)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,13,14,15,16,17,18,hb:0,1,2,3,4,13,14,15,16,17,18,19|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91C1CCCCC1.[*:1]%91 |$;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91C1CCCCC1.[*:1]%91 |$;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91C1CCCCC1.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(SCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:21,22,23,24,25,26,27,28,29,30,31,32,hb:22,23,24,25,26,27,28,29,30,31,32,33|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCCCCSC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91C(O)C(C(SCCCCCCCCCC)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCSC1OC(CO)C%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(SCCCCCCCCCC)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OCCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(O)C(CO)O1)O)Oc1ccc([N+]([O-])=O)cc1Cl |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91c(Cl)c1.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)C(CO)O1)O)O%91.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1Cl.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91c(Cl)c1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1Cl.[*:1]%91 |$;;;;;;;;;;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5COS([O-])(=O)=O)OC5C(O)C(O)C(OC5COS([O-])(=O)=O)OC5C(O)C(O)C(OC5COS([O-])(=O)=O)O1)OC4COS([O-])(=O)=O)O)OC3COS([O-])(=O)=O)O)OC2COS([O-])(=O)=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |ha:0,1,2,3,4,5,62,81,82,83,84,89,hb:0,1,2,3,4,65,86,87,88,89,90,95|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={[O-]S(=O)(=O)OCC1OC(OC2C(COS([O-])(=O)=O)OC(OC3C(COS([O-])(=O)=O)OC(OC4C(COS([O-])(=O)=O)OC%91C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COS([O-])(=O)=O)C%92C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(COS([O-])(=O)=O)O3)OC3C(O)C(O)C(C(COS([O-])(=O)=O)O3)OC3C(O)C(O)C%92C(COS([O-])(=O)=O)O3)O)C(COS([O-])(=O)=O)O2)O)C(COS([O-])(=O)=O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: [O-]S(=O)(=O)OCC1OC(OC2C(COS([O-])(=O)=O)OC(OC3C(COS([O-])(=O)=O)OC(OC4C(COS([O-])(=O)=O)OC%91C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COS([O-])(=O)=O)C%92C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(COS([O-])(=O)=O)O3)OC3C(O)C(O)C(C(COS([O-])(=O)=O)O3)OC3C(O)C(O)C%92C(COS([O-])(=O)=O)O3)O)C(COS([O-])(=O)=O)O2)O)C(COS([O-])(=O)=O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(OC(=O)C)C(OC(=O)C)C(OC(OC(=N)C(Cl)(Cl)Cl)C1OC(=O)C)C(=O)OC |ha:0,1,5,6,10,11,12,13,20,21,25,27,hb:0,4,5,9,10,11,12,19,20,21,25,27|
-decomposed molecule: [*:9]=C(O%91)C1OC(O%92)C(O%93)C(O%94)C1O%95.[*:5]%93.[*:4]%94.[*:3]%91.[*:2]%95.[*:1]%92 |$_R9;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={N=C%91C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(O%93)C1O%94)C%95O%96.[*:9]=%95.[*:2]%92.[*:3]%96.[*:4]%91.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R9;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=N)C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: N=C%91C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91(=N)C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #9
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(C(O)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O.S([O-])([O-])(=O)=O.[Mg+2] |ha:0,1,2,3,4,5,6,7,8,9,10,11,hb:0,1,2,3,4,5,6,7,8,9,10,11|
-decomposed molecule: OC1C(O)OC(CO)C(O%91)C1O.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O)OC1CO)O)O%91.[*:2]%91 |$;;;;;;;;;;;;_R2$,RG:_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(NC(=O)CNC(=O)CC(=O)N*)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |$;;;;;;;;;;;;;;;;X;;;;;;;;;;;;;;;;;$,ha:22,23,24,25,26,27,28,29,30,31,32,33,hb:23,24,25,26,27,28,29,30,31,32,33,34|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC1OC(NC(=O)CNC(=O)CC(=O)N*)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;;;;;;X;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91C(O)C(C(NC(=O)CNC(=O)CC(=O)N*)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;X;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC1OC(NC(=O)CNC(=O)CC(=O)N*)C(O)C(O)C%911.[*:1]%91 |$;;;;;;;;;;;;;;;;X;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(NC(=O)CNC(=O)CC(=O)N*)OC1CO)O.[*:1]%91 |$;;;;;;;;;;;;;;;;X;;;;;;_AP1$|
 C1(COC(=O)C)(OC(C(OC(=O)C(C)C)C1OC(=O)C(C)C)COC(=O)C(C)C)OC1OC(C(OC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C)COC(=O)C(C)C |ha:29,30,31,32,33,34,40,41,47,48,52,53,hb:30,31,32,33,34,40,41,47,48,49,53,54|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC(=O)OCC1%91OC(COC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|},_R3={CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|},_R4={CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COC(=O)C)OC(C(OC(=O)C(C)C)C1OC(=O)C(C)C)COC(=O)C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|},_R3={C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|},_R4={C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC(=O)OCC1%91OC(COC(=O)C(C)C)C(OC(=O)C(C)C)C1OC(=O)C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)C)OC(C(OC(=O)C(C)C)C1OC(=O)C(C)C)COC(=O)C(C)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC(C)C%91=O.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91(=O)C(C)C.[*:1]%91 |$;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(OP(=O)(O)O)C(CO)OC(OC2COCC2OP(=O)(O)O)C(C1OP(=O)(O)O)O.N(CC)(CC)CC |ha:0,1,6,7,8,9,10,11,22,23,24,29,hb:0,5,6,7,8,9,10,22,23,24,25,30|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O%93.[*:4]%93.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R4;_R2;_R1$,RG:_R1={OP(O)(=O)OC1COCC%911.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R2={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO)OC(O%92)C(C1O%93)O.[*:2]%91.[*:4]%93.[*:1]%92 |$;;;;;;;;;;;;_R2;_R4;_R1$,RG:_R1={C1%91COCC1OP(=O)(O)O.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R2={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|},_R4={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OP(O)(=O)OC1COCC%911.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: C1%91COCC1OP(=O)(O)O.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
 C1(OC2OC(C(OP(=O)(O)O)C(OP(=O)(O)O)C2O)CO)C(CO)OC(C1OP(=O)(O)O)OC.N(CC)(CC)CC |ha:1,2,3,4,5,6,11,12,17,18,19,20,hb:1,2,3,4,5,10,11,16,17,18,19,20|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O%93.[*:4]%93.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R4;_R2;_R1$,RG:_R1={COC1OC(CO)C%91C1OP(O)(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|},_R2={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O)CO.[*:2]%92.[*:4]%93.[*:1]%91 |$;;;;;;;;;;;;_R2;_R4;_R1$,RG:_R1={C1%91C(CO)OC(C1OP(=O)(O)O)OC.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|},_R2={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|},_R4={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: COC1OC(CO)C%91C1OP(O)(O)=O.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(CO)OC(C1OP(=O)(O)O)OC.[*:1]%91 |$;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
 C1(C(O)C(C(OC(C(O)CO)C(O)C(O)C=O)OC1CO)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O |ha:0,1,2,3,4,5,17,18,19,20,21,22,hb:0,1,2,3,4,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={OCC(O)C%91C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91(C(O)CO)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C%91C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(C(O)CO)C(O)C(O)C=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC(OCC2OC%91C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(CO)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(OCC(N)C(O)C=CCCCCCCCCCCCCC)C(O)C(C(O)C(CO)O1)O |ha:0,1,22,23,24,25,26,27,28,29,30,31,hb:0,21,22,23,24,25,26,27,28,29,30,31|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCCCCCCCC=CC(O)C(N)C%91.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C(N)C(O)C=CCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCCCC=CC(O)C(N)C%91.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C(N)C(O)C=CCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(OC2OC(C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(COC(=O)C)OC(OC(=O)C)C(OC(=O)C)C1OC(=O)C |ha:0,1,25,26,27,31,32,33,37,38,42,43,hb:0,25,26,27,31,32,33,37,38,42,43,44|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R2={CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:2]%91.[*:3]%92.[*:4]%95.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #2
-  fragment #0: CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5COS(=O)(=O)O)OC5C(O)C(O)C(OC5COS(=O)(=O)O)OC5C(O)C(O)C(OC5COS(=O)(=O)O)O1)OC4COS(=O)(=O)O)O)OC3COS(=O)(=O)O)O)OC2COS(=O)(=O)O)O |ha:0,1,2,3,4,5,62,81,82,83,84,89,hb:0,1,2,3,4,65,86,87,88,89,90,95|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OS%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={OC1C%91OC(COS(O)(=O)=O)C(OC2OC(COS(O)(=O)=O)C(OC3OC(COS(O)(=O)=O)C(OC4OC(COS(O)(=O)=O)C(OC5OC(COS(O)(=O)=O)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={S%91(=O)(=O)O.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(COS(=O)(=O)O)O3)OC3C(O)C(O)C(C(COS(=O)(=O)O)O3)OC3C(O)C(O)C%92C(COS(=O)(=O)O)O3)O)C(COS(=O)(=O)O)O2)O)C(COS(=O)(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OS%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91(=O)(=O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(COS(O)(=O)=O)C(OC2OC(COS(O)(=O)=O)C(OC3OC(COS(O)(=O)=O)C(OC4OC(COS(O)(=O)=O)C(OC5OC(COS(O)(=O)=O)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(COS(=O)(=O)O)O3)OC3C(O)C(O)C(C(COS(=O)(=O)O)O3)OC3C(O)C(O)C%92C(COS(=O)(=O)O)O3)O)C(COS(=O)(=O)O)O2)O)C(COS(=O)(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5COS(=O)(=O)O)OC5C(O)C(O)C(OC5COS(=O)(=O)O)OC5C(O)C(O)C(OC5COS(=O)(=O)O)OC5C(O)C(O)C(OC5COS(=O)(=O)O)O1)O)OC4COS(=O)(=O)O)O)OC3COS(=O)(=O)O)O)OC2COS(=O)(=O)O)O |ha:0,1,2,3,4,5,76,96,97,98,99,104,hb:0,1,2,3,4,80,102,103,104,105,106,111|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OS%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={OC1C%91OC(COS(O)(=O)=O)C(OC2OC(COS(O)(=O)=O)C(OC3OC(COS(O)(=O)=O)C(OC4OC(COS(O)(=O)=O)C(OC5OC(COS(O)(=O)=O)C(OC6OC(COS(O)(=O)=O)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={S%91(=O)(=O)O.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C%92C(COS(=O)(=O)O)O4)C(COS(=O)(=O)O)O3)O)C(COS(=O)(=O)O)O2)O)C(COS(=O)(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OS%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91(=O)(=O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(COS(O)(=O)=O)C(OC2OC(COS(O)(=O)=O)C(OC3OC(COS(O)(=O)=O)C(OC4OC(COS(O)(=O)=O)C(OC5OC(COS(O)(=O)=O)C(OC6OC(COS(O)(=O)=O)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C%92C(COS(=O)(=O)O)O4)C(COS(=O)(=O)O)O3)O)C(COS(=O)(=O)O)O2)O)C(COS(=O)(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6COS(=O)(=O)O)OC6C(O)C(O)C(OC6COS(=O)(=O)O)OC6C(O)C(O)C(OC6COS(=O)(=O)O)OC6C(O)C(O)C(OC6COS(=O)(=O)O)O1)OC5COS(=O)(=O)O)O)OC4COS(=O)(=O)O)O)OC3COS(=O)(=O)O)O)OC2COS(=O)(=O)O)O |ha:0,1,2,3,4,5,83,111,112,113,114,119,hb:0,1,2,3,4,87,118,119,120,121,122,127|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OS%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={OC1C%91OC(COS(O)(=O)=O)C(OC2OC(COS(O)(=O)=O)C(OC3OC(COS(O)(=O)=O)C(OC4OC(COS(O)(=O)=O)C(OC5OC(COS(O)(=O)=O)C(OC6OC(COS(O)(=O)=O)C(OC7OC(COS(O)(=O)=O)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={S%91(=O)(=O)O.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C%92C(COS(=O)(=O)O)O4)O)C(COS(=O)(=O)O)O3)O)C(COS(=O)(=O)O)O2)O)C(COS(=O)(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OS%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91(=O)(=O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(COS(O)(=O)=O)C(OC2OC(COS(O)(=O)=O)C(OC3OC(COS(O)(=O)=O)C(OC4OC(COS(O)(=O)=O)C(OC5OC(COS(O)(=O)=O)C(OC6OC(COS(O)(=O)=O)C(OC7OC(COS(O)(=O)=O)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C(C(COS(=O)(=O)O)O4)OC4C(O)C(O)C%92C(COS(=O)(=O)O)O4)O)C(COS(=O)(=O)O)O3)O)C(COS(=O)(=O)O)O2)O)C(COS(=O)(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(OC(=O)CCCCCCCCCCC)C(O)C(C(O)C(CO)O1)O |ha:0,1,15,16,17,18,19,20,21,22,23,24,hb:0,14,15,16,17,18,19,20,21,22,23,24|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91(=O)CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;_AP1$|
 C1(OC2OC(C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)COCc2ccccc2)C(OCc2ccccc2)OC(COCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1 |ha:0,1,41,42,50,51,52,53,61,62,70,71,hb:0,45,46,55,56,57,58,67,68,77,78,79|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C(OCc1ccccc1)C1OC%91C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)OC(CO%93)C(O%94)C1O%95.[*:2]%94.[*:3]%93.[*:4]%95.[*:1]%92.[*:5]%91 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C1%91OC(C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)COCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
@@ -62502,9 +62502,9 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #4
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: C(OCc1ccccc1)C1OC%91C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)COCc1ccccc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(OCc2ccccc2)C(OCc2ccccc2)C(OC(C(=O)OCc2ccccc2)C1OCc1ccccc1)OC |ha:0,1,9,10,18,19,20,21,23,31,32,40,hb:0,9,10,19,20,21,22,24,33,34,35,44|
-decomposed molecule: [*:9]=C(O%91)C1OC(O%92)C(O%93)C(O%94)C1O%95.[*:5]%93.[*:4]%94.[*:3]%91.[*:2]%95.[*:1]%92 |$_R9;;;;;;;;;;;;;_R5;_R4;_R3;_R2;_R1$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(C%93O%94)C1O%95)O%96.[*:9]=%93.[*:2]%95.[*:3]%94.[*:4]%91.[*:1]%96.[*:5]%92 |$;;;;;;;;;;;;_R9;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
@@ -62519,140 +62519,140 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #9
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C1(CO)C(O)C(C(O)C(O[14CH3])O1)O |ha:0,1,2,3,4,5,6,7,8,9,11,12,hb:0,1,2,3,4,5,6,7,8,10,11,12|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[14CH3]%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1(CO)C(O)C(C(O)C(O%91)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[14CH3]%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: [14CH3]%91.[*:1]%91 |$;_AP1$|
 [n]1([14cH][n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP([O-])(=O)OP([O-])(=O)OC2C(O)C(C(O)C(CO)O2)O)O1)O.[NH4+].[NH4+] |ha:24,25,26,27,28,29,30,31,32,33,34,35,hb:26,27,28,29,30,31,32,33,34,35,36,37|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={Nc1[n]c[n]c2c1[n][14cH][n]2C1OC(COP([O-])(=O)OP%91([O-])=O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[n]1([14cH][n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: Nc1[n]c[n]c2c1[n][14cH][n]2C1OC(COP([O-])(=O)OP%91([O-])=O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: [n]1([14cH][n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 [n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP([O-])(=O)OP([O-])(=O)O[14CH]2[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O2)O)O1)O.[NH4+].[NH4+] |ha:24,25,26,27,28,29,30,31,32,33,34,35,hb:26,27,28,29,30,31,32,33,34,35,36,37|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={Nc1[n]c[n]c2c1[n]c[n]2C1OC(COP([O-])(=O)OP%91([O-])=O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91[14CH]1[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: Nc1[n]c[n]c2c1[n]c[n]2C1OC(COP([O-])(=O)OP%91([O-])=O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: [n]1(c[n]c2c(N)[n]c[n]c12)C1C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 c1(c[nH]c2ccc(Br)c(Cl)c12)OC1C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O |ha:11,12,13,14,15,16,17,40,41,42,43,44,hb:13,14,15,16,17,18,43,44,45,46,47,48|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={Clc1c(Br)ccc2[nH]cc%91c21.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O%92)C(CO)O1)O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={c1%91c[nH]c2ccc(Br)c(Cl)c12.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: Clc1c(Br)ccc2[nH]cc%91c21.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: c1%91c[nH]c2ccc(Br)c(Cl)c12.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(CO)(OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO)OC1C(O)C(C(O)C(CO)O1)O.O |ha:22,23,24,25,26,27,28,29,30,31,32,33,hb:24,25,26,27,28,29,30,31,32,33,34,35|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OC1C(O)C(OC(CO)C1O)OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C1%91(CO)OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)OC(C(O)C1OC1C(O)C(C(O)C(CO)O1)O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(Oc2ccc([N+]([O-])=O)cc2)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,15,16,17,18,19,20,hb:0,1,2,3,4,15,16,17,18,19,20,21|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(OCCCCCCCCCCCC)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,18,19,20,21,22,23,hb:0,1,2,3,4,17,18,19,20,21,22,23|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={CCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={C%91CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CCCCCCCCCCCC%91.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91CCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5COP([O-])(=O)O)OC5C(O)C(O)C(OC5COP([O-])(=O)O)OC5C(O)C(O)C(OC5COP([O-])(=O)O)O1)OC4COP([O-])(=O)O)O)OC3COP([O-])(=O)O)O)OC2COP([O-])(=O)O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |ha:0,1,2,3,4,5,62,81,82,83,84,89,hb:0,1,2,3,4,65,86,87,88,89,90,95|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={[O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={[O-]P(O)(=O)OCC1OC(OC2C(COP([O-])(O)=O)OC(OC3C(COP([O-])(O)=O)OC(OC4C(COP([O-])(O)=O)OC%91C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COP([O-])(O)=O)C%92C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(COP([O-])(=O)O)O3)OC3C(O)C(O)C(C(COP([O-])(=O)O)O3)OC3C(O)C(O)C%92C(COP([O-])(=O)O)O3)O)C(COP([O-])(=O)O)O2)O)C(COP([O-])(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: [O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: [O-]P(O)(=O)OCC1OC(OC2C(COP([O-])(O)=O)OC(OC3C(COP([O-])(O)=O)OC(OC4C(COP([O-])(O)=O)OC%91C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COP([O-])(O)=O)C%92C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(COP([O-])(=O)O)O3)OC3C(O)C(O)C(C(COP([O-])(=O)O)O3)OC3C(O)C(O)C%92C(COP([O-])(=O)O)O3)O)C(COP([O-])(=O)O)O2)O)C(COP([O-])(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COCC)C(C(OCC)C6OCC)OC6OC(COCC)C(C(OCC)C6OCC)OC6OC(COCC)C(C(OCC)C6OCC)OC(OC1COCC)C(OCC)C2OCC)C(OCC)C5OCC)COCC)C(OCC)C4OCC)COCC)C(OCC)C3OCC)COCC |ha:0,1,67,68,69,70,71,72,75,76,79,80,hb:0,70,71,72,73,74,75,78,79,82,83,84|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R4={CC%91.[*:1]%91 |$;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|},_R7={CCOC1C%91OC(COCC)C(OC2OC(COCC)C(OC3OC(COCC)C(OC4OC(COCC)C(OC5OC(COCC)C(OC6OC(COCC)C%92C(OCC)C6OCC)C(OCC)C5OCC)C(OCC)C4OCC)C(OCC)C3OCC)C(OCC)C2OCC)C1OCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91C.[*:1]%91 |$;;_AP1$|},_R4={C%91C.[*:1]%91 |$;;_AP1$|},_R5={C%91C.[*:1]%91 |$;;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COCC)C(C(OCC)C4OCC)OC4OC(COCC)C(C(OCC)C4OCC)OC4OC(COCC)C%92C(OCC)C4OCC)C(OCC)C3OCC)COCC)C(OCC)C2OCC)COCC)C(OCC)C1OCC)COCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
+  fragment #0: C%91C.[*:1]%91 |$;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
+  fragment #0: C%91C.[*:1]%91 |$;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
+  fragment #0: C%91C.[*:1]%91 |$;;_AP1$|
   RGROUP #7
-  fragment #0: CCOC1C%91OC(COCC)C(OC2OC(COCC)C(OC3OC(COCC)C(OC4OC(COCC)C(OC5OC(COCC)C(OC6OC(COCC)C%92C(OCC)C6OCC)C(OCC)C5OCC)C(OCC)C4OCC)C(OCC)C3OCC)C(OCC)C2OCC)C1OCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COCC)C(C(OCC)C4OCC)OC4OC(COCC)C(C(OCC)C4OCC)OC4OC(COCC)C%92C(OCC)C4OCC)C(OCC)C3OCC)COCC)C(OCC)C2OCC)COCC)C(OCC)C1OCC)COCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC(C(OC3OC(C(OC4OC(C(OC5C(OCC)C(O)C(C(COCC)O5)OC5C(OCC)C(O)C(C(COCC)O5)OC5C(OCC)C(O)C(C(COCC)O5)O1)C(O)C4OCC)COCC)C(O)C3OCC)COCC)C(O)C2OCC)COCC |ha:0,1,2,3,4,59,80,81,82,83,86,87,hb:0,1,2,3,62,85,86,87,88,89,92,93|
-decomposed molecule: OC1C(O%91)C(O%92)OC(CO%93)C1O%94.[*:5]%91.[*:3]%93.[*:7]%94%92 |$;;;;;;;;;;;;_R5;_R3;_R7$,RG:_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|},_R7={CCOCC1OC%91C(OCC)C(O)C1OC1OC(COCC)C(OC2OC(COCC)C(OC3OC(COCC)C(OC4OC(COCC)C%92C(O)C4OCC)C(O)C3OCC)C(O)C2OCC)C(O)C1OCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(OC(C(O%91)C(O)C1O%92)CO%93)O%94.[*:7]%91%94.[*:3]%93.[*:5]%92 |$;;;;;;;;;;;;_R7;_R3;_R5$,RG:_R3={C%91C.[*:1]%91 |$;;_AP1$|},_R5={C%91C.[*:1]%91 |$;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC3COCC)OC3C(COCC)OC(C(OCC)C3O)OC3C(COCC)OC%92C(OCC)C3O)OCC)OC2COCC)OCC)OC1COCC)OCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
+  fragment #0: C%91C.[*:1]%91 |$;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
+  fragment #0: C%91C.[*:1]%91 |$;;_AP1$|
   RGROUP #7
-  fragment #0: CCOCC1OC%91C(OCC)C(O)C1OC1OC(COCC)C(OC2OC(COCC)C(OC3OC(COCC)C(OC4OC(COCC)C%92C(O)C4OCC)C(O)C3OCC)C(O)C2OCC)C(O)C1OCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC3COCC)OC3C(COCC)OC(C(OCC)C3O)OC3C(COCC)OC%92C(OCC)C3O)OCC)OC2COCC)OCC)OC1COCC)OCC.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6COP([O-])(=O)O)OC6C(O)C(O)C(OC6COP([O-])(=O)O)OC6C(O)C(O)C(OC6COP([O-])(=O)O)OC6C(O)C(O)C(OC6COP([O-])(=O)O)O1)OC5COP([O-])(=O)O)O)OC4COP([O-])(=O)O)O)OC3COP([O-])(=O)O)O)OC2COP([O-])(=O)O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |ha:0,1,2,3,4,5,83,111,112,113,114,119,hb:0,1,2,3,4,87,118,119,120,121,122,127|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={[O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={[O-]P(O)(=O)OCC1OC(OC2C(COP([O-])(O)=O)OC(OC3C(COP([O-])(O)=O)OC(OC4C(COP([O-])(O)=O)OC(OC5C(COP([O-])(O)=O)OC%91C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COP([O-])(O)=O)C(OC2OC(COP([O-])(O)=O)C%92C(O)C2O)C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(COP([O-])(=O)O)O4)OC4C(O)C(O)C(C(COP([O-])(=O)O)O4)OC4C(O)C(O)C(C(COP([O-])(=O)O)O4)OC4C(O)C(O)C%92C(COP([O-])(=O)O)O4)O)C(COP([O-])(=O)O)O3)O)C(COP([O-])(=O)O)O2)O)C(COP([O-])(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: [O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: [O-]P(O)(=O)OCC1OC(OC2C(COP([O-])(O)=O)OC(OC3C(COP([O-])(O)=O)OC(OC4C(COP([O-])(O)=O)OC(OC5C(COP([O-])(O)=O)OC%91C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COP([O-])(O)=O)C(OC2OC(COP([O-])(O)=O)C%92C(O)C2O)C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(COP([O-])(=O)O)O4)OC4C(O)C(O)C(C(COP([O-])(=O)O)O4)OC4C(O)C(O)C(C(COP([O-])(=O)O)O4)OC4C(O)C(O)C%92C(COP([O-])(=O)O)O4)O)C(COP([O-])(=O)O)O3)O)C(COP([O-])(=O)O)O2)O)C(COP([O-])(=O)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)OC5C(O)C(O)C(OC5COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)OC5C(O)C(O)C(OC5COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)OC5C(O)C(O)C(OC5COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)O1)O)OC4COC1C(O)C(C(OC4C(O)C(C(O)C(CO)O4)O)C(CO)O1)O)O)OC3COC1C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O1)O)O)OC2COC1C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O)O |ha:0,1,2,3,4,5,148,204,205,206,207,230,hb:0,1,2,3,4,160,222,223,224,225,226,251|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R7={OC1C%91OC(COC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(OC2OC(COC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(OC3OC(COC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(OC4OC(COC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C(OC5OC(COC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(OC6OC(COC7OC(CO)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)O4)OC4C(O)C(O)C(C(COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)O4)OC4C(O)C(O)C%92C(COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)O4)C(COC4C(O)C(C(OC5C(O)C(C(O)C(CO)O5)O)C(CO)O4)O)O3)O)C(COC3C(O)C(C(OC4C(O)C(C(O)C(CO)O4)O)C(CO)O3)O)O2)O)C(COC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OC1C(O)C(OC(CO)C1O)OC1C(CO)OC%91C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(O)C(CO)O2)O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(COC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(OC2OC(COC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(OC3OC(COC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(OC4OC(COC5OC(CO)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C(OC5OC(COC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(OC6OC(COC7OC(CO)C(OC8OC(CO)C(O)C(O)C8O)C(O)C7O)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)O4)OC4C(O)C(O)C(C(COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)O4)OC4C(O)C(O)C%92C(COC5C(O)C(C(OC6C(O)C(C(O)C(CO)O6)O)C(CO)O5)O)O4)C(COC4C(O)C(C(OC5C(O)C(C(O)C(CO)O5)O)C(CO)O4)O)O3)O)C(COC3C(O)C(C(OC4C(O)C(C(O)C(CO)O4)O)C(CO)O3)O)O2)O)C(COC2C(O)C(C(OC3C(O)C(C(O)C(CO)O3)O)C(CO)O2)O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(CO)(C(O)C(C(CO)O1)O)OC1C(O)C(C(O)C(COC2C(O)C(C(O)C(COC3C(O)C(C(O)C(COC4C(O)C(C(O)C(CO)O4)O)O3)O)O2)O)O1)O |ha:11,12,13,14,15,16,17,18,19,20,54,55,hb:12,13,14,15,16,17,18,19,20,57,58,59|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={OCC1OC(OCC2OC(OCC3OC%91C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(COC3C(O)C(C(O)C(CO)O3)O)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OC1C(O)C(CO)OC%911CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(CO)C(O)C(C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: OCC1OC(OCC2OC(OCC3OC%91C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(COC2C(O)C(C(O)C(COC3C(O)C(C(O)C(CO)O3)O)O2)O)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C1(OC(=O)C)C2OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COS([O-])(=O)=O)C(C(OC(=O)C)C6OC(=O)C)OC6OC(COS([O-])(=O)=O)C(C(OC(=O)C)C6OC(=O)C)OC6OC(COS([O-])(=O)=O)C(C(OC(=O)C)C6OC(=O)C)OC(OC2COS([O-])(=O)=O)C1OC(=O)C)C(OC(=O)C)C5OC(=O)C)COS([O-])(=O)=O)C(OC(=O)C)C4OC(=O)C)COS([O-])(=O)=O)C(OC(=O)C)C3OC(=O)C)COS([O-])(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |ha:0,1,5,6,84,85,86,87,88,89,94,95,hb:0,4,5,87,88,89,90,91,92,97,98,99|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R7={CC(=O)OC1C%91OC(COS([O-])(=O)=O)C(OC2OC(COS([O-])(=O)=O)C(OC3OC(COS([O-])(=O)=O)C(OC4OC(COS([O-])(=O)=O)C(OC5OC(COS([O-])(=O)=O)C(OC6OC(COS([O-])(=O)=O)C%92C(OC(C)=O)C6OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(O%93)C1O%94)CO%95.[*:7]%92%93.[*:3]%95.[*:4]%91.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COS([O-])(=O)=O)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COS([O-])(=O)=O)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COS([O-])(=O)=O)C%92C(OC(=O)C)C4OC(=O)C)C(OC(=O)C)C3OC(=O)C)COS([O-])(=O)=O)C(OC(=O)C)C2OC(=O)C)COS([O-])(=O)=O)C(OC(=O)C)C1OC(=O)C)COS([O-])(=O)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #7
-  fragment #0: CC(=O)OC1C%91OC(COS([O-])(=O)=O)C(OC2OC(COS([O-])(=O)=O)C(OC3OC(COS([O-])(=O)=O)C(OC4OC(COS([O-])(=O)=O)C(OC5OC(COS([O-])(=O)=O)C(OC6OC(COS([O-])(=O)=O)C%92C(OC(C)=O)C6OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COS([O-])(=O)=O)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COS([O-])(=O)=O)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COS([O-])(=O)=O)C%92C(OC(=O)C)C4OC(=O)C)C(OC(=O)C)C3OC(=O)C)COS([O-])(=O)=O)C(OC(=O)C)C2OC(=O)C)COS([O-])(=O)=O)C(OC(=O)C)C1OC(=O)C)COS([O-])(=O)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(C([O-])=O)(OCC2OC(C(O)C(O)C2OC2C(O)C(C(O)C(CO)O2)O)O)CC(C(NC(=O)C)C([H])(C(O)C(O)CO)O1)O.[Na+] |ha:4,5,6,7,8,9,10,11,12,13,14,26,hb:4,5,6,7,8,9,10,11,12,13,14,27|
-decomposed molecule: OC1C(O)OC(CO%91)C(O%92)C1O.[*:3]%91.[*:2]%92 |$;;;;;;;;;;;;_R3;_R2$,RG:_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={CC(=O)NC1C(OC%91(CC1O)C([O-])=O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91CC1OC(C(O)C(O)C1O%92)O.[*:2]%92.[*:3]%91 |$;;;;;;;;;;;;_R2;_R3$,RG:_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C1%91(C([O-])=O)CC(C(NC(=O)C)C([H])(C(O)C(O)CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC(=O)NC1C(OC%91(CC1O)C([O-])=O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(C([O-])=O)CC(C(NC(=O)C)C([H])(C(O)C(O)CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COS([O-])(=O)=O)C(C(OC)C6OC)OC6OC(COS([O-])(=O)=O)C(C(OC)C6OC)OC6OC(COS([O-])(=O)=O)C(C(OC)C6OC)OC(OC1COS([O-])(=O)=O)C(OC)C2OC)C(OC)C5OC)COS([O-])(=O)=O)C(OC)C4OC)COS([O-])(=O)=O)C(OC)C3OC)COS([O-])(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |ha:0,1,67,68,69,70,71,72,77,78,80,81,hb:0,70,71,72,73,74,75,80,81,83,84,85|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COC1C%91OC(COS([O-])(=O)=O)C(OC2OC(COS([O-])(=O)=O)C(OC3OC(COS([O-])(=O)=O)C(OC4OC(COS([O-])(=O)=O)C(OC5OC(COS([O-])(=O)=O)C(OC6OC(COS([O-])(=O)=O)C%92C(OC)C6OC)C(OC)C5OC)C(OC)C4OC)C(OC)C3OC)C(OC)C2OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C%92C(OC)C4OC)C(OC)C3OC)COS([O-])(=O)=O)C(OC)C2OC)COS([O-])(=O)=O)C(OC)C1OC)COS([O-])(=O)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #4
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COC1C%91OC(COS([O-])(=O)=O)C(OC2OC(COS([O-])(=O)=O)C(OC3OC(COS([O-])(=O)=O)C(OC4OC(COS([O-])(=O)=O)C(OC5OC(COS([O-])(=O)=O)C(OC6OC(COS([O-])(=O)=O)C%92C(OC)C6OC)C(OC)C5OC)C(OC)C4OC)C(OC)C3OC)C(OC)C2OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C(C(OC)C4OC)OC4OC(COS([O-])(=O)=O)C%92C(OC)C4OC)C(OC)C3OC)COS([O-])(=O)=O)C(OC)C2OC)COS([O-])(=O)=O)C(OC)C1OC)COS([O-])(=O)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5COS([O-])(=O)=O)OC5C(O)C(O)C(OC5COS([O-])(=O)=O)OC5C(O)C(O)C(OC5COS([O-])(=O)=O)OC5C(O)C(O)C(OC5COS([O-])(=O)=O)O1)O)OC4COS([O-])(=O)=O)O)OC3COS([O-])(=O)=O)O)OC2COS([O-])(=O)=O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |ha:0,1,2,3,4,5,76,96,97,98,99,104,hb:0,1,2,3,4,80,102,103,104,105,106,111|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={[O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={[O-]S(=O)(=O)OCC1OC(OC2C(COS([O-])(=O)=O)OC(OC3C(COS([O-])(=O)=O)OC%91C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COS([O-])(=O)=O)C(OC2OC(COS([O-])(=O)=O)C(OC3OC(COS([O-])(=O)=O)C%92C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COS([O-])(=O)=O)O4)OC4C(O)C(O)C(C(COS([O-])(=O)=O)O4)OC4C(O)C(O)C%92C(COS([O-])(=O)=O)O4)C(COS([O-])(=O)=O)O3)O)C(COS([O-])(=O)=O)O2)O)C(COS([O-])(=O)=O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: [O-]S%91(=O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: S%91([O-])(=O)=O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: [O-]S(=O)(=O)OCC1OC(OC2C(COS([O-])(=O)=O)OC(OC3C(COS([O-])(=O)=O)OC%91C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(COS([O-])(=O)=O)C(OC2OC(COS([O-])(=O)=O)C(OC3OC(COS([O-])(=O)=O)C%92C(O)C3O)C(O)C2O)C(O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(COS([O-])(=O)=O)O4)OC4C(O)C(O)C(C(COS([O-])(=O)=O)O4)OC4C(O)C(O)C%92C(COS([O-])(=O)=O)O4)C(COS([O-])(=O)=O)O3)O)C(COS([O-])(=O)=O)O2)O)C(COS([O-])(=O)=O)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C1(OCC(O)C(O)C(O)C(O)CO)C(O)C(C(O)C(CO)O1)O |ha:0,1,13,14,15,16,17,18,19,20,21,22,hb:0,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={OCC(O)C(O)C(O)C(O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91C(O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: OCC(O)C(O)C(O)C(O)C%91.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91C(O)C(O)C(O)C(O)CO.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OCc2ccccc2)C(OCc2ccccc2)C(OC(COCc2ccccc2)C1OCc1ccccc1)OC(=N)C(Cl)(Cl)Cl |ha:0,1,9,10,18,19,20,21,22,30,31,39,hb:0,9,10,19,20,21,22,23,32,33,34,43|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={N=C%91C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=N)C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|},_R2={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R3={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|},_R5={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: N=C%91C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|
+  fragment #0: C%91(=N)C(Cl)(Cl)Cl.[*:1]%91 |$;;;;;;_AP1$|
   RGROUP #2
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #3
@@ -62662,140 +62662,140 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
 C1(Oc2c(c(O)cc(O)c2)C(=O)C=1OC1C(O)C(C(O)C(COC2OC(C(O)C(O)C2O)C)O1)O)c1ccc(O)c(O)c1 |ha:13,14,15,16,17,18,19,20,21,22,33,34,hb:15,16,17,18,19,20,21,22,23,35,36,37|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={Oc1cc2OC(=C%91C(=O)c2c(O)c1)c1cc(O)c(O)cc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={CC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={C1(Oc2c(c(O)cc(O)c2)C(=O)C%91=1)c1ccc(O)c(O)c1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R3={C1%91OC(C(O)C(O)C1O)C.[*:1]%91 |$;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: Oc1cc2OC(=C%91C(=O)c2c(O)c1)c1cc(O)c(O)cc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(Oc2c(c(O)cc(O)c2)C(=O)C%91=1)c1ccc(O)c(O)c1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: CC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(O)C(O)C1O)C.[*:1]%91 |$;;;;;;;;;;_AP1$|
 C1(COC(=O)c2ccc([N+]([O-])=O)cc2)(OC(C(OC(=O)c2ccc([N+]([O-])=O)cc2)C1OC(=O)c1ccc([N+]([O-])=O)cc1)COC(=O)c1ccc([N+]([O-])=O)cc1)OC1OC(C(OC(=O)c2ccc([N+]([O-])=O)cc2)C(OC(=O)c2ccc([N+]([O-])=O)cc2)C1OC(=O)c1ccc([N+]([O-])=O)cc1)COC(=O)c1ccc([N+]([O-])=O)cc1 |ha:55,56,57,58,59,60,72,73,85,86,98,99,hb:60,61,62,63,64,77,78,91,92,93,106,107|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc(cc1)C(=O)OCC1%91OC(COC(=O)c2ccc(cc2)[N+]([O-])=O)C(OC(=O)c2ccc(cc2)[N+]([O-])=O)C1OC(=O)c1ccc(cc1)[N+]([O-])=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={[O-][N+](=O)c1ccc(cc1)C%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={[O-][N+](=O)c1ccc(cc1)C%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={[O-][N+](=O)c1ccc(cc1)C%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={[O-][N+](=O)c1ccc(cc1)C%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%93.[*:1]%91.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C1%91(COC(=O)c2ccc([N+]([O-])=O)cc2)OC(C(OC(=O)c2ccc([N+]([O-])=O)cc2)C1OC(=O)c1ccc([N+]([O-])=O)cc1)COC(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R2={C%91(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R3={C%91(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R4={C%91(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R5={C%91(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc(cc1)C(=O)OCC1%91OC(COC(=O)c2ccc(cc2)[N+]([O-])=O)C(OC(=O)c2ccc(cc2)[N+]([O-])=O)C1OC(=O)c1ccc(cc1)[N+]([O-])=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91(COC(=O)c2ccc([N+]([O-])=O)cc2)OC(C(OC(=O)c2ccc([N+]([O-])=O)cc2)C1OC(=O)c1ccc([N+]([O-])=O)cc1)COC(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: [O-][N+](=O)c1ccc(cc1)C%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #3
-  fragment #0: [O-][N+](=O)c1ccc(cc1)C%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: [O-][N+](=O)c1ccc(cc1)C%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: [O-][N+](=O)c1ccc(cc1)C%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(C(O)C(C(COP([O-])(=O)OP([O-])(=O)OC2C(O)C(C(O)C(C([O-])=O)O2)O)O1)O)N1C=CC(=O)NC1=O.[Na+].[Na+].[Na+] |ha:14,15,16,17,18,19,20,21,22,23,25,26,hb:14,15,16,17,18,19,20,21,22,24,25,26|
-decomposed molecule: [O-]C%91C1OC(O%92)C(O)C(O)C1O.[*:9]=%91.[*:1]%92 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={[O-]P%91(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(C%92[O-])O1)O.[*:9]=%92.[*:1]%91 |$;;;;;;;;;;;;_R9;_R1$,RG:_R1={C1(C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R9={O%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: [O-]CC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P%91(=O)OP([O-])(=O)OCC1OC(C(O)C1O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1(C(O)C(C(COP([O-])(=O)OP%91([O-])=O)O1)O)N1C=CC(=O)NC1=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #9
   fragment #0: O%91.[*:1]%91 |$;_AP1$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COC(=O)C)O |ha:0,1,2,3,4,5,60,72,73,74,75,79,hb:0,1,2,3,4,64,78,79,80,81,82,86|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC)C(C(OCC=C)C6OC)OC6OC(COC)C(C(OCC=C)C6OC)OC6OC(COC)C(C(OCC=C)C6OC)OC(OC1COC)C(OC)C2OCC=C)C(OCC=C)C5OC)COC)C(OCC=C)C4OC)COC)C(OCC=C)C3OC)COC |ha:0,1,64,65,66,67,68,69,71,72,74,75,hb:0,67,68,69,70,71,72,74,75,77,78,79|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C=CC%91.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COCC1OC(OC2C(OCC=C)C(OC)C(OC3C(OCC=C)C(OC)C%91OC3COC)OC2COC)C(OC)C(OCC=C)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%92C(OCC=C)C3OC)C(OCC=C)C2OC)C(OCC=C)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91C=C.[*:1]%91 |$;;;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C%92C(OCC=C)C4OC)C(OCC=C)C3OC)COC)C(OCC=C)C2OC)COC)C(OCC=C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #4
-  fragment #0: C=CC%91.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91C=C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COCC1OC(OC2C(OCC=C)C(OC)C(OC3C(OCC=C)C(OC)C%91OC3COC)OC2COC)C(OC)C(OCC=C)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C%92C(OCC=C)C3OC)C(OCC=C)C2OC)C(OCC=C)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C(C(OCC=C)C4OC)OC4OC(COC)C%92C(OCC=C)C4OC)C(OCC=C)C3OC)COC)C(OCC=C)C2OC)COC)C(OCC=C)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)O1)OC5CO)O)OC4CO)O)OC3CO)O)OC2COC(=O)C)O |ha:0,1,2,3,4,5,67,83,84,85,86,90,hb:0,1,2,3,4,71,90,91,92,93,94,98|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)OC4CO)O)OC3CO)O)OC2COCCCC)O |ha:0,1,2,3,4,5,50,61,62,63,64,69,hb:0,1,2,3,4,53,66,67,68,69,70,75|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CCCC%91.[*:1]%91 |$;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91CCC.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CCCC%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91CCC.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5CO[Si](C)(C)C(C)(C)C)OC5C(O)C(O)C(OC5CO[Si](C)(C)C(C)(C)C)OC5C(O)C(O)C(OC5CO[Si](C)(C)C(C)(C)C)O1)OC4CO[Si](C)(C)C(C)(C)C)O)OC3CO[Si](C)(C)C(C)(C)C)O)OC2CO[Si](C)(C)C(C)(C)C)O |ha:0,1,2,3,4,5,71,96,97,98,99,107,hb:0,1,2,3,4,74,101,102,103,104,105,113|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={C[Si]%91(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|},_R7={C[Si](C)(OCC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3C(CO[Si](C)(C)C(C)(C)C)OC(OC4C(CO[Si](C)(C)C(C)(C)C)OC%91C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C%92C(O)C1O)C(C)(C)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={[Si]%91(C)(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO[Si](C)(C)C(C)(C)C)O3)OC3C(O)C(O)C(C(CO[Si](C)(C)C(C)(C)C)O3)OC3C(O)C(O)C%92C(CO[Si](C)(C)C(C)(C)C)O3)O)C(CO[Si](C)(C)C(C)(C)C)O2)O)C(CO[Si](C)(C)C(C)(C)C)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: C[Si]%91(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: C[Si](C)(OCC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3C(CO[Si](C)(C)C(C)(C)C)OC(OC4C(CO[Si](C)(C)C(C)(C)C)OC%91C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C%92C(O)C1O)C(C)(C)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO[Si](C)(C)C(C)(C)C)O3)OC3C(O)C(O)C(C(CO[Si](C)(C)C(C)(C)C)O3)OC3C(O)C(O)C%92C(CO[Si](C)(C)C(C)(C)C)O3)O)C(CO[Si](C)(C)C(C)(C)C)O2)O)C(CO[Si](C)(C)C(C)(C)C)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COCCCC)O |ha:0,1,2,3,4,5,60,72,73,74,75,80,hb:0,1,2,3,4,64,78,79,80,81,82,87|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CCCC%91.[*:1]%91 |$;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91CCC.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CCCC%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91CCC.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6CO[Si](C)(C)C(C)(C)C)OC6C(O)C(O)C(OC6CO[Si](C)(C)C(C)(C)C)OC6C(O)C(O)C(OC6CO[Si](C)(C)C(C)(C)C)OC6C(O)C(O)C(OC6CO[Si](C)(C)C(C)(C)C)O1)OC5CO[Si](C)(C)C(C)(C)C)O)OC4CO[Si](C)(C)C(C)(C)C)O)OC3CO[Si](C)(C)C(C)(C)C)O)OC2CO[Si](C)(C)C(C)(C)C)O |ha:0,1,2,3,4,5,95,132,133,134,135,143,hb:0,1,2,3,4,99,139,140,141,142,143,151|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={C[Si]%91(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|},_R7={C[Si](C)(OCC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3C(CO[Si](C)(C)C(C)(C)C)OC(OC4C(CO[Si](C)(C)C(C)(C)C)OC(OC5C(CO[Si](C)(C)C(C)(C)C)OC%91C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C%92C(O)C2O)C(O)C1O)C(C)(C)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={[Si]%91(C)(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO[Si](C)(C)C(C)(C)C)O4)OC4C(O)C(O)C(C(CO[Si](C)(C)C(C)(C)C)O4)OC4C(O)C(O)C(C(CO[Si](C)(C)C(C)(C)C)O4)OC4C(O)C(O)C%92C(CO[Si](C)(C)C(C)(C)C)O4)O)C(CO[Si](C)(C)C(C)(C)C)O3)O)C(CO[Si](C)(C)C(C)(C)C)O2)O)C(CO[Si](C)(C)C(C)(C)C)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: C[Si]%91(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: C[Si](C)(OCC1OC(OC2C(CO[Si](C)(C)C(C)(C)C)OC(OC3C(CO[Si](C)(C)C(C)(C)C)OC(OC4C(CO[Si](C)(C)C(C)(C)C)OC(OC5C(CO[Si](C)(C)C(C)(C)C)OC%91C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C%92C(O)C2O)C(O)C1O)C(C)(C)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO[Si](C)(C)C(C)(C)C)O4)OC4C(O)C(O)C(C(CO[Si](C)(C)C(C)(C)C)O4)OC4C(O)C(O)C(C(CO[Si](C)(C)C(C)(C)C)O4)OC4C(O)C(O)C%92C(CO[Si](C)(C)C(C)(C)C)O4)O)C(CO[Si](C)(C)C(C)(C)C)O3)O)C(CO[Si](C)(C)C(C)(C)C)O2)O)C(CO[Si](C)(C)C(C)(C)C)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(CO[Si](C)(C)C(C)(C)C)C(C(OC(=O)C)C6OC(=O)C)OC6OC(CO[Si](C)(C)C(C)(C)C)C(C(OC(=O)C)C6OC(=O)C)OC6OC(CO[Si](C)(C)C(C)(C)C)C(C(OC(=O)C)C6OC(=O)C)OC(OC1CO[Si](C)(C)C(C)(C)C)C(OC(=O)C)C2OC(=O)C)C(OC(=O)C)C5OC(=O)C)CO[Si](C)(C)C(C)(C)C)C(OC(=O)C)C4OC(=O)C)CO[Si](C)(C)C(C)(C)C)C(OC(=O)C)C3OC(=O)C)CO[Si](C)(C)C(C)(C)C |ha:0,1,88,89,90,91,92,93,101,102,106,107,hb:0,91,92,93,94,95,96,104,105,109,110,111|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C[Si]%91(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R7={CC(=O)OC1C%91OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C%92C(OC(C)=O)C6OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={[Si]%91(C)(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(CO[Si](C)(C)C(C)(C)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(CO[Si](C)(C)C(C)(C)C)C%92C(OC(=O)C)C4OC(=O)C)C(OC(=O)C)C3OC(=O)C)CO[Si](C)(C)C(C)(C)C)C(OC(=O)C)C2OC(=O)C)CO[Si](C)(C)C(C)(C)C)C(OC(=O)C)C1OC(=O)C)CO[Si](C)(C)C(C)(C)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: C[Si]%91(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #7
-  fragment #0: CC(=O)OC1C%91OC(CO[Si](C)(C)C(C)(C)C)C(OC2OC(CO[Si](C)(C)C(C)(C)C)C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(OC5OC(CO[Si](C)(C)C(C)(C)C)C(OC6OC(CO[Si](C)(C)C(C)(C)C)C%92C(OC(C)=O)C6OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(CO[Si](C)(C)C(C)(C)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(CO[Si](C)(C)C(C)(C)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(CO[Si](C)(C)C(C)(C)C)C%92C(OC(=O)C)C4OC(=O)C)C(OC(=O)C)C3OC(=O)C)CO[Si](C)(C)C(C)(C)C)C(OC(=O)C)C2OC(=O)C)CO[Si](C)(C)C(C)(C)C)C(OC(=O)C)C1OC(=O)C)CO[Si](C)(C)C(C)(C)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)O1)OC5CO)O)OC4CO)O)OC3CO)O)OC2COCCCC)O |ha:0,1,2,3,4,5,67,83,84,85,86,91,hb:0,1,2,3,4,71,90,91,92,93,94,99|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CCCC%91.[*:1]%91 |$;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91CCC.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CCCC%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91CCC.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)O1)OC5CO)O)OC4CO)O)OC3CO)O)OC2COCC(=O)O)O |ha:0,1,2,3,4,5,67,83,84,85,86,91,hb:0,1,2,3,4,71,90,91,92,93,94,99|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OC(=O)C%91.[*:1]%91 |$;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91C(=O)O.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OC(=O)C%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91C(=O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)OC4CO)O)OC3CO)O)OC2COCCC(=O)O)O |ha:0,1,2,3,4,5,50,61,62,63,64,70,hb:0,1,2,3,4,53,66,67,68,69,70,76|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OC(=O)CC%91.[*:1]%91 |$;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91CC(=O)O.[*:1]%91 |$;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OC(=O)CC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91CC(=O)O.[*:1]%91 |$;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COCCN(CC)CC)O |ha:0,1,2,3,4,5,60,72,73,74,75,83,hb:0,1,2,3,4,64,78,79,80,81,82,90|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CCN(CC%91)CC.[*:1]%91 |$;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91CN(CC)CC.[*:1]%91 |$;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CCN(CC%91)CC.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91CN(CC)CC.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC(C(COCC)O1)C(O)C2OCC)OC5CO)O)OC4CO)O)OC3CO)O |ha:0,1,52,53,54,55,56,59,60,61,62,63,hb:0,55,56,57,58,61,62,63,64,65,66,67|
-decomposed molecule: OC1C(O%91)C(O%92)OC(CO%93)C1O%94.[*:5]%91.[*:3]%93.[*:7]%94%92 |$;;;;;;;;;;;;_R5;_R3;_R7$,RG:_R3={CC%91.[*:1]%91 |$;;_AP1$|},_R5={CC%91.[*:1]%91 |$;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)OC(C(O%92)C(O)C1O%93)CO%94.[*:7]%92%91.[*:3]%94.[*:5]%93 |$;;;;;;;;;;;;_R7;_R3;_R5$,RG:_R3={C%91C.[*:1]%91 |$;;_AP1$|},_R5={C%91C.[*:1]%91 |$;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(OC4CO)OC4C(O)C(O)C(OC4CO)OC4C(O)C(O)C%92OC4CO)OC3CO)O)OC2CO)O)OC1CO)O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
+  fragment #0: C%91C.[*:1]%91 |$;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91.[*:1]%91 |$;;_AP1$|
+  fragment #0: C%91C.[*:1]%91 |$;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(OC4CO)OC4C(O)C(O)C(OC4CO)OC4C(O)C(O)C%92OC4CO)OC3CO)O)OC2CO)O)OC1CO)O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC(C(O)C1O)OC2CN)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO |ha:1,2,3,4,5,6,71,72,73,74,75,76,hb:1,2,3,4,5,77,78,79,80,81,82,83|
-decomposed molecule: OCC1OC(O%91)C(O)C(O)C1O%92.[*:7]%92%91 |$;;;;;;;;;;;;_R7$,RG:_R7={NCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC%91C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C%921.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: O%91C1OC(C(O%92)C(O)C1O)CO.[*:7]%92%91 |$;;;;;;;;;;;;_R7$,RG:_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC4CO)OC4C(CO)OC(C(O)C4O)OC4C(CO)OC%92C(O)C4O)O)OC3CO)O)OC2CO)O)OC1CN)O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #7
-  fragment #0: NCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC%91C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C%921.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC4CO)OC4C(CO)OC(C(O)C4O)OC4C(CO)OC%92C(O)C4O)O)OC3CO)O)OC2CO)O)OC1CN)O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
 C12OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(C(CO)O5)OC5C(O)C(O)C(C(CO)O5)OC5C(O)C(O)C(C(CO)O5)OC(OC1COC)C(OC)C2OC)O)C(CO)O4)O)C(CO)O3)O |ha:0,1,45,46,47,48,49,50,52,53,55,56,hb:0,48,49,50,51,52,53,55,56,58,59,60|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
@@ -62804,16 +62804,16 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COCC(=C)C)O |ha:0,1,2,3,4,5,60,72,73,74,75,80,hb:0,1,2,3,4,64,78,79,80,81,82,87|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CC(=C)C%91.[*:1]%91 |$;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91C(=C)C.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC(=C)C%91.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: C%91C(=C)C.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC(OC1COC)C(OC)C2OC)O)C(CO)O5)O)C(CO)O4)O)C(CO)O3)O |ha:0,1,62,63,64,65,66,67,69,70,72,73,hb:0,66,67,68,69,70,71,73,74,76,77,78|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
@@ -62822,82 +62822,82 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(COCCCCC)OC(C(OCCCCC)C6O)OC6C(COCCCCC)OC(C(OCCCCC)C6O)OC6C(COCCCCC)OC(C(OCCCCC)C6O)OC6C(COCCCCC)OC(C(OCCCCC)C6O)O1)OC5COCCCCC)OCCCCC)OC4COCCCCC)OCCCCC)OC3COCCCCC)OCCCCC)OC2COCCCCC)OCCCCC |ha:0,1,2,3,4,5,107,153,154,155,156,162,hb:0,1,2,3,4,111,160,161,162,163,164,170|
-decomposed molecule: OC1C(O%91)C(O%92)OC(CO%93)C1O%94.[*:5]%91.[*:3]%93.[*:7]%94%92 |$;;;;;;;;;;;;_R5;_R3;_R7$,RG:_R3={CCCCC%91.[*:1]%91 |$;;;;;_AP1$|},_R5={CCCCC%91.[*:1]%91 |$;;;;;_AP1$|},_R7={CCCCCOC1C(OC(COCCCCC)C(OC2OC(COCCCCC)C(OC3OC(COCCCCC)C%91C(O)C3OCCCCC)C(O)C2OCCCCC)C1O)OC1C(COCCCCC)OC(OC2C(COCCCCC)OC(OC3C(COCCCCC)OC(OC4C(COCCCCC)OC%92C(OCCCCC)C4O)C(OCCCCC)C3O)C(OCCCCC)C2O)C(OCCCCC)C1O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O%93)O%94.[*:7]%94%91.[*:3]%92.[*:5]%93 |$;;;;;;;;;;;;_R7;_R3;_R5$,RG:_R3={C%91CCCC.[*:1]%91 |$;;;;;_AP1$|},_R5={C%91CCCC.[*:1]%91 |$;;;;;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(O)C4OCCCCC)OC4C(OCCCCC)C(O)C(C(COCCCCC)O4)OC4C(OCCCCC)C(O)C(C(COCCCCC)O4)OC4C(OCCCCC)C(O)C%92C(COCCCCC)O4)COCCCCC)C(O)C3OCCCCC)COCCCCC)C(O)C2OCCCCC)COCCCCC)C(O)C1OCCCCC)COCCCCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CCCCC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91CCCC.[*:1]%91 |$;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CCCCC%91.[*:1]%91 |$;;;;;_AP1$|
+  fragment #0: C%91CCCC.[*:1]%91 |$;;;;;_AP1$|
   RGROUP #7
-  fragment #0: CCCCCOC1C(OC(COCCCCC)C(OC2OC(COCCCCC)C(OC3OC(COCCCCC)C%91C(O)C3OCCCCC)C(O)C2OCCCCC)C1O)OC1C(COCCCCC)OC(OC2C(COCCCCC)OC(OC3C(COCCCCC)OC(OC4C(COCCCCC)OC%92C(OCCCCC)C4O)C(OCCCCC)C3O)C(OCCCCC)C2O)C(OCCCCC)C1O.[*:2]%91.[*:1]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP2;_AP1$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(O)C4OCCCCC)OC4C(OCCCCC)C(O)C(C(COCCCCC)O4)OC4C(OCCCCC)C(O)C(C(COCCCCC)O4)OC4C(OCCCCC)C(O)C%92C(COCCCCC)O4)COCCCCC)C(O)C3OCCCCC)COCCCCC)C(O)C2OCCCCC)COCCCCC)C(O)C1OCCCCC)COCCCCC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COC(=O)CCCCCCCCCCCCCCC)O |ha:0,1,2,3,4,5,60,72,73,74,75,93,hb:0,1,2,3,4,64,78,79,80,81,82,100|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CCCCCCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91(=O)CCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CCCCCCCCCCCCCCCC%91=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCCCCCCCCCCCCCC.[*:1]%91 |$;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)OC6C(O)C(O)C(OC6CO)O1)OC5CO)O)OC4CO)O)OC3CO)O)OC2COC(=O)CCC(=O)O)O |ha:0,1,2,3,4,5,67,83,84,85,86,94,hb:0,1,2,3,4,71,90,91,92,93,94,102|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C%92C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)O)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COC(=O)CCC(=O)OCC(O)C)O |ha:0,1,2,3,4,5,60,72,73,74,75,87,hb:0,1,2,3,4,64,78,79,80,81,82,94|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={CC(O)COC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91(=O)CCC(=O)OCC(O)C.[*:1]%91 |$;;;;;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC(O)COC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCC(=O)OCC(O)C.[*:1]%91 |$;;;;;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)O)OC4CO)O)OC3CO)O)OC2COCCCS(=O)(=O)O)O |ha:0,1,2,3,4,5,60,72,73,74,75,83,hb:0,1,2,3,4,64,78,79,80,81,82,90|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OS(=O)(=O)CCC%91.[*:1]%91 |$;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91CCS(=O)(=O)O.[*:1]%91 |$;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OS(=O)(=O)CCC%91.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91CCS(=O)(=O)O.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(C(OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC6C(O)C(O)C(C(CO)O6)OC(OC1CO[Si](C)(C)C(C)(C)C)C(OC(=O)C)C2OC(=O)C)C(CO)O5)O)C(CO)O4)O)C(CO)O3)O |ha:0,1,52,53,54,55,56,57,65,66,70,71,hb:0,55,56,57,58,59,60,68,69,73,74,75|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C[Si]%91(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={[Si]%91(C)(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: C[Si]%91(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: [Si]%91(C)(C)C(C)(C)C.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C%92C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C(C(CO)O4)OC4C(O)C(O)C%92C(CO)O4)C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)OC4CO)O)OC3CO)O)OC2COC(=O)CCC(=O)O)O |ha:0,1,2,3,4,5,50,61,62,63,64,72,hb:0,1,2,3,4,53,66,67,68,69,70,78|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: OC(=O)CCC%91=O.[*:1]%91 |$;;;;;;;_AP1$|
+  fragment #0: C%91(=O)CCC(=O)O.[*:1]%91 |$;;;;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12C(O)C(C(OC3C(O)C(C(OC4C(O)C(C(OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)OC5C(O)C(O)C(OC5CO)O1)OC4CO)O)OC3CO)O)OC2COP([O-])(=O)O)O.[Na+] |ha:0,1,2,3,4,5,50,61,62,63,64,69,hb:0,1,2,3,4,53,66,67,68,69,70,75|
-decomposed molecule: OC1C(O%91)C(CO%92)OC(O%93)C1O.[*:3]%92.[*:7]%91%93 |$;;;;;;;;;;;;_R3;_R7$,RG:_R3={[O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|},_R7={OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO%92)O)O%93.[*:7]%93%91.[*:3]%92 |$;;;;;;;;;;;;_R7;_R3$,RG:_R3={P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|},_R7={C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: [O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #7
-  fragment #0: OC1C%91OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C%92C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C1O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91C(O)C(C(OC2C(O)C(C(OC3C(O)C(C(C(CO)O3)OC3C(O)C(O)C(C(CO)O3)OC3C(O)C(O)C%92C(CO)O3)O)C(CO)O2)O)C(CO)O1)O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(COC(=O)C)C(C(OC(=O)C)C6OC(=O)C)OC6OC(COC(=O)C)C(C(OC(=O)C)C6OC(=O)C)OC6OC(COC(=O)C)C(C(OC(=O)C)C6OC(=O)C)OC(OC1COC(=O)C)C(OC(=O)C)C2OC(=O)C)C(OC(=O)C)C5OC(=O)C)COC(=O)C)C(OC(=O)C)C4OC(=O)C)COC(=O)C)C(OC(=O)C)C3OC(=O)C)COC(=O)C |ha:0,1,76,77,78,79,80,81,85,86,90,91,hb:0,79,80,81,82,83,84,88,89,93,94,95|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R7={CC(=O)OCC1OC%91C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC4OC(COC(C)=O)C(OC5OC(COC(C)=O)C%92C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C%92C(OC(=O)C)C4OC(=O)C)C(OC(=O)C)C3OC(=O)C)COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #7
-  fragment #0: CC(=O)OCC1OC%91C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC4OC(COC(C)=O)C(OC5OC(COC(C)=O)C%92C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C%92C(OC(=O)C)C4OC(=O)C)C(OC(=O)C)C3OC(=O)C)COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC)C5OC)OC5OC(COC)C(C(OC)C5OC)OC5OC(COC)C(C(OC)C5OC)OC(OC1COC)C(OC)C2OC)COC)C(OC)C4OC)COC)C(OC)C3OC)COC |ha:0,1,50,51,52,53,54,55,57,58,60,61,hb:0,53,54,55,56,57,58,60,61,63,64,65|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={COCC1OC%91C(OC)C(OC)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C(OC4OC(COC)C%92C(OC)C4OC)C(OC)C3OC)C(OC)C2OC)C(OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91.[*:1]%91 |$;_AP1$|},_R4={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91.[*:1]%91 |$;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(COC)C(C(OC)C3OC)OC3OC(COC)C%92C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
@@ -62906,100 +62906,100 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #5
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #7
-  fragment #0: COCC1OC%91C(OC)C(OC)C1OC1OC(COC)C(OC2OC(COC)C(OC3OC(COC)C(OC4OC(COC)C%92C(OC)C4OC)C(OC)C3OC)C(OC)C2OC)C(OC)C1OC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OC)C3OC)OC3OC(COC)C(C(OC)C3OC)OC3OC(COC)C%92C(OC)C3OC)COC)C(OC)C2OC)COC)C(OC)C1OC)COC.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(C(OC(=O)C)C5OC(=O)C)OC5OC(COC(=O)C)C(C(OC(=O)C)C5OC(=O)C)OC5OC(COC(=O)C)C(C(OC(=O)C)C5OC(=O)C)OC(OC1COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C4OC(=O)C)COC(=O)C)C(OC(=O)C)C3OC(=O)C)COC(=O)C |ha:0,1,66,67,68,69,70,71,75,76,80,81,hb:0,69,70,71,72,73,74,78,79,83,84,85|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R7={CC(=O)OCC1OC%91C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC4OC(COC(C)=O)C%92C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C)C3OC(=O)C)OC3OC(COC(=O)C)C(C(OC(=O)C)C3OC(=O)C)OC3OC(COC(=O)C)C%92C(OC(=O)C)C3OC(=O)C)COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #7
-  fragment #0: CC(=O)OCC1OC%91C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC4OC(COC(C)=O)C%92C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(C(OC(=O)C)C3OC(=O)C)OC3OC(COC(=O)C)C(C(OC(=O)C)C3OC(=O)C)OC3OC(COC(=O)C)C%92C(OC(=O)C)C3OC(=O)C)COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 C12OC3OC(C(OC4OC(C(OC5OC(C(OC6OC(C(C(OC(=O)C)C6OC(=O)C)OC6OC(COC(=O)C)C(C(OC(=O)C)C6OC(=O)C)OC6OC(COC(=O)C)C(C(OC(=O)C)C6OC(=O)C)OC6OC(COC(=O)C)C(C(OC(=O)C)C6OC(=O)C)OC(OC1COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C5OC(=O)C)COC(=O)C)C(OC(=O)C)C4OC(=O)C)COC(=O)C)C(OC(=O)C)C3OC(=O)C)COC(=O)C |ha:0,1,91,92,93,94,95,96,100,101,105,106,hb:0,95,96,97,98,99,100,104,105,109,110,111|
-decomposed molecule: [*:5]OC1C(O%91)C(O%92)C(CO%93)OC1O%94.[*:4]%91.[*:3]%93.[*:7]%92%94 |$_R5;;;;;;;;;;;;;_R4;_R3;_R7$,RG:_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R7={CC(=O)OCC1OC%91C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC4OC(COC(C)=O)C(OC5OC(COC(C)=O)C(OC6OC(COC(C)=O)C%92C(OC(C)=O)C6OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
+decomposed molecule: C1(O%91)C(CO%92)OC(O%93)C(O%94)C1O%95.[*:7]%91%93.[*:3]%92.[*:4]%95.[*:5]%94 |$;;;;;;;;;;;;_R7;_R3;_R4;_R5$,RG:_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R7={C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C%92C(OC(=O)C)C4OC(=O)C)COC(=O)C)C(OC(=O)C)C3OC(=O)C)COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #7
-  fragment #0: CC(=O)OCC1OC%91C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC4OC(COC(C)=O)C(OC5OC(COC(C)=O)C(OC6OC(COC(C)=O)C%92C(OC(C)=O)C6OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
+  fragment #0: C1%91OC(C(OC2OC(C(OC3OC(C(OC4OC(C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C(C(OC(=O)C)C4OC(=O)C)OC4OC(COC(=O)C)C%92C(OC(=O)C)C4OC(=O)C)COC(=O)C)C(OC(=O)C)C3OC(=O)C)COC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91.[*:2]%92 |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;_AP1;_AP2$|
 [N+](C1CCCCC1)(C1CCCCC1)(C1CCCCC1)C1CCCCC1.C1(OP([O-])(=O)O)C(O)C(C(O)C(COP(=O)(O)O)O1)O.O.O.O.O |ha:25,26,31,32,33,34,35,36,37,38,43,44,hb:28,33,34,35,36,37,38,39,40,45,46,47|
-decomposed molecule: OC1C(O)C(O%91)OC(CO%92)C1O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={[O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|},_R3={OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO%92)O1)O.[*:3]%92.[*:1]%91 |$;;;;;;;;;;;;_R3;_R1$,RG:_R1={P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|},_R3={P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-]P%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])(=O)O.[*:1]%91 |$;;;;_AP1$|
   RGROUP #3
-  fragment #0: OP%91(O)=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91(=O)(O)O.[*:1]%91 |$;;;;_AP1$|
 C1(C(O)C(C(Oc2ccc([N+]([O-])=O)cc2)OC1CO)O)OC1C(O)C(C(O)C(CO)O1)O.O |ha:0,1,2,3,4,5,15,16,17,18,19,20,hb:0,1,2,3,4,15,16,17,18,19,20,21|
-decomposed molecule: OC1C(O%91)OC(CO)C(O%92)C1O.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(C(O%91)OC1CO)O)O%92.[*:2]%92.[*:1]%91 |$;;;;;;;;;;;;_R2;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 c12OC(C=C(C)c1ccc(OC1C(O)C(C(O)C(CO)O1)O)c2)=O.O |ha:10,11,12,13,14,15,16,17,18,19,20,21,hb:11,12,13,14,15,16,17,18,19,20,21,22|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={CC1=CC(=O)Oc2cc%91ccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
+decomposed molecule: O%91C1C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={c12OC(C=C(C)c1ccc%91c2)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC1=CC(=O)Oc2cc%91ccc21.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
+  fragment #0: c12OC(C=C(C)c1ccc%91c2)=O.[*:1]%91 |$;;;;;;;;;;;;_AP1$|
 C12([H])C(O)C(C(O)OC1([H])COC(c1ccc(C)cc1)O2)O |ha:0,2,3,4,5,6,7,8,10,11,20,21,hb:1,2,3,4,5,6,7,8,10,11,22,23|
-decomposed molecule: OC1C(O)C%91(O%92)C%93(CO%94)OC1O.[*:14]%93.[*:13]%91.[*:6]%94%92 |$;;;;;;;;;;;;_R14;_R13;_R6$,RG:_R6={Cc1ccc(C%91%92)cc1.[*:1]%91.[*:2]%92 |$;;;;;;;;_AP1;_AP2$|},_R13={[H]%91.[*:1]%91 |$;_AP1$|},_R14={[H]%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1%91(C(O)C(C(O)OC%921CO%93)O)O%94.[*:14]%92.[*:13]%91.[*:6]%94%93 |$;;;;;;;;;;;;_R14;_R13;_R6$,RG:_R6={C%91%92c1ccc(C)cc1.[*:1]%91.[*:2]%92 |$;;;;;;;;_AP1;_AP2$|},_R13={[H]%91.[*:1]%91 |$;_AP1$|},_R14={[H]%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #6
-  fragment #0: Cc1ccc(C%91%92)cc1.[*:1]%91.[*:2]%92 |$;;;;;;;;_AP1;_AP2$|
+  fragment #0: C%91%92c1ccc(C)cc1.[*:1]%91.[*:2]%92 |$;;;;;;;;_AP1;_AP2$|
   RGROUP #13
   fragment #0: [H]%91.[*:1]%91 |$;_AP1$|
   RGROUP #14
   fragment #0: [H]%91.[*:1]%91 |$;_AP1$|
 [14CH]1(OP([O-])([O-])=O)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[Na+].[Na+] |ha:0,1,6,7,8,9,10,11,12,13,14,15,hb:0,5,6,7,8,9,10,11,12,13,14,15|
-decomposed molecule: O[14CH]1[14CH](O)[14CH](O%91)O[14CH]([14CH2]O)[14CH]1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={[O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
+decomposed molecule: [14CH]1(O%91)[14CH](O)[14CH]([14CH](O)[14CH]([14CH2]O)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|}|
 mapped scaffold: O[14CH2][14CH]1O[14CH](O)[14CH](O)[14CH](O)[14CH]1O
   RGROUP #1
-  fragment #0: [O-]P%91([O-])=O.[*:1]%91 |$;;;;_AP1$|
+  fragment #0: P%91([O-])([O-])=O.[*:1]%91 |$;;;;_AP1$|
 C1(OCc2ccccc2)C(O)C(C(O)C(CO)O1)O |ha:0,1,9,10,11,12,13,14,15,16,17,18,hb:0,9,10,11,12,13,14,15,16,17,18,19|
-decomposed molecule: OC1C(O)C(O%91)OC(CO)C1O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;;_R1$,RG:_R1={C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91c1ccccc1.[*:1]%91 |$;;;;;;;_AP1$|
 C1(OC(=O)C)C(OC(=O)C)C(OC(Oc2ccc([N+]([O-])=O)cc2Cl)C1OC(=O)C)COC(=O)C |ha:0,1,5,6,10,11,12,13,24,25,29,30,hb:0,4,5,9,10,11,12,24,25,26,30,31|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91c(Cl)c1.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%91.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1Cl.[*:1]%91 |$;;;;;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91c(Cl)c1.[*:1]%91 |$;;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1Cl.[*:1]%91 |$;;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C1(OC2OC(C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C(OC(COC(=O)C)C1OC(=O)C)OC(=O)C |ha:0,1,25,26,30,31,32,33,34,38,39,43,hb:0,25,26,30,31,32,33,34,38,39,40,44|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(CO%93)C1O%94)O%95.[*:2]%94.[*:3]%93.[*:4]%91.[*:1]%95.[*:5]%92 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
 C12([H])OC(OCC1([H])OC(C(OC(=O)c1ccccc1)C2O)OC)c1ccccc1 |ha:0,2,4,5,6,8,9,10,11,20,21,22,hb:1,4,5,6,8,9,10,11,21,22,23,24|
-decomposed molecule: OC1C(O%91)C(O%92)OC%93(CO%94)C%951O%96.[*:14]%93.[*:13]%95.[*:5]%91.[*:1]%92.[*:6]%94%96 |$;;;;;;;;;;;;_R14;_R13;_R5;_R1;_R6$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R5={O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|},_R13={[H]%91.[*:1]%91 |$;_AP1$|},_R14={[H]%91.[*:1]%91 |$;_AP1$|}|
+decomposed molecule: C1%91(O%92)C(O)C(C(O%93)OC%941CO%95)O%96.[*:14]%94.[*:13]%91.[*:6]%92%95.[*:1]%93.[*:5]%96 |$;;;;;;;;;;;;_R14;_R13;_R6;_R1;_R5$,RG:_R1={C%91.[*:1]%91 |$;_AP1$|},_R5={C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|},_R6={C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|},_R13={[H]%91.[*:1]%91 |$;_AP1$|},_R14={[H]%91.[*:1]%91 |$;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
   fragment #0: C%91.[*:1]%91 |$;_AP1$|
   RGROUP #5
-  fragment #0: O=C%91c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
+  fragment #0: C%91(=O)c1ccccc1.[*:1]%91 |$;;;;;;;;_AP1$|
   RGROUP #6
   fragment #0: C%91%92c1ccccc1.[*:1]%91.[*:2]%92 |$;;;;;;;_AP1;_AP2$|
   RGROUP #13
@@ -63007,22 +63007,22 @@ mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #14
   fragment #0: [H]%91.[*:1]%91 |$;_AP1$|
 C1(C(O)C(OC(Oc2ccc([N+]([O-])=O)cc2)C1O)CO)OC1C(O)C(C(O)C(CO)O1)O |ha:0,1,2,3,4,5,6,16,17,18,19,20,hb:0,1,2,3,4,5,16,17,18,19,20,21|
-decomposed molecule: OCC1OC(O%91)C(O)C(O%92)C1O.[*:4]%92.[*:1]%91 |$;;;;;;;;;;;;_R4;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R4={OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
+decomposed molecule: C1(C(O)C(OC(O%91)C1O)CO)O%92.[*:4]%92.[*:1]%91 |$;;;;;;;;;;;;_R4;_R1$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R4={C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #4
-  fragment #0: OCC1OC%91C(O)C(O)C1O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91C(O)C(C(O)C(CO)O1)O.[*:1]%91 |$;;;;;;;;;;;_AP1$|
 C1(OC2OC(C(OC(=O)C)C(OC(=O)C)C2OC(=O)C)COC(=O)C)C(OC(=O)C)C(OC(Oc2ccc([N+]([O-])=O)cc2)C1OC(=O)C)COC(=O)C |ha:0,1,25,26,30,31,32,33,43,44,48,49,hb:0,25,26,30,31,32,33,44,45,46,50,51|
-decomposed molecule: [*:5]OC1C(O%91)OC(CO%92)C(O%93)C1O%94.[*:4]%94.[*:3]%92.[*:2]%93.[*:1]%91 |$_R5;;;;;;;;;;;;;_R4;_R3;_R2;_R1$,RG:_R1={[O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R3={CC%91=O.[*:1]%91 |$;;;_AP1$|},_R4={CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={CC%91=O.[*:1]%91 |$;;;_AP1$|}|
+decomposed molecule: C1(O%91)C(O%92)C(OC(O%93)C1O%94)CO%95.[*:2]%92.[*:3]%95.[*:4]%91.[*:1]%93.[*:5]%94 |$;;;;;;;;;;;;_R2;_R3;_R4;_R1;_R5$,RG:_R1={c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|},_R2={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R3={C%91(=O)C.[*:1]%91 |$;;;_AP1$|},_R4={C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|},_R5={C%91(=O)C.[*:1]%91 |$;;;_AP1$|}|
 mapped scaffold: OCC1OC(O)C(O)C(O)C1O
   RGROUP #1
-  fragment #0: [O-][N+](=O)c1ccc%91cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
+  fragment #0: c1%91ccc([N+]([O-])=O)cc1.[*:1]%91 |$;;;;;;;;;_AP1$|
   RGROUP #2
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #3
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
   RGROUP #4
-  fragment #0: CC(=O)OC1C%91OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
+  fragment #0: C1%91OC(C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)COC(=O)C.[*:1]%91 |$;;;;;;;;;;;;;;;;;;;;;;;_AP1$|
   RGROUP #5
-  fragment #0: CC%91=O.[*:1]%91 |$;;;_AP1$|
+  fragment #0: C%91(=O)C.[*:1]%91 |$;;;_AP1$|
diff --git a/api/tests/integration/ref/formats/serialize_attpt.py.out b/api/tests/integration/ref/formats/serialize_attpt.py.out
index 296079f681..17d0e1486c 100644
--- a/api/tests/integration/ref/formats/serialize_attpt.py.out
+++ b/api/tests/integration/ref/formats/serialize_attpt.py.out
@@ -1,65 +1,65 @@
 molecules/recursive1.mol
   rgroup 1 frag 0
-  fragment serialized to 55 bytes
+  fragment serialized to 63 bytes
     C%91C%92.[*:2]%92.[*:1]%91 |$;;_R2;_AP1$|
     C%91C%92.[*:2]%92.[*:1]%91 |$;;_R2;_AP1$|
   rgroup 1 frag 1
-  fragment serialized to 55 bytes
+  fragment serialized to 63 bytes
     C%91C%92.[*:3]%92.[*:1]%91 |$;;_R3;_AP1$|
     C%91C%92.[*:3]%92.[*:1]%91 |$;;_R3;_AP1$|
   rgroup 2 frag 0
-  fragment serialized to 37 bytes
+  fragment serialized to 42 bytes
     F%91.[*:1]%91 |$;_AP1$|
     F%91.[*:1]%91 |$;_AP1$|
   rgroup 3 frag 0
-  fragment serialized to 37 bytes
+  fragment serialized to 42 bytes
     Cl%91.[*:1]%91 |$;_AP1$|
     Cl%91.[*:1]%91 |$;_AP1$|
 molecules/recursive2.mol
   rgroup 1 frag 0
-  fragment serialized to 55 bytes
+  fragment serialized to 63 bytes
     C%91C%92.[*:2]%92.[*:1]%91 |$;;_R2;_AP1$|
     C%91C%92.[*:2]%92.[*:1]%91 |$;;_R2;_AP1$|
   rgroup 1 frag 1
-  fragment serialized to 55 bytes
+  fragment serialized to 63 bytes
     C%91C%92.[*:1]%92.[*:1]%91 |$;;_R1;_AP1$|
     C%91C%92.[*:1]%92.[*:1]%91 |$;;_R1;_AP1$|
   rgroup 2 frag 0
-  fragment serialized to 37 bytes
+  fragment serialized to 42 bytes
     F%91.[*:1]%91 |$;_AP1$|
     F%91.[*:1]%91 |$;_AP1$|
 molecules/r_occur.mol
   rgroup 1 frag 0
-  fragment serialized to 52 bytes
-    C1CC%911.[*:1]%91 |$;;;_AP1$|
-    C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment serialized to 62 bytes
+    C1%91CC1.[*:1]%91 |$;;;_AP1$|
+    C1%91CC1.[*:1]%91 |$;;;_AP1$|
   rgroup 2 frag 0
-  fragment serialized to 58 bytes
-    C1CCC%911.[*:1]%91 |$;;;;_AP1$|
-    C1CCC%911.[*:1]%91 |$;;;;_AP1$|
+  fragment serialized to 70 bytes
+    C1%91CCC1.[*:1]%91 |$;;;;_AP1$|
+    C1%91CCC1.[*:1]%91 |$;;;;_AP1$|
   rgroup 3 frag 0
-  fragment serialized to 64 bytes
-    C1CCCC%911.[*:1]%91 |$;;;;;_AP1$|
-    C1CCCC%911.[*:1]%91 |$;;;;;_AP1$|
+  fragment serialized to 78 bytes
+    C1%91CCCC1.[*:1]%91 |$;;;;;_AP1$|
+    C1%91CCCC1.[*:1]%91 |$;;;;;_AP1$|
 molecules/r_occur_2.mol
   rgroup 1 frag 0
-  fragment serialized to 52 bytes
-    C1CC%911.[*:1]%91 |$;;;_AP1$|
-    C1CC%911.[*:1]%91 |$;;;_AP1$|
+  fragment serialized to 62 bytes
+    C1%91CC1.[*:1]%91 |$;;;_AP1$|
+    C1%91CC1.[*:1]%91 |$;;;_AP1$|
   rgroup 2 frag 0
-  fragment serialized to 58 bytes
-    C1CCC%911.[*:1]%91 |$;;;;_AP1$|
-    C1CCC%911.[*:1]%91 |$;;;;_AP1$|
+  fragment serialized to 70 bytes
+    C1%91CCC1.[*:1]%91 |$;;;;_AP1$|
+    C1%91CCC1.[*:1]%91 |$;;;;_AP1$|
   rgroup 3 frag 0
-  fragment serialized to 64 bytes
-    C1CCCC%911.[*:1]%91 |$;;;;;_AP1$|
-    C1CCCC%911.[*:1]%91 |$;;;;;_AP1$|
+  fragment serialized to 78 bytes
+    C1%91CCCC1.[*:1]%91 |$;;;;;_AP1$|
+    C1%91CCCC1.[*:1]%91 |$;;;;;_AP1$|
 molecules/sub_mar_q01.mol
   rgroup 1 frag 0
-  fragment serialized to 39 bytes
+  fragment serialized to 44 bytes
     N%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$|
     N%91%92.[*:1]%91.[*:2]%92 |$;_AP1;_AP2$|
   rgroup 1 frag 1
-  fragment serialized to 53 bytes
-    CN%91C%92.[*:1]%91.[*:2]%92 |$;;;_AP1;_AP2$|
-    CN%91C%92.[*:1]%91.[*:2]%92 |$;;;_AP1;_AP2$|
+  fragment serialized to 62 bytes
+    N%91(C)C%92.[*:1]%91.[*:2]%92 |$;;;_AP1;_AP2$|
+    N%91(C)C%92.[*:1]%91.[*:2]%92 |$;;;_AP1;_AP2$|
diff --git a/api/tests/integration/ref/formats/serialize_check.py.out b/api/tests/integration/ref/formats/serialize_check.py.out
index 29515ab87d..0c0cde066b 100644
--- a/api/tests/integration/ref/formats/serialize_check.py.out
+++ b/api/tests/integration/ref/formats/serialize_check.py.out
@@ -73667,9 +73667,9 @@ Molecules set: molecules/serialize.sdf
 
 Testing molecule #0
 C1%91C%92%93C%94C%95C%96C%97C%98C%991.[*:1]%91.[*:2]%99.[*:3]%98.[*:4]%97.[*:5]%96.[*:6]%95.[*:7]%94.[*:8]%92.[*:9]%93 |$;;;;;;;;_R1;_R2;_R3;_R4;_R5;_R6;_R7;_R8;_R9$|
-[*:9]C1%91C%92C%93C%94C%95C%96C%97C%981.[*:8]%91.[*:7]%92.[*:6]%93.[*:5]%94.[*:4]%95.[*:3]%96.[*:2]%97.[*:1]%98 |$_R9;;;;;;;;;_R8;_R7;_R6;_R5;_R4;_R3;_R2;_R1$|
+[*:9]C1%91C%92C%93C%94C%95C%96C%97C%981.[*:8]%91.[*:7]%92.[*:6]%93.[*:5]%94.[*:4]%95.[*:3]%96.[*:2]%97.[*:1]%98
 C1%91C%92C%93C%94C%95C%96C%97C%98%991.[*:1]%91.[*:2]%92.[*:3]%93.[*:4]%94.[*:5]%95.[*:6]%96.[*:7]%97.[*:8]%98.[*:9]%99 |$;;;;;;;;_R1;_R2;_R3;_R4;_R5;_R6;_R7;_R8;_R9$|
-[*:9]C1%91C%92C%93C%94C%95C%96C%97C%981.[*:8]%91.[*:7]%92.[*:6]%93.[*:5]%94.[*:4]%95.[*:3]%96.[*:2]%97.[*:1]%98 |$_R9;;;;;;;;;_R8;_R7;_R6;_R5;_R4;_R3;_R2;_R1$|
+[*:9]C1%91C%92C%93C%94C%95C%96C%97C%981.[*:8]%91.[*:7]%92.[*:6]%93.[*:5]%94.[*:4]%95.[*:3]%96.[*:2]%97.[*:1]%98
 * checkEqualProperties *
 allenecenters: 0 0 
 atoms: 17 17 
@@ -73740,9 +73740,9 @@ Item
   stereocenters:0
   superatoms:0
 C1%91C%92%93C%94C%95C%96C%97C%98C%991.[*:1]%91.[*:2]%99.[*:3]%98.[*:4]%97.[*:5]%96.[*:6]%95.[*:7]%94.[*:8]%92.[*:9]%93 |$;;;;;;;;_R1;_R2;_R3;_R4;_R5;_R6;_R7;_R8;_R9$|
-[*:9]C1%91C%92C%93C%94C%95C%96C%97C%981.[*:8]%91.[*:7]%92.[*:6]%93.[*:5]%94.[*:4]%95.[*:3]%96.[*:2]%97.[*:1]%98 |$_R9;;;;;;;;;_R8;_R7;_R6;_R5;_R4;_R3;_R2;_R1$|
+[*:9]C1%91C%92C%93C%94C%95C%96C%97C%981.[*:8]%91.[*:7]%92.[*:6]%93.[*:5]%94.[*:4]%95.[*:3]%96.[*:2]%97.[*:1]%98
 C1%91C%92C%93C%94C%95C%96C%97C%98%991.[*:1]%91.[*:2]%92.[*:3]%93.[*:4]%94.[*:5]%95.[*:6]%96.[*:7]%97.[*:8]%98.[*:9]%99 |$;;;;;;;;_R1;_R2;_R3;_R4;_R5;_R6;_R7;_R8;_R9$|
-[*:9]C1%91C%92C%93C%94C%95C%96C%97C%981.[*:8]%91.[*:7]%92.[*:6]%93.[*:5]%94.[*:4]%95.[*:3]%96.[*:2]%97.[*:1]%98 |$_R9;;;;;;;;;_R8;_R7;_R6;_R5;_R4;_R3;_R2;_R1$|
+[*:9]C1%91C%92C%93C%94C%95C%96C%97C%981.[*:8]%91.[*:7]%92.[*:6]%93.[*:5]%94.[*:4]%95.[*:3]%96.[*:2]%97.[*:1]%98
 * checkEqualProperties *
 allenecenters: 0 0 
 atoms: 17 17 
@@ -73963,9 +73963,9 @@ Item
 
 Testing molecule #2
 OC(=[C][H])C |^1:2|
-CC(=[CH])O |^1:2|
+CC(=[CH])O
 OC(C)=[C][H] |^1:3|
-CC(=[CH])O |^1:2|
+CC(=[CH])O
 * checkEqualProperties *
 allenecenters: 0 0 
 atoms: 5 5 
@@ -74036,9 +74036,9 @@ Item
   stereocenters:0
   superatoms:0
 OC(=[C][H])C |^1:2|
-CC(=[CH])O |^1:2|
+CC(=[CH])O
 OC(C)=[C][H] |^1:3|
-CC(=[CH])O |^1:2|
+CC(=[CH])O
 * checkEqualProperties *
 allenecenters: 0 0 
 atoms: 5 5 
@@ -74111,9 +74111,9 @@ Item
 
 Testing molecule #3
 ClC1C(=C(C([H])=C([H])C=1C(N([H])C([H])([H])C([H])([H])[N+]1(C([H])([H])C2C([H])([H])S[C@]3([H])[C@@]([H])(C(N3C=2C(=O)O[H])=O)N([H])C(/C(/C2=C([H])SC(N([H])[H])=N2)=N\OC(=[C][H])C(=O)O[H])=O)C([H])([H])C([H])([H])C([H])([H])C1([H])[H])=O)O[H])O[H] |^1:55|
-[CH]=C(O/N=C(/C1=CSC(N)=N1)\C(=O)N[C@H]1[C@H]2SCC(C[N+]3(CCNC(=O)C4C=CC(O)=C(O)C=4Cl)CCCC3)=C(C(O)=O)N2C1=O)C(O)=O |^1:0|
+[CH]=C(O/N=C(/C1=CSC(N)=N1)\C(=O)N[C@H]1[C@H]2SCC(C[N+]3(CCNC(=O)C4C=CC(O)=C(O)C=4Cl)CCCC3)=C(C(O)=O)N2C1=O)C(O)=O
 ClC1=C(C(=O)N(C(C([N+]2(C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C(C2=C(C(O[H])=O)N3[C@]([C@](N(C(=O)/C(=N\OC(C(O[H])=O)=[C][H])/C4N=C(N([H])[H])SC=4[H])[H])(C3=O)[H])([H])SC2([H])[H])([H])[H])([H])[H])([H])[H])[H])C([H])=C([H])C(O[H])=C1O[H] |^1:42|
-[CH]=C(O/N=C(/C1=CSC(N)=N1)\C(=O)N[C@H]1[C@H]2SCC(C[N+]3(CCNC(=O)C4C=CC(O)=C(O)C=4Cl)CCCC3)=C(C(O)=O)N2C1=O)C(O)=O |^1:0|
+[CH]=C(O/N=C(/C1=CSC(N)=N1)\C(=O)N[C@H]1[C@H]2SCC(C[N+]3(CCNC(=O)C4C=CC(O)=C(O)C=4Cl)CCCC3)=C(C(O)=O)N2C1=O)C(O)=O
 * checkEqualProperties *
 allenecenters: 0 0 
 atoms: 79 79 
@@ -74184,9 +74184,9 @@ Item
   stereocenters:2
   superatoms:0
 Clc1c(c(c([H])c([H])c1C(N([H])C([H])([H])C([H])([H])[N+]1(C([H])([H])C2C([H])([H])S[C@]3([H])[C@@]([H])(C(N3C=2C(=O)O[H])=O)N([H])C(/C(/c2c([H])[s]c(N([H])[H])[n]2)=N\OC(=[C][H])C(=O)O[H])=O)C([H])([H])C([H])([H])C([H])([H])C1([H])[H])=O)O[H])O[H] |^1:55|
-[CH]=C(O/N=C(/c1c[s]c(N)[n]1)\C(=O)N[C@H]1[C@H]2SCC(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)=C(C(O)=O)N2C1=O)C(O)=O |^1:0|
+[CH]=C(O/N=C(/c1c[s]c(N)[n]1)\C(=O)N[C@H]1[C@H]2SCC(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)=C(C(O)=O)N2C1=O)C(O)=O
 Clc1c(C(=O)N(C(C([N+]2(C([H])([H])C([H])([H])C([H])([H])C2([H])[H])C(C2=C(C(O[H])=O)N3[C@]([C@](N(C(=O)/C(=N\OC(C(O[H])=O)=[C][H])/c4[n]c(N([H])[H])[s]c4[H])[H])(C3=O)[H])([H])SC2([H])[H])([H])[H])([H])[H])([H])[H])[H])c([H])c([H])c(O[H])c1O[H] |^1:42|
-[CH]=C(O/N=C(/c1c[s]c(N)[n]1)\C(=O)N[C@H]1[C@H]2SCC(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)=C(C(O)=O)N2C1=O)C(O)=O |^1:0|
+[CH]=C(O/N=C(/c1c[s]c(N)[n]1)\C(=O)N[C@H]1[C@H]2SCC(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)=C(C(O)=O)N2C1=O)C(O)=O
 * checkEqualProperties *
 allenecenters: 0 0 
 atoms: 79 79 
diff --git a/api/tests/integration/ref/formats/smiles.py.out b/api/tests/integration/ref/formats/smiles.py.out
index 46cc8c70e0..53e708998e 100644
--- a/api/tests/integration/ref/formats/smiles.py.out
+++ b/api/tests/integration/ref/formats/smiles.py.out
@@ -42,7 +42,7 @@ SMILES saver: undefined atom number
 default smiles:
 CCCC |Sg:gen:0,1,2:|
 canonical smiles:
-CCCC |Sg:gen:0,1,2:|
+CCCC
 default smiles:
 CCCC |Sg:n:0,1,2:3-6:eu|
 canonical smiles:
diff --git a/api/tests/integration/ref/formats/smiles_rgroups.py.out b/api/tests/integration/ref/formats/smiles_rgroups.py.out
index e62cb3c050..edc92214d9 100644
--- a/api/tests/integration/ref/formats/smiles_rgroups.py.out
+++ b/api/tests/integration/ref/formats/smiles_rgroups.py.out
@@ -2,113 +2,73 @@
 molecules/r_occur.mol
 
   SMILES    :  C1=C%91C=CC%92=C1.[*:3]%91.[*:3]%92 |$;;;;;;_R3;_R3$,RG:_R1={C1%91CC1.[*:1]%91 |$;;;_AP1$|},_R2={C1%91CCC1.[*:1]%91 |$;;;;_AP1$|},_R3={C1%91CCCC1.[*:1]%91 |$;;;;;_AP1$|},LOG={_R1:_R2;;1,2,3,4._R2:_R3;;<3,7-9,>12._R3:_R1;;1,<2}|
-  CanSMILES :  [*:3]C1C=CC%91=CC=1.[*:3]%91 |$_R3;;;;;;;_R3$,RG:_R1={C1CC%911.[*:1]%91 |$;;;_AP1$|},_R2={C1CCC%911.[*:1]%91 |$;;;;_AP1$|},_R3={C1CCCC%911.[*:1]%91 |$;;;;;_AP1$|},LOG={_R1:_R2;;1,2,3,4._R2:_R3;;<3,7-9,>12._R3:_R1;;1,<2}|
-  Match     :  True
-  Match (2) :  True
+  CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
 
   Rgroup #1
     SMILES    :  C1%91CC1.[*:1]%91 |$;;;_AP1$|
-    CanSMILES :  C1CC%911.[*:1]%91 |$;;;_AP1$|
-    Match     :  True
-    Match (2) :  True
+    CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
   Rgroup #2
     SMILES    :  C1%91CCC1.[*:1]%91 |$;;;;_AP1$|
-    CanSMILES :  C1CCC%911.[*:1]%91 |$;;;;_AP1$|
-    Match     :  True
-    Match (2) :  True
+    CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
   Rgroup #3
     SMILES    :  C1%91CCCC1.[*:1]%91 |$;;;;;_AP1$|
-    CanSMILES :  C1CCCC%911.[*:1]%91 |$;;;;;_AP1$|
-    Match     :  True
-    Match (2) :  True
+    CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
 
 molecules/rgroup_a0.mol
 
   SMILES    :  C1%91C%92%93=CNC%94=1.[*:2]%91.[*:1]%92.[*:2]%93.[*:1]%94 |$;;;;;_AP2;_AP1;_AP2;_AP1$|
-  CanSMILES :  C1NC%91=C%92C%93%94=1.[*:1]%91.[*:2]%92.[*:1]%93.[*:2]%94 |$;;;;;_AP1;_AP2;_AP1;_AP2$|
-  Match     :  True
-  Match (2) :  True
+  CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
 
 
 molecules/rgroup_a1.mol
 
   SMILES    :  Cl1%91CCCC1.[*:1]%91 |$;;;;;_AP1$|
-  CanSMILES :  C1CCCCl%911.[*:1]%91 |$;;;;;_AP1$|
-  Match     :  True
-  Match (2) :  True
+  CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
 
 
 molecules/rgroup_all.mol
 
   SMILES    :  C1(C)C%91CC%92C%93C1.[*:1]%93%92.[*:2]%91 |$;;;;;;;_R1;_R2$,RG:_R1={C1%91C%92CCC1.[*:2]%91.[*:1]%92 |$;;;;;_AP2;_AP1$|},{C1%91C=CNC%92=1.[*:2]%91.[*:1]%92 |$;;;;;_AP2;_AP1$|},{C1C%91%92CCC1.[*:1]%91.[*:2]%92 |$;;;;;_AP1;_AP2$|},_R2={C[C@H]1[C@@H]([C@H]([C@@H](Cl%911)C)C)C.[*:1]%91 |o1:1,4,o2:2,3,r,$;;;;;;;;;_AP1$|},LOG={_R1:;;>1._R2:;;>0}|
-  CanSMILES :  CC1CC%91C%92CC%931.[*:2]%93.[*:1]%91%92 |$;;;;;;;_R2;_R1$,RG:_R1={C1CCC%91C%921.[*:2]%91.[*:1]%92 |$;;;;;_AP2;_AP1$|},{C1=CC%91=C%92N1.[*:2]%91.[*:1]%92 |$;;;;;_AP2;_AP1$|},{C1CCCC%91%921.[*:1]%91.[*:2]%92 |$;;;;;_AP1;_AP2$|},_R2={C[C@@H]1[C@@H](C)Cl%91[C@H](C)[C@H]1C.[*:1]%91 |o1:1,7,o2:2,5,r,$;;;;;;;;;_AP1$|},LOG={_R1:;;>1._R2:;;>0}|
-  Match     :  True
-  Match (2) :  True
+  CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
 
   Rgroup #1
     SMILES    :  C1%91C%92CCC1.[*:2]%91.[*:1]%92 |$;;;;;_AP2;_AP1$|
-    CanSMILES :  C1CCC%91C%921.[*:2]%91.[*:1]%92 |$;;;;;_AP2;_AP1$|
-    Match     :  True
-    Match (2) :  True
+    CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
     SMILES    :  C1%91C=CNC%92=1.[*:2]%91.[*:1]%92 |$;;;;;_AP2;_AP1$|
-    CanSMILES :  C1=CC%91=C%92N1.[*:2]%91.[*:1]%92 |$;;;;;_AP2;_AP1$|
-    Match     :  True
-    Match (2) :  True
+    CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
     SMILES    :  C1C%91%92CCC1.[*:1]%91.[*:2]%92 |$;;;;;_AP1;_AP2$|
-    CanSMILES :  C1CCCC%91%921.[*:1]%91.[*:2]%92 |$;;;;;_AP1;_AP2$|
-    Match     :  True
-    Match (2) :  True
+    CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
   Rgroup #2
     SMILES    :  C[C@H]1[C@@H]([C@H]([C@@H](Cl%911)C)C)C.[*:1]%91 |o1:1,4,o2:2,3,r,$;;;;;;;;;_AP1$|
-    CanSMILES :  C[C@@H]1[C@@H](C)Cl%91[C@H](C)[C@H]1C.[*:1]%91 |o1:1,7,o2:2,5,r,$;;;;;;;;;_AP1$|
-    Match     :  True
-    Match (2) :  True
+    CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
 
 molecules/recursive1.mol
 
   SMILES    :  C1=C%91N=C%92C=C%931.[*:1]%93.[*:1]%91.[*:1]%92 |$;;;;;;_R1;_R1;_R1$,RG:_R1={C%91C%92.[*:2]%92.[*:1]%91 |$;;_R2;_AP1$|},{C%91C%92.[*:3]%92.[*:1]%91 |$;;_R3;_AP1$|},_R2={F%91.[*:1]%91 |$;_AP1$|},_R3={Cl%91.[*:1]%91 |$;_AP1$|},LOG={_R1:;;>0._R2:;;>0._R3:;;>0}|
-  CanSMILES :  [*:1]C1C=C%91C=C%92N=1.[*:1]%92.[*:1]%91 |$_R1;;;;;;;_R1;_R1$,RG:_R1={C%91C%92.[*:2]%92.[*:1]%91 |$;;_R2;_AP1$|},{C%91C%92.[*:3]%92.[*:1]%91 |$;;_R3;_AP1$|},_R2={F%91.[*:1]%91 |$;_AP1$|},_R3={Cl%91.[*:1]%91 |$;_AP1$|},LOG={_R1:;;>0._R2:;;>0._R3:;;>0}|
-  Match     :  True
-  Match (2) :  True
+  CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
 
   Rgroup #1
     SMILES    :  C%91C%92.[*:2]%92.[*:1]%91 |$;;_R2;_AP1$|
-    CanSMILES :  C%91C%92.[*:2]%92.[*:1]%91 |$;;_R2;_AP1$|
-    Match     :  True
-    Match (2) :  True
+    CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
     SMILES    :  C%91C%92.[*:3]%92.[*:1]%91 |$;;_R3;_AP1$|
-    CanSMILES :  C%91C%92.[*:3]%92.[*:1]%91 |$;;_R3;_AP1$|
-    Match     :  True
-    Match (2) :  True
+    CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
   Rgroup #2
     SMILES    :  F%91.[*:1]%91 |$;_AP1$|
-    CanSMILES :  F%91.[*:1]%91 |$;_AP1$|
-    Match     :  True
-    Match (2) :  True
+    CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
   Rgroup #3
     SMILES    :  Cl%91.[*:1]%91 |$;_AP1$|
-    CanSMILES :  Cl%91.[*:1]%91 |$;_AP1$|
-    Match     :  True
-    Match (2) :  True
+    CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
 
 molecules/recursive2.mol
 
   SMILES    :  C1=C%91N=C%92C=C%931.[*:1]%93.[*:1]%91.[*:1]%92 |$;;;;;;_R1;_R1;_R1$,RG:_R1={C%91C%92.[*:2]%92.[*:1]%91 |$;;_R2;_AP1$|},{C%91C%92.[*:1]%92.[*:1]%91 |$;;_R1;_AP1$|},_R2={F%91.[*:1]%91 |$;_AP1$|},LOG={_R1:;;>0._R2:;;>0}|
-  CanSMILES :  [*:1]C1C=C%91C=C%92N=1.[*:1]%92.[*:1]%91 |$_R1;;;;;;;_R1;_R1$,RG:_R1={C%91C%92.[*:2]%92.[*:1]%91 |$;;_R2;_AP1$|},{C%91C%92.[*:1]%92.[*:1]%91 |$;;_R1;_AP1$|},_R2={F%91.[*:1]%91 |$;_AP1$|},LOG={_R1:;;>0._R2:;;>0}|
-  Match     :  True
-  Match (2) :  True
+  CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
 
   Rgroup #1
     SMILES    :  C%91C%92.[*:2]%92.[*:1]%91 |$;;_R2;_AP1$|
-    CanSMILES :  C%91C%92.[*:2]%92.[*:1]%91 |$;;_R2;_AP1$|
-    Match     :  True
-    Match (2) :  True
+    CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
     SMILES    :  C%91C%92.[*:1]%92.[*:1]%91 |$;;_R1;_AP1$|
-    CanSMILES :  C%91C%92.[*:1]%92.[*:1]%91 |$;;_R1;_AP1$|
-    Match     :  True
-    Match (2) :  True
+    CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
   Rgroup #2
     SMILES    :  F%91.[*:1]%91 |$;_AP1$|
-    CanSMILES :  F%91.[*:1]%91 |$;_AP1$|
-    Match     :  True
-    Match (2) :  True
+    CanSMILES :  caught SMILES saver: can not write attachment points without permission to write the Extended SMILES block (probably because you are saving reaction SMILES)
diff --git a/api/tests/integration/ref/formats/smiles_x_smiles_conv.py.out b/api/tests/integration/ref/formats/smiles_x_smiles_conv.py.out
index 092e644aa6..8444c88c05 100644
--- a/api/tests/integration/ref/formats/smiles_x_smiles_conv.py.out
+++ b/api/tests/integration/ref/formats/smiles_x_smiles_conv.py.out
@@ -3804,10 +3804,10 @@ NCCCCCCCCCCC(O)=O
 [N+].[N+].[O-]C(=O)CC(O)(CC(O)=O)C([O-])=O
 [N+].[N+].[O-]C(=O)CC(O)(CC(O)=O)C([O-])=O
 73 structure-73 [N+].[O-]
-[N+].[O-] |^1:1|
-[N+].[O-] |^1:1|
-[N+].[O-] |^1:1|
-[N+].[O-] |^1:1|
+[N+].[O-]
+[N+].[O-]
+[N+].[O-]
+[N+].[O-]
 74 structure-74 O=C1C(C(=O)NC(=O)N1)(CCC(C)C)CC
 CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
 CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
@@ -4324,10 +4324,10 @@ NC1C=CC(N)=C2C=1C(=O)C1=C(C2=O)C(N)=CC=C1N
 NC1C=CC(N)=C2C=1C(=O)C1=C(C2=O)C(N)=CC=C1N
 NC1C=CC(N)=C2C=1C(=O)C1=C(C2=O)C(N)=CC=C1N
 177 structure-177 O=S(=O)(C1=C(C=CC=C1)/C(=C2\C=C/C(=[N+](/CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)C=C2)C4=CC=C(C=C4)N(CC5=CC(=CC=C5)S(=O)(=O)[O-])CC)[O-].[Na+].[Na+]
-[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC=CC=1S([O-])(=O)=O)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC |t:14,21|
-[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC=CC=1S([O-])(=O)=O)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC |t:14,21|
-[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC=CC=1S([O-])(=O)=O)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC |t:14,21|
-[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC=CC=1S([O-])(=O)=O)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC |t:14,21|
+[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC=CC=1S([O-])(=O)=O)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC
+[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC=CC=1S([O-])(=O)=O)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC
+[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC=CC=1S([O-])(=O)=O)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC
+[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC=CC=1S([O-])(=O)=O)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC
 178 structure-178 C1(=C2/C(C3=CC(S(=O)(=O)[O-])=CC=C3N2)=O)/C(C4=CC(S(=O)(=O)[O-])=CC=C4N1)=O.[Na+].[Na+]
 [Na+].[Na+].[O-]S(=O)(=O)C1C=C2C(=CC=1)N/C(=C1\NC3=CC=C(C=C3C\1=O)S([O-])(=O)=O)/C2=O
 [Na+].[Na+].[O-]S(=O)(=O)C1C=C2C(=CC=1)N/C(=C1\NC3=CC=C(C=C3C\1=O)S([O-])(=O)=O)/C2=O
@@ -4939,10 +4939,10 @@ OC[C@H]1O[C@H](O)[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O
 OC[C@H]1O[C@H](O)[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O
 OC[C@H]1O[C@H](O)[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@@H]1O
 300 structure-300 C[N+](CCC(C1=CC=C(C=C1)Cl)C2=NC=CC=C2)C.C(\C(=C(/C(=O)[O-])[H])[H])(=O)O
-C[N+](C)CCC(C1C=CC=CN=1)C1C=CC(Cl)=CC=1.[O-]C(=O)/C=C\C(O)=O |^1:1|
-C[N+](C)CCC(C1C=CC=CN=1)C1C=CC(Cl)=CC=1.[O-]C(=O)/C=C\C(O)=O |^1:1|
-C[N+](C)CCC(C1C=CC=CN=1)C1C=CC(Cl)=CC=1.[O-]C(=O)/C=C\C(O)=O |^1:1|
-C[N+](C)CCC(C1C=CC=CN=1)C1C=CC(Cl)=CC=1.[O-]C(=O)/C=C\C(O)=O |^1:1|
+C[N+](C)CCC(C1C=CC=CN=1)C1C=CC(Cl)=CC=1.[O-]C(=O)/C=C\C(O)=O
+C[N+](C)CCC(C1C=CC=CN=1)C1C=CC(Cl)=CC=1.[O-]C(=O)/C=C\C(O)=O
+C[N+](C)CCC(C1C=CC=CN=1)C1C=CC(Cl)=CC=1.[O-]C(=O)/C=C\C(O)=O
+C[N+](C)CCC(C1C=CC=CN=1)C1C=CC(Cl)=CC=1.[O-]C(=O)/C=C\C(O)=O
 301 structure-301 O=S(=O)(C1=CC=C(C=C1)Cl)NC(=O)NCCC
 CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
 CCCNC(=O)NS(=O)(=O)C1=CC=C(Cl)C=C1
@@ -6579,20 +6579,20 @@ CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=
 [Na+].[Na+].CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)[C@@]2(C)CC[C@@H]1OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O
 [Na+].[Na+].CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(O)=O)[C@@]2(C)CC[C@@H]1OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O
 628 structure-631 C(/C1=CC=C(C=C1)N(CC2=CC(=CC=C2)S(=O)(=O)[O-])CC)(=C3\C=C/C(C=C3)=[N+](\CC4=CC(=CC=C4)S(=O)(=O)[O-])CC)C5=CC=CC=C5.[Na+]
-[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC=CC=1)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC |c:14,t:21|
-[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC=CC=1)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC |c:14,t:21|
-[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC=CC=1)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC |c:14,t:21|
-[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC=CC=1)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC |c:14,t:21|
+[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC=CC=1)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC
+[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC=CC=1)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC
+[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC=CC=1)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC
+[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC=CC=1)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC
 629 structure-632 O=S(=O)(C1=CC=C(C=C1)/C(=C2\C=C/C(=[N+](/CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)C=C2)C4=CC=C(C=C4)N(CC5=CC(=CC=C5)S(=O)(=O)[O-])CC)[O-].[Na+].[Na+]
-[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)C1C=CC(=CC=1)S([O-])(=O)=O |c:14,t:21|
-[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)C1C=CC(=CC=1)S([O-])(=O)=O |c:14,t:21|
-[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)C1C=CC(=CC=1)S([O-])(=O)=O |c:14,t:21|
-[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)C1C=CC(=CC=1)S([O-])(=O)=O |c:14,t:21|
+[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)C1C=CC(=CC=1)S([O-])(=O)=O
+[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)C1C=CC(=CC=1)S([O-])(=O)=O
+[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)C1C=CC(=CC=1)S([O-])(=O)=O
+[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)C1C=CC(=CC=1)S([O-])(=O)=O
 630 structure-633 C(/C1=C(C=C(C=C1)O)S(=O)(=O)[O-])(C2=CC=C(C=C2)N(CC3=CC(=CC=C3)S(=O)(=O)[O-])CC)=C4/C=C/C(C=C4)=[N+](\CC5=CC(=CC=C5)S(=O)(=O)[O-])CC.[Na+].[Na+]
-[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC(O)=CC=1S([O-])(=O)=O)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC |c:14,t:21|
-[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC(O)=CC=1S([O-])(=O)=O)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC |c:14,t:21|
-[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC(O)=CC=1S([O-])(=O)=O)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC |c:14,t:21|
-[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC(O)=CC=1S([O-])(=O)=O)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC |c:14,t:21|
+[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC(O)=CC=1S([O-])(=O)=O)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC
+[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC(O)=CC=1S([O-])(=O)=O)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC
+[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC(O)=CC=1S([O-])(=O)=O)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC
+[Na+].[Na+].CC[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)=C1C=CC(C=C1)=C(C1C=CC(O)=CC=1S([O-])(=O)=O)C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC
 631 structure-634 O=C2c3c(O[C@]12C(=C/C(=O)C[C@H]1C)\OC)c(Cl)c(OC)cc3OC
 COC1=CC(=O)C[C@@H](C)[C@@]21Oc1c(Cl)c(cc(OC)c1C2=O)OC
 COC1=CC(=O)C[C@@H](C)[C@@]21Oc1c(Cl)c(cc(OC)c1C2=O)OC
@@ -7079,10 +7079,10 @@ CN(C)C(=S)S[Pb]SC(=S)N(C)C
 CN(C)C(=S)S[Pb]SC(=S)N(C)C
 CN(C)C(=S)S[Pb]SC(=S)N(C)C
 728 structure-731 CC(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(NC(CCCNC(N)=[N+])C(=O)[H])=O)=O)=O
-CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCNC(N)=[N+])C=O |^3:27|
-CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCNC(N)=[N+])C=O |^3:27|
-CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCNC(N)=[N+])C=O |^3:27|
-CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCNC(N)=[N+])C=O |^3:27|
+CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCNC(N)=[N+])C=O
+CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCNC(N)=[N+])C=O
+CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCNC(N)=[N+])C=O
+CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCNC(N)=[N+])C=O
 729 structure-732 O=C2C1=C(CCC2)C(OC[C@@H](O)CNC(C)(C)C)=CC=C1.Cl
 Cl.CC(C)(C)NC[C@H](O)COC1=CC=CC2C(=O)CCCC=21
 Cl.CC(C)(C)NC[C@H](O)COC1=CC=CC2C(=O)CCCC=21
@@ -7859,10 +7859,10 @@ CCNC(=O)NC1=NC=C(S1)[N+]([O-])=O
 [Na+].[O-][N+]([O-])=O
 [Na+].[O-][N+]([O-])=O
 884 structure-889 O=[N]
-[N]=O |^1:0|
-[N]=O |^1:0|
-[N]=O |^1:0|
-[N]=O |^1:0|
+[N]=O
+[N]=O
+[N]=O
+[N]=O
 885 structure-890 OC(=O)CN(CC(=O)O)CC(=O)O
 OC(=O)CN(CC(O)=O)CC(O)=O
 OC(=O)CN(CC(O)=O)CC(O)=O
@@ -8039,10 +8039,10 @@ CC[N+]([O-])=O
 [O-][N+](=O)C1=CC=C(C=NN2CCNC2=O)O1
 [O-][N+](=O)C1=CC=C(C=NN2CCNC2=O)O1
 920 structure-925 [O]N=O
-O=N[O] |^1:2|
-O=N[O] |^1:2|
-O=N[O] |^1:2|
-O=N[O] |^1:2|
+O=N[O]
+O=N[O]
+O=N[O]
+O=N[O]
 921 structure-926 ClCCN(C)CCCl
 CN(CCCl)CCCl
 CN(CCCl)CCCl
@@ -9314,10 +9314,10 @@ C[C@@H]1C/C(=C/C)/C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(O)CO)[C@@H]32
 C[C@@H]1C/C(=C/C)/C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(O)CO)[C@@H]32
 C[C@@H]1C/C(=C/C)/C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(O)CO)[C@@H]32
 1175 structure-1180 CC1=CC2=C(C=C1NCC)OC3=C/C(=[N+]/CC)\C(=C/C\3=C/2C4=CC=CC=C4C(=O)OCC)C.[Cl-]
-[Cl-].CC1=CC2=C(C3=CC=CC=C3C(=O)OCC)C3C=C(C)C(=CC=3OC2=CC1=[N+]CC)NCC |^1:28|
-[Cl-].CC1=CC2=C(C3=CC=CC=C3C(=O)OCC)C3C=C(C)C(=CC=3OC2=CC1=[N+]CC)NCC |^1:28|
-[Cl-].CC1=CC2=C(C3=CC=CC=C3C(=O)OCC)C3C=C(C)C(=CC=3OC2=CC1=[N+]CC)NCC |^1:28|
-[Cl-].CC1=CC2=C(C3=CC=CC=C3C(=O)OCC)C3C=C(C)C(=CC=3OC2=CC1=[N+]CC)NCC |^1:28|
+[Cl-].CC1=CC2=C(C3=CC=CC=C3C(=O)OCC)C3C=C(C)C(=CC=3OC2=CC1=[N+]CC)NCC
+[Cl-].CC1=CC2=C(C3=CC=CC=C3C(=O)OCC)C3C=C(C)C(=CC=3OC2=CC1=[N+]CC)NCC
+[Cl-].CC1=CC2=C(C3=CC=CC=C3C(=O)OCC)C3C=C(C)C(=CC=3OC2=CC1=[N+]CC)NCC
+[Cl-].CC1=CC2=C(C3=CC=CC=C3C(=O)OCC)C3C=C(C)C(=CC=3OC2=CC1=[N+]CC)NCC
 1176 structure-1181 C12C3=C4O[C@@](C3=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H]([C@H](\C=C\C=C(/C(NC(=C(C=1C(O)=C4C)O)C(=C2O)/C=N/N5CCN(CC5)C)=O)C)C)O)C)O)C)OC(C)=O)C)OC)C
 CN1CCN(CC1)/N=C/C1C2NC(=O)C(C)=CC=C[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](C=CO[C@@]3(C)OC4=C(C(=C(C=2O)C(O)=C4C)C=1O)C3=O)OC
 CN1CCN(CC1)/N=C/C1C2NC(=O)C(C)=CC=C[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](C=CO[C@@]3(C)OC4=C(C(=C(C=2O)C(O)=C4C)C=1O)C3=O)OC
@@ -9394,10 +9394,10 @@ CC(C)(O)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2/C(/CCC[C@@]21C)=C/C=C1/C[C@@H](O)CCC/1
 CC(C)(O)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2/C(/CCC[C@@]21C)=C/C=C1/C[C@@H](O)CCC/1=C
 CC(C)(O)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2/C(/CCC[C@@]21C)=C/C=C1/C[C@@H](O)CCC/1=C
 1191 structure-1197 [Se]
-[Se] |^3:0|
-[Se] |^3:0|
-[Se] |^3:0|
-[Se] |^3:0|
+[Se]
+[Se]
+[Se]
+[Se]
 1192 structure-1198 [S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[S-]C(N(CC)CC)=S.[Se+4]
 [Se+4].CCN(CC)C([S-])=S.CCN(CC)C([S-])=S.CCN(CC)C([S-])=S.CCN(CC)C([S-])=S
 [Se+4].CCN(CC)C([S-])=S.CCN(CC)C([S-])=S.CCN(CC)C([S-])=S.CCN(CC)C([S-])=S
@@ -10219,10 +10219,10 @@ C=CN1CCCC1=O
 C=CN1CCCC1=O
 C=CN1CCCC1=O
 1356 structure-1365 C(/C1=CC=C(C=C1)N(CC2=CC(=CC=C2)S(=O)(=O)[O-])CC)(=C3\C=C/C(C=C3)=[N+](/CC4=CC(=CC=C4)S(=O)(=O)[O-])CC)C5=CC=C(C=C5)N(C)C.[Na+]
-[Na+].CN(C)C1C=CC(=CC=1)C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)=C1C=CC(C=C1)=[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)CC |c:32,t:39|
-[Na+].CN(C)C1C=CC(=CC=1)C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)=C1C=CC(C=C1)=[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)CC |c:32,t:39|
-[Na+].CN(C)C1C=CC(=CC=1)C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)=C1C=CC(C=C1)=[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)CC |c:32,t:39|
-[Na+].CN(C)C1C=CC(=CC=1)C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)=C1C=CC(C=C1)=[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)CC |c:32,t:39|
+[Na+].CN(C)C1C=CC(=CC=1)C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)=C1C=CC(C=C1)=[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)CC
+[Na+].CN(C)C1C=CC(=CC=1)C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)=C1C=CC(C=C1)=[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)CC
+[Na+].CN(C)C1C=CC(=CC=1)C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)=C1C=CC(C=C1)=[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)CC
+[Na+].CN(C)C1C=CC(=CC=1)C(C1C=CC(=CC=1)N(CC1=CC(=CC=C1)S([O-])(=O)=O)CC)=C1C=CC(C=C1)=[N+](CC1=CC(=CC=C1)S([O-])(=O)=O)CC
 1357 structure-1366 O[C@H]1[C@@H](NC(CO)CO)C[C@](O)(CO)[C@@H](O)[C@@H]1O
 OC[C@@]1(O)C[C@H](NC(CO)CO)[C@H](O)[C@@H](O)[C@@H]1O
 OC[C@@]1(O)C[C@H](NC(CO)CO)[C@H](O)[C@@H](O)[C@@H]1O
@@ -10529,10 +10529,10 @@ SMILES saver: unsure hydrogen count on atom #0
 [F-].[F-].[F-].[F-].[F-].[F-].[Si+4].[As+5].C/C(/[O-])=C/C(C)=O.C/C(/[O-])=C/C(C)=O.C/C(/[O-])=C/C(C)=O
 [F-].[F-].[F-].[F-].[F-].[F-].[Si+4].[As+5].C/C(/[O-])=C/C(C)=O.C/C(/[O-])=C/C(C)=O.C/C(/[O-])=C/C(C)=O
 25 structure-55
-C[As@]1(O)CO1 |^1:1|
-C[As@]1(O)CO1 |^1:1|
-C[As@]1(O)CO1 |^1:1|
-C[As@]1(O)CO1 |^1:1|
+C[As@]1(O)CO1
+C[As@]1(O)CO1
+C[As@]1(O)CO1
+C[As@]1(O)CO1
 26 structure-59
 SMILES saver: unsure hydrogen count on atom #0
 27 structure-61
@@ -10898,10 +10898,10 @@ CC1CC(C2C=CCl(=CC=2)C(Cl)(Cl)Cl)C(CC=1)(C(N)=O)C(O)=O
 [O-][N+](=O)C1C=CC(CBrCBrC(O)=O)=C(C=1)[N+]([O-])=O
 [O-][N+](=O)C1C=CC(CBrCBrC(O)=O)=C(C=1)[N+]([O-])=O
 14 structure-243
-CC(=O)NC1CC(C)(C)N(O)C(C)(C)C1 |^3:10|
-CC(=O)NC1CC(C)(C)N(O)C(C)(C)C1 |^3:10|
-CC(=O)NC1CC(C)(C)N(O)C(C)(C)C1 |^3:10|
-CC(=O)NC1CC(C)(C)N(O)C(C)(C)C1 |^3:10|
+CC(=O)NC1CC(C)(C)N(O)C(C)(C)C1
+CC(=O)NC1CC(C)(C)N(O)C(C)(C)C1
+CC(=O)NC1CC(C)(C)N(O)C(C)(C)C1
+CC(=O)NC1CC(C)(C)N(O)C(C)(C)C1
 15 structure-267
 [Na+].[Na+].I[Bi-2](I)(I)(I)I
 [Na+].[Na+].I[Bi-2](I)(I)(I)I
diff --git a/api/tests/integration/ref/inchi/basic.py.out b/api/tests/integration/ref/inchi/basic.py.out
index cb7cadad3b..bd8da91015 100644
--- a/api/tests/integration/ref/inchi/basic.py.out
+++ b/api/tests/integration/ref/inchi/basic.py.out
@@ -29,7 +29,7 @@ InChI=1S/C6H7N5/c1-3-4-5(11-10-3)6(7)9-2-8-4/h2H,7H2,1H3,(H,8,9)
 AuxInfo=1/1/N:1,9,2,11,5,6,7,10,8,3,4/rA:11CCNNCCNNCNC/rB:s1;s2;d3;s4;d5;s6;s6;d8;s9;d2s5s10;/rC:;;;;;;;;;;;
 CC1=C2NC=NC(N)=C2N=N1
 *** Extra stereo info for large cycles with alternated bonds ***
-C1C=CC=CC=CC=CC=CC=CC=CC=CC=1 |c:3,9,15,t:1,5,7,11,13,17|
+C1C=CC=CC=CC=CC=CC=CC=CC=CC=1
 *** Tetra-valent S special case ***
 InChI=1S/C15H18FN3OS/c1-21-11-19(10-17)18-8-6-13(7-9-18)15(20)12-2-4-14(16)5-3-12/h2-5,11,13,21H,6-9H2,1H3
 InChI=1S/C15H18FN3OS/c1-21-11-19(10-17)18-8-6-13(7-9-18)15(20)12-2-4-14(16)5-3-12/h2-5,11,13,21H,6-9H2,1H3
diff --git a/api/tests/integration/ref/inchi/compare.py.out b/api/tests/integration/ref/inchi/compare.py.out
index 8927473958..17d2bfde1e 100644
--- a/api/tests/integration/ref/inchi/compare.py.out
+++ b/api/tests/integration/ref/inchi/compare.py.out
@@ -1794,11 +1794,11 @@ Warning: CSmiles are different:
   CSmiles1: CC(O)=O.[Hg]c1ccccc1
   InChI1: InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);
   Smiles2: C1C=C[C]=CC=1.CC(O)=O.[Hg] |^1:3|
-  CSmiles2: [Hg].CC(O)=O.c1cccc[c]1 |^1:10|
+  CSmiles2: [Hg].CC(O)=O.c1cccc[c]1
   InChI2: InChI=1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);
 Warning: CSmiles are different:
   CC(O)=O.[Hg]c1ccccc1
-  [Hg].CC(O)=O.c1cccc[c]1 |^1:10|
+  [Hg].CC(O)=O.c1cccc[c]1
 
   InChI key: VZMLVEGOODGDCT-UHFFFAOYSA-N
 185:
@@ -13068,11 +13068,11 @@ Warning: CSmiles are different:
   CSmiles1: O.[O-]C(=O)c1ccccc1C1c2cc(Br)c([O-])c([Hg])c2OC2=CC(=O)C(Br)=CC2=1
   InChI1: InChI=1S/C20H9Br2O5.Hg.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;/h1-7,24H,(H,25,26);;1H2/p-2
   Smiles2: C1C=C(C2=C3C(OC4=C2C=C(Br)C([O])=C4)=C=C([O-])C(Br)=C3)C(C([O-])=O)=CC=1.[Hg].O |^1:13|
-  CSmiles2: O.[Hg].[O-]C1=C=C2Oc3cc([O])c(Br)cc3C(c3ccccc3C([O-])=O)=C2C=C1Br |^1:10|
+  CSmiles2: O.[Hg].[O-]C1=C=C2Oc3cc([O])c(Br)cc3C(c3ccccc3C([O-])=O)=C2C=C1Br
   InChI2: InChI=1S/C20H9Br2O5.Hg.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;/h1-7,24H,(H,25,26);;1H2/p-2
 Warning: CSmiles are different:
   O.[O-]C(=O)c1ccccc1C1c2cc(Br)c([O-])c([Hg])c2OC2=CC(=O)C(Br)=CC2=1
-  O.[Hg].[O-]C1=C=C2Oc3cc([O])c(Br)cc3C(c3ccccc3C([O-])=O)=C2C=C1Br |^1:10|
+  O.[Hg].[O-]C1=C=C2Oc3cc([O])c(Br)cc3C(c3ccccc3C([O-])=O)=C2C=C1Br
 
   InChI key: NDMVPGYBWSZHHS-UHFFFAOYSA-L
   Warning: Proton(s) added/removed
@@ -17487,11 +17487,11 @@ Warning: CSmiles are different:
   CSmiles1: CC[Hg+].[O-]C(=O)c1ccccc1[S-]
   InChI1: InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-2
   Smiles2: C1C=C(C([O-])=O)C([S-])=CC=1.[CH2]C.[Hg+] |^1:10|
-  CSmiles2: [Hg+].C[CH2].[O-]C(=O)c1ccccc1[S-] |^1:2|
+  CSmiles2: [Hg+].C[CH2].[O-]C(=O)c1ccccc1[S-]
   InChI2: InChI=1S/C7H6O2S.C2H5.Hg/c8-7(9)5-3-1-2-4-6(5)10;1-2;/h1-4,10H,(H,8,9);1H2,2H3;/q;;+1/p-2
 Warning: CSmiles are different:
   CC[Hg+].[O-]C(=O)c1ccccc1[S-]
-  [Hg+].C[CH2].[O-]C(=O)c1ccccc1[S-] |^1:2|
+  [Hg+].C[CH2].[O-]C(=O)c1ccccc1[S-]
 
   InChI key: HXQVQGWHFRNKMS-UHFFFAOYSA-L
   Warning: Proton(s) added/removed
@@ -18734,12 +18734,8 @@ Warning: CSmiles are different:
   CSmiles1: OC(=O)C(O)[C@@H](O)C(O)=O
   InChI1: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2?/m1/s1
   Smiles2: [C@@](O)(C(O)=O)(C(O)(C(O)=O)[H])[H] |a:0,w:5|
-  CSmiles2: OC(=O)C(O)[C@@H](O)C(O)=O |w:3,a:5|
+  CSmiles2: OC(=O)C(O)[C@@H](O)C(O)=O
   InChI2: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2?/m1/s1
-Warning: CSmiles are different:
-  OC(=O)C(O)[C@@H](O)C(O)=O
-  OC(=O)C(O)[C@@H](O)C(O)=O |w:3,a:5|
-
   InChI key: FEWJPZIEWOKRBE-ZILXKATJSA-N
 1883:
   Smiles1: O[C@@H]1[C@@H](N2CCOCC2)C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1
@@ -18771,12 +18767,8 @@ Warning: CSmiles are different:
   CSmiles1: CC(=O)OCC(=O)[C@@]1(O)[C@H](Cl)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C
   InChI1: InChI=1S/C23H27ClF2O6/c1-11(27)32-10-19(30)23(31)17(24)8-13-14-7-16(25)15-6-12(28)4-5-20(15,2)22(14,26)18(29)9-21(13,23)3/h4-6,13-14,16-18,29,31H,7-10H2,1-3H3/t13?,14?,16-,17+,18-,20-,21-,22-,23-/m0/s1
   Smiles2: CC(OCC(=O)[C@]1(O)[C@@]2(C(C3([C@@](F)([C@@]4(C([C@](F)([H])C3)=CC(=O)C=C4)C)[C@](O)([H])C2)[H])([H])C[C@]1(Cl)[H])C)=O |a:6,8,11,13,15,25,32,w:9,10|
-  CSmiles2: CC(=O)OCC(=O)[C@@]1(O)[C@H](Cl)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C |a:7,9,15,23,25,27,30,w:12,13|
+  CSmiles2: CC(=O)OCC(=O)[C@@]1(O)[C@H](Cl)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C
   InChI2: InChI=1S/C23H27ClF2O6/c1-11(27)32-10-19(30)23(31)17(24)8-13-14-7-16(25)15-6-12(28)4-5-20(15,2)22(14,26)18(29)9-21(13,23)3/h4-6,13-14,16-18,29,31H,7-10H2,1-3H3/t13?,14?,16-,17+,18-,20-,21-,22-,23-/m0/s1
-Warning: CSmiles are different:
-  CC(=O)OCC(=O)[C@@]1(O)[C@H](Cl)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C
-  CC(=O)OCC(=O)[C@@]1(O)[C@H](Cl)CC2C3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C |a:7,9,15,23,25,27,30,w:12,13|
-
   InChI key: HKCOVWKPDSUVTL-AVLAGDDTSA-N
 1887:
   Smiles1: O[C@]1(C(CO)=O)CC[C@@H]2[C@]1(C)CC([C@@H]1[C@@]3(C)CC[C@H](C[C@H]3CC[C@H]12)O)=O
@@ -19088,12 +19080,8 @@ Warning: CSmiles are different:
   CSmiles1: O=C1CC2OCC=C3CN4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61
   InChI1: InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16?,17-,19-,20?,21+/m0/s1
   Smiles2: C1C=C2[C@@]34C5(N(C(=O)CC6(OCC=C7[C@]([C@@]65[H])([H])C[C@@]3(N(C7)CC4)[H])[H])C2=CC=1)[H] |a:3,14,15,19,w:4,9|
-  CSmiles2: O=C1CC2OCC=C3CN4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61 |w:3,13,a:12,14,15,17|
+  CSmiles2: O=C1CC2OCC=C3CN4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61
   InChI2: InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16?,17-,19-,20?,21+/m0/s1
-Warning: CSmiles are different:
-  O=C1CC2OCC=C3CN4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61
-  O=C1CC2OCC=C3CN4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61 |w:3,13,a:12,14,15,17|
-
   InChI key: QMGVPVSNSZLJIA-XBPPHNHDSA-N
 1922:
   Smiles1: O[C@@H]([C@@H](C(CO)=O)O)[C@@H](CO)O
@@ -19158,11 +19146,11 @@ Warning: CSmiles are different:
   CSmiles1: NC1NC2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N(C=O)C=2C(=O)N=1
   InChI1: InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1
   Smiles2: C1=C(C(=O)N[C@@](C(O)=O)([H])CCC(O)=O)C=CC(NCC2(N(C3C(O)=NC(NC=3NC2)=N)C=O)[H])=C1 |a:5,w:20|
-  CSmiles2: N=C1NC2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N(C=O)C=2C(O)=N1 |w:6,a:18|
+  CSmiles2: N=C1NC2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N(C=O)C=2C(O)=N1
   InChI2: InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12?,13-/m0/s1
 Warning: CSmiles are different:
   NC1NC2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N(C=O)C=2C(=O)N=1
-  N=C1NC2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N(C=O)C=2C(O)=N1 |w:6,a:18|
+  N=C1NC2NCC(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N(C=O)C=2C(O)=N1
 
   InChI key: VVIAGPKUTFNRDU-ABLWVSNPSA-N
 1930:
@@ -19331,24 +19319,16 @@ Warning: CSmiles are different:
   CSmiles1: C[C@]12CCC3C(CC[C@]4(O)C[C@H](CC[C@@]43C=O)OC(C)=O)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1
   InChI1: InChI=1S/C25H34O7/c1-15(27)32-17-3-8-23(14-26)19-4-7-22(2)18(16-11-21(28)31-13-16)6-10-25(22,30)20(19)5-9-24(23,29)12-17/h11,14,17-20,29-30H,3-10,12-13H2,1-2H3/t17-,18+,19?,20?,22+,23-,24-,25-/m0/s1
   Smiles2: CC(O[C@]1([H])C[C@]2(O)[C@](C3(C([C@]4(O)[C@@]([C@@]([H])(C5COC(=O)C=5)CC4)(CC3)C)([H])CC2)[H])(C=O)CC1)=O |a:3,6,8,11,13,14,w:9,10|
-  CSmiles2: C[C@]12CCC3C(CC[C@]4(O)C[C@H](CC[C@@]43C=O)OC(C)=O)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1 |a:1,8,11,14,21,25,w:4,5|
+  CSmiles2: C[C@]12CCC3C(CC[C@]4(O)C[C@H](CC[C@@]43C=O)OC(C)=O)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1
   InChI2: InChI=1S/C25H34O7/c1-15(27)32-17-3-8-23(14-26)19-4-7-22(2)18(16-11-21(28)31-13-16)6-10-25(22,30)20(19)5-9-24(23,29)12-17/h11,14,17-20,29-30H,3-10,12-13H2,1-2H3/t17-,18+,19?,20?,22+,23-,24-,25-/m0/s1
-Warning: CSmiles are different:
-  C[C@]12CCC3C(CC[C@]4(O)C[C@H](CC[C@@]43C=O)OC(C)=O)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1
-  C[C@]12CCC3C(CC[C@]4(O)C[C@H](CC[C@@]43C=O)OC(C)=O)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1 |a:1,8,11,14,21,25,w:4,5|
-
   InChI key: JLZAERUVCODZQO-JJTVRZIESA-N
 1948:
   Smiles1: S(=O)(=O)(O)O.O1CC=C2[C@@H]3C[C@@H]4N(C2)CC[C@]24C4=CC=CC=C4N4C(CC1[C@H]3C24)=O.O1CC=C2[C@@H]3C[C@@H]4N(C2)CC[C@]24C4=CC=CC=C4N4C(CC1[C@H]3C24)=O
   CSmiles1: OS(O)(=O)=O.O=C1CC2OCC=C3CN4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61.O=C1CC2OCC=C3CN4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61
   InChI1: InChI=1S/2C21H22N2O2.H2O4S/c2*24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;1-5(2,3)4/h2*1-5,13,16-17,19-20H,6-11H2;(H2,1,2,3,4)/t2*13-,16?,17-,19-,20?,21+;/m00./s1
   Smiles2: C1C=C2[C@@]34C5(N(C(=O)CC6(OCC=C7[C@]([C@@]65[H])([H])C[C@@]3(N(C7)CC4)[H])[H])C2=CC=1)[H].C1C=C2[C@@]34C5(N(C(=O)CC6(OCC=C7[C@]([C@@]65[H])([H])C[C@@]3(N(C7)CC4)[H])[H])C2=CC=1)[H].OS(=O)(=O)O |a:3,14,15,19,33,44,45,49,w:4,9,34,39|
-  CSmiles2: OS(O)(=O)=O.O=C1CC2OCC=C3CN4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61.O=C1CC2OCC=C3CN4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61 |w:8,18,33,43,a:17,19,20,22,42,44,45,47|
+  CSmiles2: OS(O)(=O)=O.O=C1CC2OCC=C3CN4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61.O=C1CC2OCC=C3CN4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61
   InChI2: InChI=1S/2C21H22N2O2.H2O4S/c2*24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;1-5(2,3)4/h2*1-5,13,16-17,19-20H,6-11H2;(H2,1,2,3,4)/t2*13-,16?,17-,19-,20?,21+;/m00./s1
-Warning: CSmiles are different:
-  OS(O)(=O)=O.O=C1CC2OCC=C3CN4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61.O=C1CC2OCC=C3CN4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61
-  OS(O)(=O)=O.O=C1CC2OCC=C3CN4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61.O=C1CC2OCC=C3CN4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61 |w:8,18,33,43,a:17,19,20,22,42,44,45,47|
-
   InChI key: GOOCRIHPADOQAS-UESGLFQPSA-N
 1949:
   Smiles1: O=C1C(C)(C2C=CC=CC=2)C(CC)C(=O)N1
@@ -19701,12 +19681,8 @@ Warning: CSmiles are different:
   CSmiles1: [O-][N+]([O-])=O.O=C1CC2OCC=C3C[NH+]4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61
   InChI1: InChI=1S/C21H22N2O2.NO3/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;2-1(3)4/h1-5,13,16-17,19-20H,6-11H2;/q;-1/p+1/t13-,16?,17-,19-,20?,21+;/m0./s1
   Smiles2: C1C=C2[C@@]34C5(N(C(=O)CC6(OCC=C7[C@]([C@@]65[H])([H])C[C@@]3([NH+](C7)CC4)[H])[H])C2=CC=1)[H].[N+](=O)([O-])[O-] |a:3,14,15,19,w:4,9|
-  CSmiles2: [O-][N+]([O-])=O.O=C1CC2OCC=C3C[NH+]4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61 |w:7,17,a:16,18,19,21|
+  CSmiles2: [O-][N+]([O-])=O.O=C1CC2OCC=C3C[NH+]4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61
   InChI2: InChI=1S/C21H22N2O2.NO3/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;2-1(3)4/h1-5,13,16-17,19-20H,6-11H2;/q;-1/p+1/t13-,16?,17-,19-,20?,21+;/m0./s1
-Warning: CSmiles are different:
-  [O-][N+]([O-])=O.O=C1CC2OCC=C3C[NH+]4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61
-  [O-][N+]([O-])=O.O=C1CC2OCC=C3C[NH+]4CC[C@]56C([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61 |w:7,17,a:16,18,19,21|
-
   InChI key: JWKVPTXNWFCSIW-OFWMIIDDSA-O
   Warning: Charges were rearranged; Proton(s) added/removed
 1985:
@@ -19714,12 +19690,8 @@ Warning: CSmiles are different:
   CSmiles1: [I-].[I-].C[N+](CC)(CC)[C@@H]1CCC2[C@@H]3CCC4C[C@@H](CC[C@]4(C)C3CC[C@@]21C)[N+](C)(CC)CC
   InChI1: InChI=1S/C29H56N2.2HI/c1-9-30(7,10-2)23-17-19-28(5)22(21-23)13-14-24-25-15-16-27(31(8,11-3)12-4)29(25,6)20-18-26(24)28;;/h22-27H,9-21H2,1-8H3;2*1H/q+2;;/p-2/t22?,23-,24+,25?,26?,27-,28+,29+;;/m1../s1
   Smiles2: CC[N+]([C@@]1([H])CC2([C@@](C3([H])[C@@](C4([C@@]([C@@]([N+](CC)(CC)C)([H])CC4)(CC3)C)[H])([H])CC2)(CC1)C)[H])(CC)C.[I-].[I-] |a:3,7,10,12,13,w:6,8,11|
-  CSmiles2: [I-].[I-].C[N+](CC)(CC)[C@@H]1CCC2[C@@H]3CCC4C[C@@H](CC[C@]4(C)C3CC[C@@]21C)[N+](C)(CC)CC |a:8,12,17,20,25,w:11,15,22|
+  CSmiles2: [I-].[I-].C[N+](CC)(CC)[C@@H]1CCC2[C@@H]3CCC4C[C@@H](CC[C@]4(C)C3CC[C@@]21C)[N+](C)(CC)CC
   InChI2: InChI=1S/C29H56N2.2HI/c1-9-30(7,10-2)23-17-19-28(5)22(21-23)13-14-24-25-15-16-27(31(8,11-3)12-4)29(25,6)20-18-26(24)28;;/h22-27H,9-21H2,1-8H3;2*1H/q+2;;/p-2/t22?,23-,24+,25?,26?,27-,28+,29+;;/m1../s1
-Warning: CSmiles are different:
-  [I-].[I-].C[N+](CC)(CC)[C@@H]1CCC2[C@@H]3CCC4C[C@@H](CC[C@]4(C)C3CC[C@@]21C)[N+](C)(CC)CC
-  [I-].[I-].C[N+](CC)(CC)[C@@H]1CCC2[C@@H]3CCC4C[C@@H](CC[C@]4(C)C3CC[C@@]21C)[N+](C)(CC)CC |a:8,12,17,20,25,w:11,15,22|
-
   InChI key: HQYJGSBDTMCORH-UVLJULLJSA-L
   Warning: Proton(s) added/removed
 1986:
@@ -19727,12 +19699,8 @@ Warning: CSmiles are different:
   CSmiles1: [I-].[I-].C[N+](C)(C)[C@@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)C3CC[C@@]21C)[N+](C)(C)C
   InChI1: InChI=1S/C25H48N2.2HI/c1-24-15-13-19(26(3,4)5)17-18(24)9-10-20-21-11-12-23(27(6,7)8)25(21,2)16-14-22(20)24;;/h18-23H,9-17H2,1-8H3;2*1H/q+2;;/p-2/t18-,19+,20-,21?,22?,23+,24-,25-;;/m0../s1
   Smiles2: C[C@@]12C3([H])[C@@](C4([C@@]([C@@]([N+](C)(C)C)([H])CC4)(CC3)C)[H])([H])CC[C@@]1([H])C[C@@]([N+](C)(C)C)([H])CC2.[I-].[I-] |a:1,4,6,7,22,25,w:2,5|
-  CSmiles2: [I-].[I-].C[N+](C)(C)[C@@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)C3CC[C@@]21C)[N+](C)(C)C |a:6,10,13,15,18,23,w:9,20|
+  CSmiles2: [I-].[I-].C[N+](C)(C)[C@@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)C3CC[C@@]21C)[N+](C)(C)C
   InChI2: InChI=1S/C25H48N2.2HI/c1-24-15-13-19(26(3,4)5)17-18(24)9-10-20-21-11-12-23(27(6,7)8)25(21,2)16-14-22(20)24;;/h18-23H,9-17H2,1-8H3;2*1H/q+2;;/p-2/t18-,19+,20-,21?,22?,23+,24-,25-;;/m0../s1
-Warning: CSmiles are different:
-  [I-].[I-].C[N+](C)(C)[C@@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)C3CC[C@@]21C)[N+](C)(C)C
-  [I-].[I-].C[N+](C)(C)[C@@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)C3CC[C@@]21C)[N+](C)(C)C |a:6,10,13,15,18,23,w:9,20|
-
   InChI key: ZVIZSIIUKWNKPJ-VGFHXRMQSA-L
   Warning: Proton(s) added/removed
 1987:
@@ -20036,23 +20004,19 @@ Warning: CSmiles are different:
   CSmiles1: C[N+](C)(CC)[C@@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)C3CC[C@@]21C)[N+](C)(C)CC
   InChI1: InChI=1S/C27H52N2/c1-9-28(5,6)21-15-17-26(3)20(19-21)11-12-22-23-13-14-25(29(7,8)10-2)27(23,4)18-16-24(22)26/h20-25H,9-19H2,1-8H3/q+2/t20-,21+,22-,23?,24?,25+,26-,27-/m0/s1
   Smiles2: CC[N+]([C@@]1([H])C[C@]2([C@@](C3([H])[C@@](C4([C@@]([C@@]([N+](CC)(C)C)([H])CC4)(CC3)C)[H])([H])CC2)(CC1)C)[H])(C)C |a:3,6,7,10,12,13,w:8,11|
-  CSmiles2: C[N+](C)(CC)[C@@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)C3CC[C@@]21C)[N+](C)(C)CC |a:5,9,12,14,17,22,w:8,19|
+  CSmiles2: C[N+](C)(CC)[C@@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)C3CC[C@@]21C)[N+](C)(C)CC
   InChI2: InChI=1S/C27H52N2/c1-9-28(5,6)21-15-17-26(3)20(19-21)11-12-22-23-13-14-25(29(7,8)10-2)27(23,4)18-16-24(22)26/h20-25H,9-19H2,1-8H3/q+2/t20-,21+,22-,23?,24?,25+,26-,27-/m0/s1
-Warning: CSmiles are different:
-  C[N+](C)(CC)[C@@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)C3CC[C@@]21C)[N+](C)(C)CC
-  C[N+](C)(CC)[C@@H]1CCC2[C@@H]3CC[C@H]4C[C@@H](CC[C@]4(C)C3CC[C@@]21C)[N+](C)(C)CC |a:5,9,12,14,17,22,w:8,19|
-
   InChI key: OXDIPZDSNVKMBP-OJAUDGMTSA-N
 2020:
   Smiles1: S(C(C)=O)CCNC(CCNC(C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](N2C=NC3=C(N)N=CN=C23)O1)O)=O)=O
   CSmiles1: CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)[n]1c[n]c2c(N)[n]c[n]c12
   InChI1: InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18?,22-/m1/s1
   Smiles2: CC(SCCN=C(O)CCN=C(O)C(O)(C(COP(OP(OC[C@]1(O[C@](N2C3=NC=NC(N)=C3N=C2)([H])[C@](O)([C@@]1(OP(=O)(O)O)[H])[H])[H])(=O)O)(=O)O)(C)C)[H])=O |w:13,a:23,25,37,39|
-  CSmiles2: CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)[n]1c[n]c2c(N)[n]c[n]c12 |w:14,a:30,32,33,35|
+  CSmiles2: CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)[n]1c[n]c2c(N)[n]c[n]c12
   InChI2: InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18?,22-/m1/s1
 Warning: CSmiles are different:
   CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)[n]1c[n]c2c(N)[n]c[n]c12
-  CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)[n]1c[n]c2c(N)[n]c[n]c12 |w:14,a:30,32,33,35|
+  CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)[n]1c[n]c2c(N)[n]c[n]c12
 
   InChI key: ZSLZBFCDCINBPY-KMYLAXNMSA-N
 2021:
@@ -20443,12 +20407,8 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H]1CC[C@@H]2N(C1)CC1C(C(O)[C@H](O)[C@]3(O)C1C[C@@]14O[C@@]5(O)C(C(O)C(O)C31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O
   InChI1: InChI=1S/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27(20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/t11-,12?,13?,14-,15-,16?,17?,18?,19?,20?,21?,22-,23-,24+,25+,26-,27+/m0/s1
   Smiles2: C[C@]1([H])CN2[C@@]([C@@](O)(C3(C(O)([C@](O)([C@@]4(O)C5([C@]6(O[C@@]7(O)C([C@@]6(CC[C@@]7(O)[H])C)([H])C(O)(C5(O)[H])[H])CC4([H])C3([H])C2)[H])[H])[H])[H])C)([H])CC1 |a:1,5,6,11,13,16,18,21,24,w:8,9,15,20,29,31,36,38|
-  CSmiles2: C[C@H]1CC[C@@H]2N(C1)CC1C(C(O)[C@H](O)[C@]3(O)C1C[C@@]14O[C@@]5(O)C(C(O)C(O)C31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O |a:1,4,12,14,18,20,28,32,34,w:8,9,10,16,22,23,25,27|
+  CSmiles2: C[C@H]1CC[C@@H]2N(C1)CC1C(C(O)[C@H](O)[C@]3(O)C1C[C@@]14O[C@@]5(O)C(C(O)C(O)C31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O
   InChI2: InChI=1S/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27(20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/t11-,12?,13?,14-,15-,16?,17?,18?,19?,20?,21?,22-,23-,24+,25+,26-,27+/m0/s1
-Warning: CSmiles are different:
-  C[C@H]1CC[C@@H]2N(C1)CC1C(C(O)[C@H](O)[C@]3(O)C1C[C@@]14O[C@@]5(O)C(C(O)C(O)C31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O
-  C[C@H]1CC[C@@H]2N(C1)CC1C(C(O)[C@H](O)[C@]3(O)C1C[C@@]14O[C@@]5(O)C(C(O)C(O)C31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O |a:1,4,12,14,18,20,28,32,34,w:8,9,10,16,22,23,25,27|
-
   InChI key: CKJAABZFXLMMCS-NVLOFATISA-N
 2068:
   Smiles1: BrC1C(O)=C(Br)C=C(C2(C3=CC(Br)=C(O)C(Br)=C3C)C3=CC=CC=C3S(=O)(=O)O2)C=1C
@@ -20554,11 +20514,11 @@ Warning: CSmiles are different:
   CSmiles1: CCCC[Sn]CCCC.CCCCCCCCCCCC(O)=O.CCCCCCCCCCCC(O)=O
   InChI1: InChI=1S/2C12H24O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-4-2;/h2*2-11H2,1H3,(H,13,14);2*1,3-4H2,2H3;
   Smiles2: CCCCCCCCCCCC(O)=O.CCCCCCCCCCCC(O)=O.[CH2]CCC.[CH2]CCC.[Sn] |^1:28,32,^3:36|
-  CSmiles2: [Sn].CCCCCCCCCCCC(O)=O.CCCCCCCCCCCC(O)=O.CCC[CH2].CCC[CH2] |^3:0,^1:32,36|
+  CSmiles2: [Sn].CCCCCCCCCCCC(O)=O.CCCCCCCCCCCC(O)=O.CCC[CH2].CCC[CH2]
   InChI2: InChI=1S/2C12H24O2.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12(13)14;2*1-3-4-2;/h2*2-11H2,1H3,(H,13,14);2*1,3-4H2,2H3;
 Warning: CSmiles are different:
   CCCC[Sn]CCCC.CCCCCCCCCCCC(O)=O.CCCCCCCCCCCC(O)=O
-  [Sn].CCCCCCCCCCCC(O)=O.CCCCCCCCCCCC(O)=O.CCC[CH2].CCC[CH2] |^3:0,^1:32,36|
+  [Sn].CCCCCCCCCCCC(O)=O.CCCCCCCCCCCC(O)=O.CCC[CH2].CCC[CH2]
 
   InChI key: XWVGXTYHPCKSLV-UHFFFAOYSA-N
 2079:
@@ -20627,23 +20587,19 @@ Warning: CSmiles are different:
   CSmiles1: OC1[C@H](O)CC(O)(C[C@H]1O)C(O)=O
   InChI1: InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1
   Smiles2: C1C(O)(C(O)=O)C[C@@](O)(C(O)([H])[C@@]1(O)[H])[H] |w:1,9,a:7,12|
-  CSmiles2: OC1[C@H](O)CC(O)(C[C@H]1O)C(O)=O |w:1,5,a:2,8|
+  CSmiles2: OC1[C@H](O)CC(O)(C[C@H]1O)C(O)=O
   InChI2: InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,(H,11,12)/t3-,4-,5?,7?/m1/s1
-Warning: CSmiles are different:
-  OC1[C@H](O)CC(O)(C[C@H]1O)C(O)=O
-  OC1[C@H](O)CC(O)(C[C@H]1O)C(O)=O |w:1,5,a:2,8|
-
   InChI key: AAWZDTNXLSGCEK-LNVDRNJUSA-N
 2087:
   Smiles1: [Pb](CC)(CC)(CC)CC
   CSmiles1: CC[Pb](CC)(CC)CC
   InChI1: InChI=1S/4C2H5.Pb/c4*1-2;/h4*1H2,2H3;
   Smiles2: [CH2]C.[CH2]C.[CH2]C.[CH2]C.[Pb] |^1:0,2,4,6,^3:8|
-  CSmiles2: [Pb].C[CH2].C[CH2].C[CH2].C[CH2] |^3:0,^1:2,4,6,8|
+  CSmiles2: [Pb].C[CH2].C[CH2].C[CH2].C[CH2]
   InChI2: InChI=1S/4C2H5.Pb/c4*1-2;/h4*1H2,2H3;
 Warning: CSmiles are different:
   CC[Pb](CC)(CC)CC
-  [Pb].C[CH2].C[CH2].C[CH2].C[CH2] |^3:0,^1:2,4,6,8|
+  [Pb].C[CH2].C[CH2].C[CH2].C[CH2]
 
   InChI key: MRMOZBOQVYRSEM-UHFFFAOYSA-N
 2088:
@@ -20899,24 +20855,16 @@ Warning: CSmiles are different:
   CSmiles1: CC(C)C1C=C2CCC3[C@@](C)(CCC[C@]3(C)[C@H]2CC=1)C(O)=O
   InChI1: InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/t16-,17?,19+,20+/m0/s1
   Smiles2: CC(C1C=C2[C@]([C@@]3(C([C@](C(O)=O)(CCC3)C)([H])CC2)C)([H])CC=1)C |a:5,6,8,w:7|
-  CSmiles2: CC(C)C1C=C2CCC3[C@@](C)(CCC[C@]3(C)[C@H]2CC=1)C(O)=O |w:8,a:9,14,16|
+  CSmiles2: CC(C)C1C=C2CCC3[C@@](C)(CCC[C@]3(C)[C@H]2CC=1)C(O)=O
   InChI2: InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,21,22)/t16-,17?,19+,20+/m0/s1
-Warning: CSmiles are different:
-  CC(C)C1C=C2CCC3[C@@](C)(CCC[C@]3(C)[C@H]2CC=1)C(O)=O
-  CC(C)C1C=C2CCC3[C@@](C)(CCC[C@]3(C)[C@H]2CC=1)C(O)=O |w:8,a:9,14,16|
-
   InChI key: RWWVEQKPFPXLGL-RMGPQRKISA-N
 2117:
   Smiles1: Cl[C@@]12C3(C=CC(C=C3CCC1C1CC[C@@](C(COC(C)=O)=O)(O)C1(C)CC2Cl)=O)C
   CSmiles1: CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(Cl)CC12C
   InChI1: InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16?,17?,18?,20?,21?,22-,23-/m0/s1
   Smiles2: CC(OCC(=O)[C@]1(O)C2(C(C3([C@@](Cl)(C4(C(=CC(=O)C=C4)CC3)C)C(Cl)([H])C2)[H])([H])CC1)C)=O |a:6,11,w:8,9,10,13,23|
-  CSmiles2: CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(Cl)CC12C |a:7,23,w:11,12,21,25,28|
+  CSmiles2: CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(Cl)CC12C
   InChI2: InChI=1S/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16?,17?,18?,20?,21?,22-,23-/m0/s1
-Warning: CSmiles are different:
-  CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(Cl)CC12C
-  CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(Cl)C(Cl)CC12C |a:7,23,w:11,12,21,25,28|
-
   InChI key: YNNURTVKPVJVEI-KTPJVQSHSA-N
 2118:
   Smiles1: O=C(C)C=CC1C(C)=CCC(C)C1(C)C
@@ -21111,12 +21059,8 @@ Warning: CSmiles are different:
   CSmiles1: CC(CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
   InChI1: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13?,14-,15+,16+,17-,18-,19+,20-,22-,23-,24+/m0/s1
   Smiles2: CC([C@@]1([C@]2([C@](O)([H])C[C@@]3([C@@]4([C@]([H])(C[C@@](O)([C@@]3([H])[C@]2([H])CC1)[H])C[C@@](O)([H])CC4)C)[H])C)[H])([H])CCC(O)=O |w:1,a:2,3,4,8,9,10,13,15,17,23|
-  CSmiles2: CC(CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O |w:1,a:7,10,11,12,14,16,18,22,25,27|
+  CSmiles2: CC(CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
   InChI2: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13?,14-,15+,16+,17-,18-,19+,20-,22-,23-,24+/m0/s1
-Warning: CSmiles are different:
-  CC(CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
-  CC(CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O |w:1,a:7,10,11,12,14,16,18,22,25,27|
-
   InChI key: BHQCQFFYRZLCQQ-UDTVJMINSA-N
 2141:
   Smiles1: ClC1C=CC(NC(C2C=CC=CC=2)=O)=C2C(C3=CC=CC=C3C(=O)C=12)=O
@@ -21570,11 +21514,11 @@ Warning: CSmiles are different:
   CSmiles1: COC(C[Hg])Cc1cccc2C=C(C(=O)Oc21)C(O)=O
   InChI1: InChI=1S/C14H13O5.Hg/c1-8(18-2)6-9-4-3-5-10-7-11(13(15)16)14(17)19-12(9)10;/h3-5,7-8H,1,6H2,2H3,(H,15,16);
   Smiles2: [CH2]C(OC)CC1=C2OC(=O)C(C(O)=O)=CC2=CC=C1.[Hg] |^1:0|
-  CSmiles2: [Hg].COC([CH2])Cc1cccc2C=C(C(=O)Oc21)C(O)=O |^1:4|
+  CSmiles2: [Hg].COC([CH2])Cc1cccc2C=C(C(=O)Oc21)C(O)=O
   InChI2: InChI=1S/C14H13O5.Hg/c1-8(18-2)6-9-4-3-5-10-7-11(13(15)16)14(17)19-12(9)10;/h3-5,7-8H,1,6H2,2H3,(H,15,16);
 Warning: CSmiles are different:
   COC(C[Hg])Cc1cccc2C=C(C(=O)Oc21)C(O)=O
-  [Hg].COC([CH2])Cc1cccc2C=C(C(=O)Oc21)C(O)=O |^1:4|
+  [Hg].COC([CH2])Cc1cccc2C=C(C(=O)Oc21)C(O)=O
 
   InChI key: RVQKNQAGOZRAME-UHFFFAOYSA-N
   Warning: Omitted undefined stereo
@@ -21623,11 +21567,11 @@ Warning: CSmiles are different:
   CSmiles1: C[Hg+].[O-]c1cccc2ccc[n]c21
   InChI1: InChI=1S/C9H7NO.CH3.Hg/c11-8-5-1-3-7-4-2-6-10-9(7)8;;/h1-6,11H;1H3;/q;;+1/p-1
   Smiles2: C1C=C([O-])C2N=CC=CC=2C=1.[CH3].[Hg+] |^1:11|
-  CSmiles2: [CH3].[Hg+].[O-]c1cccc2ccc[n]c21 |^1:0|
+  CSmiles2: [CH3].[Hg+].[O-]c1cccc2ccc[n]c21
   InChI2: InChI=1S/C9H7NO.CH3.Hg/c11-8-5-1-3-7-4-2-6-10-9(7)8;;/h1-6,11H;1H3;/q;;+1/p-1
 Warning: CSmiles are different:
   C[Hg+].[O-]c1cccc2ccc[n]c21
-  [CH3].[Hg+].[O-]c1cccc2ccc[n]c21 |^1:0|
+  [CH3].[Hg+].[O-]c1cccc2ccc[n]c21
 
   InChI key: UHWDBWXPVYKTCB-UHFFFAOYSA-M
   Warning: Proton(s) added/removed
@@ -21769,12 +21713,8 @@ Warning: CSmiles are different:
   CSmiles1: OC([C@H](O)CO)[C@@H](O)CO
   InChI1: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?
   Smiles2: C(O)[C@](O)(C(O)([H])[C@@](O)([H])CO)[H] |a:2,7,w:4|
-  CSmiles2: OC([C@H](O)CO)[C@@H](O)CO |w:1,a:2,6|
+  CSmiles2: OC([C@H](O)CO)[C@@H](O)CO
   InChI2: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?
-Warning: CSmiles are different:
-  OC([C@H](O)CO)[C@@H](O)CO
-  OC([C@H](O)CO)[C@@H](O)CO |w:1,a:2,6|
-
   InChI key: HEBKCHPVOIAQTA-NGQZWQHPSA-N
 2215:
   Smiles1: OC(C(CC)CC)=O
@@ -22029,11 +21969,11 @@ Warning: CSmiles are different:
   CSmiles1: Oc1ccccc1[Hg]Cl
   InChI1: InChI=1S/C6H5O.ClH.Hg/c7-6-4-2-1-3-5-6;;/h1-4,7H;1H;/q;;+1/p-1
   Smiles2: C1C=[C]C([O-])=CC=1.Cl.[Hg+] |^1:2|
-  CSmiles2: Cl.[Hg+].[O-]c1cccc[c]1 |^1:8|
+  CSmiles2: Cl.[Hg+].[O-]c1cccc[c]1
   InChI2: InChI=1S/C6H5O.ClH.Hg/c7-6-4-2-1-3-5-6;;/h1-4,7H;1H;/q;;+1/p-1
 Warning: CSmiles are different:
   Oc1ccccc1[Hg]Cl
-  Cl.[Hg+].[O-]c1cccc[c]1 |^1:8|
+  Cl.[Hg+].[O-]c1cccc[c]1
 
   InChI key: GABVDWALKPAUEQ-UHFFFAOYSA-M
   Warning: Proton(s) added/removed
@@ -22813,11 +22753,11 @@ Warning: CSmiles are different:
   CSmiles1: [AlH2]Cl
   InChI1: InChI=1S/Al.ClH.2H/h;1H;;/q+1;;;/p-1
   Smiles2: [Al+].[Cl-].[H].[H] |^3:0|
-  CSmiles2: [H].[H].[Al+].[Cl-] |^3:2|
+  CSmiles2: [H].[H].[Al+].[Cl-]
   InChI2: InChI=1S/Al.ClH.2H/h;1H;;/q+1;;;/p-1
 Warning: CSmiles are different:
   [AlH2]Cl
-  [H].[H].[Al+].[Cl-] |^3:2|
+  [H].[H].[Al+].[Cl-]
 
   InChI key: SOGXWMAAMKKQCB-UHFFFAOYSA-M
   Warning: Proton(s) added/removed
@@ -23457,11 +23397,11 @@ Warning: CSmiles are different:
   CSmiles1: O.[Hg]c1ccccc1
   InChI1: InChI=1S/C6H5.Hg.H2O/c1-2-4-6-5-3-1;;/h1-5H;;1H2
   Smiles2: C1C=C[C]=CC=1.[Hg].O |^1:3|
-  CSmiles2: O.[Hg].c1cccc[c]1 |^1:7|
+  CSmiles2: O.[Hg].c1cccc[c]1
   InChI2: InChI=1S/C6H5.Hg.H2O/c1-2-4-6-5-3-1;;/h1-5H;;1H2
 Warning: CSmiles are different:
   O.[Hg]c1ccccc1
-  O.[Hg].c1cccc[c]1 |^1:7|
+  O.[Hg].c1cccc[c]1
 
   InChI key: MSYUMXXVCSLXMR-UHFFFAOYSA-N
 2410:
@@ -23789,11 +23729,11 @@ Warning: CSmiles are different:
   CSmiles1: [O-]B(O)O.[Hg+]c1ccccc1
   InChI1: InChI=1S/C6H5.BH2O3.Hg/c1-2-4-6-5-3-1;2-1(3)4;/h1-5H;2-3H;/q;-1;+1
   Smiles2: C1C=C[C]=CC=1.B([O-])(O)O.[Hg+] |^1:3|
-  CSmiles2: [Hg+].[O-]B(O)O.c1cccc[c]1 |^1:10|
+  CSmiles2: [Hg+].[O-]B(O)O.c1cccc[c]1
   InChI2: InChI=1S/C6H5.BH2O3.Hg/c1-2-4-6-5-3-1;2-1(3)4;/h1-5H;2-3H;/q;-1;+1
 Warning: CSmiles are different:
   [O-]B(O)O.[Hg+]c1ccccc1
-  [Hg+].[O-]B(O)O.c1cccc[c]1 |^1:10|
+  [Hg+].[O-]B(O)O.c1cccc[c]1
 
   InChI key: VUXSPDNLYQTOSY-UHFFFAOYSA-N
 2448:
@@ -24020,11 +23960,11 @@ Warning: CSmiles are different:
   CSmiles1: CCCCCCCCC=CCCCCCCCC(O)=O.[Hg]c1ccccc1
   InChI1: InChI=1S/C18H34O2.C6H5.Hg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-4-6-5-3-1;/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-5H;
   Smiles2: CCCCCCCCC=CCCCCCCCC(O)=O.C1C=C[C]=CC=1.[Hg] |^1:23|
-  CSmiles2: [Hg].CCCCCCCCC=CCCCCCCCC(O)=O.c1cccc[c]1 |^1:26|
+  CSmiles2: [Hg].CCCCCCCCC=CCCCCCCCC(O)=O.c1cccc[c]1
   InChI2: InChI=1S/C18H34O2.C6H5.Hg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-4-6-5-3-1;/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-5H;
 Warning: CSmiles are different:
   CCCCCCCCC=CCCCCCCCC(O)=O.[Hg]c1ccccc1
-  [Hg].CCCCCCCCC=CCCCCCCCC(O)=O.c1cccc[c]1 |^1:26|
+  [Hg].CCCCCCCCC=CCCCCCCCC(O)=O.c1cccc[c]1
 
   InChI key: OCIRJANAVWOIRM-UHFFFAOYSA-N
   Warning: Omitted undefined stereo
@@ -24569,11 +24509,11 @@ Warning: CSmiles are different:
   CSmiles1: C[Hg]
   InChI1: InChI=1S/CH3.Hg/h1H3;
   Smiles2: [CH3].[Hg] |^1:0|
-  CSmiles2: [CH3].[Hg] |^1:0|
+  CSmiles2: [CH3].[Hg]
   InChI2: InChI=1S/CH3.Hg/h1H3;
 Warning: CSmiles are different:
   C[Hg]
-  [CH3].[Hg] |^1:0|
+  [CH3].[Hg]
 
   InChI key: JJWSNOOGIUMOEE-UHFFFAOYSA-N
 2539:
@@ -24823,11 +24763,11 @@ Warning: CSmiles are different:
   CSmiles1: CC[Hg+].CC([O-])=O
   InChI1: InChI=1S/C2H4O2.C2H5.Hg/c1-2(3)4;1-2;/h1H3,(H,3,4);1H2,2H3;/q;;+1/p-1
   Smiles2: CC([O-])=O.[CH2]C.[Hg+] |^1:4|
-  CSmiles2: [Hg+].C[CH2].CC([O-])=O |^1:2|
+  CSmiles2: [Hg+].C[CH2].CC([O-])=O
   InChI2: InChI=1S/C2H4O2.C2H5.Hg/c1-2(3)4;1-2;/h1H3,(H,3,4);1H2,2H3;/q;;+1/p-1
 Warning: CSmiles are different:
   CC[Hg+].CC([O-])=O
-  [Hg+].C[CH2].CC([O-])=O |^1:2|
+  [Hg+].C[CH2].CC([O-])=O
 
   InChI key: UVCFFGYNJOPUSF-UHFFFAOYSA-M
   Warning: Proton(s) added/removed
@@ -26354,11 +26294,11 @@ Warning: CSmiles are different:
   CSmiles1: CC(=O)N[C@H]1[C@@H](O[C@@](O)(C[C@@H]1O)C(O)=O)C(O)C(O)CO
   InChI1: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6?,7+,8?,9+,11-/m0/s1
   Smiles2: CC(O)=N[C@]1([C@](O[C@](O)(C(O)=O)C[C@@]1(O)[H])([H])C(O)([H])C(O)([H])CO)[H] |a:4,5,7,13,w:17,20|
-  CSmiles2: CC(O)=N[C@H]1[C@@H](O[C@@](O)(C[C@@H]1O)C(O)=O)C(O)C(O)CO |a:4,5,7,10,w:15,17|
+  CSmiles2: CC(O)=N[C@H]1[C@@H](O[C@@](O)(C[C@@H]1O)C(O)=O)C(O)C(O)CO
   InChI2: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6?,7+,8?,9+,11-/m0/s1
 Warning: CSmiles are different:
   CC(=O)N[C@H]1[C@@H](O[C@@](O)(C[C@@H]1O)C(O)=O)C(O)C(O)CO
-  CC(O)=N[C@H]1[C@@H](O[C@@](O)(C[C@@H]1O)C(O)=O)C(O)C(O)CO |a:4,5,7,10,w:15,17|
+  CC(O)=N[C@H]1[C@@H](O[C@@](O)(C[C@@H]1O)C(O)=O)C(O)C(O)CO
 
   InChI key: SQVRNKJHWKZAKO-GSQQXRCOSA-N
 2746:
@@ -26579,12 +26519,8 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](NC)C(O)c1ccccc1
   InChI1: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10?/m0/s1
   Smiles2: C[C@](NC)(C(O)([H])C1C=CC=CC=1)[H] |a:1,w:4|
-  CSmiles2: C[C@H](NC)C(O)c1ccccc1 |a:1,w:4|
+  CSmiles2: C[C@H](NC)C(O)c1ccccc1
   InChI2: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10?/m0/s1
-Warning: CSmiles are different:
-  C[C@H](NC)C(O)c1ccccc1
-  C[C@H](NC)C(O)c1ccccc1 |a:1,w:4|
-
   InChI key: KWGRBVOPPLSCSI-PEHGTWAWSA-N
 2770:
   Smiles1: ClC1C=CC(C(C2C=CC=CC=2)=O)=CC=1
@@ -27313,12 +27249,8 @@ Warning: CSmiles are different:
   CSmiles1: C[C@]12CC[C@H](O)C[C@H]1CCC1C2CC[C@]2(C)C(CC[C@@]21O)C1COC(=O)C=1
   InChI1: InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17?,18?,19?,21+,22-,23+/m1/s1
   Smiles2: C[C@@]12C3(C([C@]4(O)[C@@](C([H])(C5COC(=O)C=5)CC4)(CC3)C)([H])CC[C@]1([H])C[C@](O)([H])CC2)[H] |a:1,4,6,23,26,w:2,3,7|
-  CSmiles2: C[C@]12CC[C@H](O)C[C@H]1CCC1C2CC[C@]2(C)C(CC[C@@]21O)C1COC(=O)C=1 |a:1,4,7,14,19,w:10,11,16|
+  CSmiles2: C[C@]12CC[C@H](O)C[C@H]1CCC1C2CC[C@]2(C)C(CC[C@@]21O)C1COC(=O)C=1
   InChI2: InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17?,18?,19?,21+,22-,23+/m1/s1
-Warning: CSmiles are different:
-  C[C@]12CC[C@H](O)C[C@H]1CCC1C2CC[C@]2(C)C(CC[C@@]21O)C1COC(=O)C=1
-  C[C@]12CC[C@H](O)C[C@H]1CCC1C2CC[C@]2(C)C(CC[C@@]21O)C1COC(=O)C=1 |a:1,4,7,14,19,w:10,11,16|
-
   InChI key: XZTUSOXSLKTKJQ-TWNWRCAFSA-N
 2850:
   Smiles1: ClCC(C1CCN(C(C2C=CC=CC=2)(C2C=CC=CC=2)O)CC1)=O
@@ -27368,11 +27300,11 @@ Warning: CSmiles are different:
   CSmiles1: CC(CCC(=O)NCCS(O)(=O)=O)C1CCC2C3C(C[C@H](O)C21C)C1(C)CC[C@@H](O)CC1C[C@H]3O
   InChI1: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16?,17-,18?,19?,20?,21-,22+,24?,25?,26?/m1/s1
   Smiles2: CC(C1(C2([C@](O)([H])CC3(C4(C([H])(C[C@@](O)(C3([H])C2([H])CC1)[H])C[C@@](O)([H])CC4)C)[H])C)[H])([H])CCC(O)=NCCS(=O)(=O)O |w:1,2,3,8,9,10,15,17,a:4,13,23|
-  CSmiles2: CC(CCC(O)=NCCS(O)(=O)=O)C1CCC2C3C(C[C@H](O)C21C)C1(C)CC[C@@H](O)CC1C[C@H]3O |w:1,13,16,17,18,22,24,31,a:20,28,33|
+  CSmiles2: CC(CCC(O)=NCCS(O)(=O)=O)C1CCC2C3C(C[C@H](O)C21C)C1(C)CC[C@@H](O)CC1C[C@H]3O
   InChI2: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15?,16?,17-,18?,19?,20?,21-,22+,24?,25?,26?/m1/s1
 Warning: CSmiles are different:
   CC(CCC(=O)NCCS(O)(=O)=O)C1CCC2C3C(C[C@H](O)C21C)C1(C)CC[C@@H](O)CC1C[C@H]3O
-  CC(CCC(O)=NCCS(O)(=O)=O)C1CCC2C3C(C[C@H](O)C21C)C1(C)CC[C@@H](O)CC1C[C@H]3O |w:1,13,16,17,18,22,24,31,a:20,28,33|
+  CC(CCC(O)=NCCS(O)(=O)=O)C1CCC2C3C(C[C@H](O)C21C)C1(C)CC[C@@H](O)CC1C[C@H]3O
 
   InChI key: WBWWGRHZICKQGZ-XWWYUOLUSA-N
 2856:
@@ -27481,12 +27413,8 @@ Warning: CSmiles are different:
   CSmiles1: [Br-].CCCC[N+]1(C)[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]12)OC(=O)C(CO)c1ccccc1
   InChI1: InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15?,16?,17-,18-,19-,20+,22?;/m0./s1
   Smiles2: CCCC[N+]1([C@@]2([C@]3(O[C@@]3([H])[C@]1([H])CC(OC(=O)C([H])(C1C=CC=CC=1)CO)([H])C2)[H])[H])C.[Br-] |w:4,13,17,a:5,6,8,10|
-  CSmiles2: [Br-].CCCC[N+]1(C)[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]12)OC(=O)C(CO)c1ccccc1 |w:5,9,18,a:7,11,12,14|
+  CSmiles2: [Br-].CCCC[N+]1(C)[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]12)OC(=O)C(CO)c1ccccc1
   InChI2: InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15?,16?,17-,18-,19-,20+,22?;/m0./s1
-Warning: CSmiles are different:
-  [Br-].CCCC[N+]1(C)[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]12)OC(=O)C(CO)c1ccccc1
-  [Br-].CCCC[N+]1(C)[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]12)OC(=O)C(CO)c1ccccc1 |w:5,9,18,a:7,11,12,14|
-
   InChI key: HOZOZZFCZRXYEK-GXLSIKBRSA-M
   Warning: Proton(s) added/removed
 2868:
@@ -27620,12 +27548,8 @@ Warning: CSmiles are different:
   CSmiles1: CC12CCC3C(CCC4=CC(=O)CCC43C)C1CC[C@]2(O)C(=O)CO
   InChI1: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15?,16?,17?,19?,20?,21-/m0/s1
   Smiles2: CC12C3([H])C(C4(C([C@@](O)(C(=O)CO)CC4)(CC3)C)[H])([H])CCC1=CC(=O)CC2 |w:1,2,4,5,6,a:7|
-  CSmiles2: CC12CCC3C(CCC4=CC(=O)CCC43C)C1CC[C@]2(O)C(=O)CO |w:1,4,5,14,16,a:19|
+  CSmiles2: CC12CCC3C(CCC4=CC(=O)CCC43C)C1CC[C@]2(O)C(=O)CO
   InChI2: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15?,16?,17?,19?,20?,21-/m0/s1
-Warning: CSmiles are different:
-  CC12CCC3C(CCC4=CC(=O)CCC43C)C1CC[C@]2(O)C(=O)CO
-  CC12CCC3C(CCC4=CC(=O)CCC43C)C1CC[C@]2(O)C(=O)CO |w:1,4,5,14,16,a:19|
-
   InChI key: WHBHBVVOGNECLV-VLAJLFEZSA-N
 2883:
   Smiles1: F[C@@H]1C2=CC(C=C[C@]2(C)[C@H]2[C@H](C[C@]3(C)[C@@H](C(CO)=O)[C@H](C)C[C@H]3[C@@H]2C1)O)=O
@@ -27656,11 +27580,11 @@ Warning: CSmiles are different:
   CSmiles1: CC(O)[C@H](NC(=O)[C@@H]1C[C@@H](CCC)CN1C)C1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
   InChI1: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9?,10-,11+,12+,13+,14-,15-,16?,18-/m1/s1
   Smiles2: CCC[C@@]1([H])CN([C@@](C(O)=N[C@@](C2(O[C@@](SC)([H])[C@@](O)([H])[C@@](O)([C@]2(O)[H])[H])[H])([H])C(O)([H])C)([H])C1)C |a:3,7,11,14,18,21,23,w:12,29|
-  CSmiles2: CC(O)[C@H](N=C(O)[C@@H]1C[C@@H](CCC)CN1C)C1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O |w:1,16,a:3,7,9,18,21,23,25|
+  CSmiles2: CC(O)[C@H](N=C(O)[C@@H]1C[C@@H](CCC)CN1C)C1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
   InChI2: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9?,10-,11+,12+,13+,14-,15-,16?,18-/m1/s1
 Warning: CSmiles are different:
   CC(O)[C@H](NC(=O)[C@@H]1C[C@@H](CCC)CN1C)C1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
-  CC(O)[C@H](N=C(O)[C@@H]1C[C@@H](CCC)CN1C)C1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O |w:1,16,a:3,7,9,18,21,23,25|
+  CC(O)[C@H](N=C(O)[C@@H]1C[C@@H](CCC)CN1C)C1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
 
   InChI key: OJMMVQQUTAEWLP-ZUWRKQLMSA-N
 2887:
@@ -27684,12 +27608,8 @@ Warning: CSmiles are different:
   CSmiles1: C[N+]1(C)[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]12)OC(=O)C(CO)c1ccccc1
   InChI1: InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12?,13?,14-,15-,16-,17+/m0/s1
   Smiles2: C[N+]1([C@@]2([C@]3(O[C@@]3([H])[C@]1([H])CC(OC(=O)C([H])(C1C=CC=CC=1)CO)([H])C2)[H])[H])C |a:2,3,5,7,w:10,14|
-  CSmiles2: C[N+]1(C)[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]12)OC(=O)C(CO)c1ccccc1 |a:3,7,8,10,w:5,14|
+  CSmiles2: C[N+]1(C)[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]12)OC(=O)C(CO)c1ccccc1
   InChI2: InChI=1S/C18H24NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17,20H,8-10H2,1-2H3/q+1/t12?,13?,14-,15-,16-,17+/m0/s1
-Warning: CSmiles are different:
-  C[N+]1(C)[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]12)OC(=O)C(CO)c1ccccc1
-  C[N+]1(C)[C@H]2CC(C[C@H]1[C@@H]1O[C@@H]12)OC(=O)C(CO)c1ccccc1 |a:3,7,8,10,w:5,14|
-
   InChI key: LZCOQTDXKCNBEE-JNUAFUKGSA-N
 2890:
   Smiles1: O(CC)C1C=CC(N)=CC=1
@@ -28410,12 +28330,8 @@ Warning: CSmiles are different:
   CSmiles1: C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)C3[C@@H](O)CC2(C)C1C(=O)COC(=O)CCCCC
   InChI1: InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3/t16-,18?,19+,21+,22+,25?,26?,27?,28?/m1/s1
   Smiles2: CCCCCC(OCC(=O)C1(C2([C@]([H])(C3(C(C4(C([C@](F)([H])C3)=CC(=O)C=C4)C)([H])[C@](O)([H])C2)[H])C[C@@]1([H])C)C)[H])=O |w:10,11,14,15,16,a:12,18,29,35|
-  CSmiles2: C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)C3[C@@H](O)CC2(C)C1C(=O)COC(=O)CCCCC |a:1,3,6,17,w:4,14,16,20,22|
+  CSmiles2: C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)C3[C@@H](O)CC2(C)C1C(=O)COC(=O)CCCCC
   InChI2: InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3/t16-,18?,19+,21+,22+,25?,26?,27?,28?/m1/s1
-Warning: CSmiles are different:
-  C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)C3[C@@H](O)CC2(C)C1C(=O)COC(=O)CCCCC
-  C[C@@H]1C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)C3[C@@H](O)CC2(C)C1C(=O)COC(=O)CCCCC |a:1,3,6,17,w:4,14,16,20,22|
-
   InChI key: WHZRCUIISKRTJL-WQOCUNSNSA-N
 2975:
   Smiles1: O1[C@@H](OC2C=CC3C(C(=C(O)OC=3C=2C)NC(C2C=CC(O)=C(C/C=C(\C)/C)C=2)=O)=O)[C@H](O)[C@H](OC(N)=O)[C@@H](OC)C1(C)C
@@ -28459,12 +28375,8 @@ Warning: CSmiles are different:
   CSmiles1: COC1(C)CC(O[C@@H]2[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@](C)(O)[C@H](OC3OC(C)CC(C3O)N(C)C)C2C)OC(C)C1O
   InChI1: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19?,20+,21?,22-,23?,24?,25-,26?,28?,29+,30-,31?,32-,34?,35-,36?,37-/m1/s1
   Smiles2: CC[C@]1(OC(=O)[C@]([C@](OC2(OC(C(O)(C(OC)(C2)C)[H])([H])C)[H])([H])C([C@@](OC2(OC([H])(CC(N(C)C)(C2(O)[H])[H])C)[H])([C@](O)(C[C@@](C(=O)[C@]([C@@](O)([C@@]1(O)C)[H])([H])C)([H])C)C)[H])([H])C)([H])C)[H] |a:2,6,7,25,42,45,48,49,51,w:9,11,12,14,24,27,29,32,36|
-  CSmiles2: COC1(C)CC(O[C@@H]2[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@](C)(O)[C@H](OC3OC(C)CC(C3O)N(C)C)C2C)OC(C)C1O |w:2,5,33,35,38,39,44,47,49,a:7,8,13,16,19,21,25,28,31|
+  CSmiles2: COC1(C)CC(O[C@@H]2[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@](C)(O)[C@H](OC3OC(C)CC(C3O)N(C)C)C2C)OC(C)C1O
   InChI2: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19?,20+,21?,22-,23?,24?,25-,26?,28?,29+,30-,31?,32-,34?,35-,36?,37-/m1/s1
-Warning: CSmiles are different:
-  COC1(C)CC(O[C@@H]2[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@](C)(O)[C@H](OC3OC(C)CC(C3O)N(C)C)C2C)OC(C)C1O
-  COC1(C)CC(O[C@@H]2[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@](C)(O)[C@H](OC3OC(C)CC(C3O)N(C)C)C2C)OC(C)C1O |w:2,5,33,35,38,39,44,47,49,a:7,8,13,16,19,21,25,28,31|
-
   InChI key: ULGZDMOVFRHVEP-RALNKSIMSA-N
 2980:
   Smiles1: O=C(C(CCC/N=C(\N)/N)NC(C1C=CC=CC=1)=O)NC1C=CC2=CC=CC=C2C=1
@@ -28573,12 +28485,8 @@ Warning: CSmiles are different:
   CSmiles1: CC(C)=CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
   InChI1: InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19?,21-,22-,23+,24-,25-,26-,27+/m0/s1
   Smiles2: CC(=CCCC([C@@]1([C@@]2([C@]([H])([C@]3([C@]([C@@]4(C(C[C@](O)([H])CC4)=CC3)C)([H])CC2)[H])CC1)C)[H])([H])C)C |w:5,a:6,7,8,10,11,12,15|
-  CSmiles2: CC(C)=CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C |w:6,a:8,11,12,17,21,23,26|
+  CSmiles2: CC(C)=CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
   InChI2: InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19?,21-,22-,23+,24-,25-,26-,27+/m0/s1
-Warning: CSmiles are different:
-  CC(C)=CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
-  CC(C)=CCCC(C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C |w:6,a:8,11,12,17,21,23,26|
-
   InChI key: AVSXSVCZWQODGV-XWPGJHTNSA-N
 2991:
   Smiles1: O[N+](=O)[O-].N(C(=N)N)(C(C)C)C(C)C
@@ -29035,12 +28943,8 @@ Warning: CSmiles are different:
   CSmiles1: CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC12C
   InChI1: InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16?,17?,18-,20?,21?,22?,23-/m0/s1
   Smiles2: CC(OCC(=O)C1(O)C2(C(C3([C@@](F)(C4(C(=CC(=O)C=C4)CC3)C)[C@](O)([H])C2)[H])([H])CC1)C)=O |w:6,8,9,10,13,a:11,23|
-  CSmiles2: CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC12C |w:7,11,12,21,28,a:23,25|
+  CSmiles2: CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC12C
   InChI2: InChI=1S/C23H29FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h6,8,10,16-18,27,29H,4-5,7,9,11-12H2,1-3H3/t16?,17?,18-,20?,21?,22?,23-/m0/s1
-Warning: CSmiles are different:
-  CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC12C
-  CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC12C |w:7,11,12,21,28,a:23,25|
-
   InChI key: ZOCUOMKMBMEYQV-SQCUVOHXSA-N
 3043:
   Smiles1: ClC(C(Cl)(Cl)Cl)OCCF
@@ -29278,12 +29182,8 @@ Warning: CSmiles are different:
   CSmiles1: COc1cc2c(cc1OC)N1C3[C@@H]4C(CC1=O)OCC=C1CN5CC[C@]23[C@@H]5C[C@@H]14
   InChI1: InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18?,19-,21-,22?,23+/m0/s1
   Smiles2: COC1=C(OC)C=C2N3C4([C@@]5([C@]6(N(CC7[C@]([C@@]4([H])C(OCC=7)([H])CC3=O)([H])C6)CC5)[H])C2=C1)[H] |w:9,18,a:10,11,15,16|
-  CSmiles2: COc1cc2c(cc1OC)N1C3[C@@H]4C(CC1=O)OCC=C1CN5CC[C@]23[C@@H]5C[C@@H]14 |w:11,13,a:12,25,26,28|
+  CSmiles2: COc1cc2c(cc1OC)N1C3[C@@H]4C(CC1=O)OCC=C1CN5CC[C@]23[C@@H]5C[C@@H]14
   InChI2: InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18?,19-,21-,22?,23+/m0/s1
-Warning: CSmiles are different:
-  COc1cc2c(cc1OC)N1C3[C@@H]4C(CC1=O)OCC=C1CN5CC[C@]23[C@@H]5C[C@@H]14
-  COc1cc2c(cc1OC)N1C3[C@@H]4C(CC1=O)OCC=C1CN5CC[C@]23[C@@H]5C[C@@H]14 |w:11,13,a:12,25,26,28|
-
   InChI key: RRKTZKIUPZVBMF-PLNGPGDESA-N
 3071:
   Smiles1: [I-].S1C=CC=C1C(C1C=CC=CC=1)(CC[N+](C)(C)C)O
@@ -29349,12 +29249,8 @@ Warning: CSmiles are different:
   CSmiles1: CC(CCCNCC(O)=O)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3C[C@H](O)[C@@]21C
   InChI1: InChI=1S/C26H45NO4/c1-16(5-4-12-27-15-24(30)31)20-8-9-21-19-7-6-17-13-18(28)10-11-25(17,2)22(19)14-23(29)26(20,21)3/h16-23,27-29H,4-15H2,1-3H3,(H,30,31)/t16?,17-,18-,19?,20?,21?,22?,23+,25-,26-/m1/s1
   Smiles2: CC(C1([C@]2([C@](O)([H])CC3([C@]4([C@@]([H])(C[C@@](O)([H])CC4)CCC3(C2([H])CC1)[H])C)[H])C)[H])([H])CCCNCC(O)=O |w:1,2,8,20,21,a:3,4,9,10,13|
-  CSmiles2: CC(CCCNCC(O)=O)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3C[C@H](O)[C@@]21C |w:1,10,13,14,25,a:17,19,23,27,29|
+  CSmiles2: CC(CCCNCC(O)=O)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3C[C@H](O)[C@@]21C
   InChI2: InChI=1S/C26H45NO4/c1-16(5-4-12-27-15-24(30)31)20-8-9-21-19-7-6-17-13-18(28)10-11-25(17,2)22(19)14-23(29)26(20,21)3/h16-23,27-29H,4-15H2,1-3H3,(H,30,31)/t16?,17-,18-,19?,20?,21?,22?,23+,25-,26-/m1/s1
-Warning: CSmiles are different:
-  CC(CCCNCC(O)=O)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3C[C@H](O)[C@@]21C
-  CC(CCCNCC(O)=O)C1CCC2C3CC[C@@H]4C[C@H](O)CC[C@@]4(C)C3C[C@H](O)[C@@]21C |w:1,10,13,14,25,a:17,19,23,27,29|
-
   InChI key: SJBHFAAZLAILHS-QJEGWHEBSA-N
 3079:
   Smiles1: FC(C(F)(F)F)=C(C(F)(F)F)F
@@ -29667,11 +29563,11 @@ Warning: CSmiles are different:
   CSmiles1: F[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
   InChI1: InChI=1S/3C6H5.FH.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H;/q;;;;+1/p-1
   Smiles2: C1C=C[C]=CC=1.C1C=C[C]=CC=1.C1C=C[C]=CC=1.[F-].[Sn+] |^1:3,9,15,19|
-  CSmiles2: [F-].[Sn+].c1cccc[c]1.c1cccc[c]1.c1cccc[c]1 |^1:1,7,13,19|
+  CSmiles2: [F-].[Sn+].c1cccc[c]1.c1cccc[c]1.c1cccc[c]1
   InChI2: InChI=1S/3C6H5.FH.Sn/c3*1-2-4-6-5-3-1;;/h3*1-5H;1H;/q;;;;+1/p-1
 Warning: CSmiles are different:
   F[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
-  [F-].[Sn+].c1cccc[c]1.c1cccc[c]1.c1cccc[c]1 |^1:1,7,13,19|
+  [F-].[Sn+].c1cccc[c]1.c1cccc[c]1.c1cccc[c]1
 
   InChI key: JBYRKMGOSFMHRL-UHFFFAOYSA-M
   Warning: Proton(s) added/removed
@@ -29688,12 +29584,8 @@ Warning: CSmiles are different:
   CSmiles1: CC1C[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]23F)=CC1=O
   InChI1: InChI=1S/C22H31FO5/c1-12-9-19(2)13(8-16(12)25)4-5-15-14-6-7-21(28,18(27)11-24)20(14,3)10-17(26)22(15,19)23/h8,12,14-15,17,24,26,28H,4-7,9-11H2,1-3H3/t12?,14-,15-,17-,19-,20-,21-,22-/m0/s1
   Smiles2: CC1(C(=O)C=C2[C@@]([C@@]3(F)[C@](O)([H])C[C@@]4([C@@](O)(C(=O)CO)CC[C@]4([C@]3([H])CC2)[H])C)(C1)C)[H] |w:1,a:6,7,9,13,14,22,23|
-  CSmiles2: CC1C[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]23F)=CC1=O |w:1,a:3,8,9,12,18,21,23|
+  CSmiles2: CC1C[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]23F)=CC1=O
   InChI2: InChI=1S/C22H31FO5/c1-12-9-19(2)13(8-16(12)25)4-5-15-14-6-7-21(28,18(27)11-24)20(14,3)10-17(26)22(15,19)23/h8,12,14-15,17,24,26,28H,4-7,9-11H2,1-3H3/t12?,14-,15-,17-,19-,20-,21-,22-/m0/s1
-Warning: CSmiles are different:
-  CC1C[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]23F)=CC1=O
-  CC1C[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)C[C@H](O)[C@]23F)=CC1=O |w:1,a:3,8,9,12,18,21,23|
-
   InChI key: YUCOGNZKLOYCGL-NILRIRHTSA-N
 3117:
   Smiles1: FC(C1=CC=CC=C1[N+](=O)[O-])(F)F
@@ -29916,12 +29808,8 @@ Warning: CSmiles are different:
   CSmiles1: C[C@@H]1C[C@H]2C3C=C(Cl)C4=CC(=O)CCC4(C)[C@H]3CCC2(C)[C@@]1(OC(C)=O)C(C)=O
   InChI1: InChI=1S/C24H31ClO4/c1-13-10-19-17-12-21(25)20-11-16(28)6-8-22(20,4)18(17)7-9-23(19,5)24(13,14(2)26)29-15(3)27/h11-13,17-19H,6-10H2,1-5H3/t13-,17?,18+,19+,22?,23?,24+/m1/s1
   Smiles2: C[C@]1([C@@](OC(=O)C)(C2([C@]([H])(C3([C@](C4(C(C(Cl)=C3)=CC(=O)CC4)C)([H])CC2)[H])C1)C)C(=O)C)[H] |a:1,2,8,11,w:7,10,12|
-  CSmiles2: C[C@@H]1C[C@H]2C3C=C(Cl)C4=CC(=O)CCC4(C)[C@H]3CCC2(C)[C@@]1(OC(C)=O)C(C)=O |a:1,3,16,21,w:4,14,19|
+  CSmiles2: C[C@@H]1C[C@H]2C3C=C(Cl)C4=CC(=O)CCC4(C)[C@H]3CCC2(C)[C@@]1(OC(C)=O)C(C)=O
   InChI2: InChI=1S/C24H31ClO4/c1-13-10-19-17-12-21(25)20-11-16(28)6-8-22(20,4)18(17)7-9-23(19,5)24(13,14(2)26)29-15(3)27/h11-13,17-19H,6-10H2,1-5H3/t13-,17?,18+,19+,22?,23?,24+/m1/s1
-Warning: CSmiles are different:
-  C[C@@H]1C[C@H]2C3C=C(Cl)C4=CC(=O)CCC4(C)[C@H]3CCC2(C)[C@@]1(OC(C)=O)C(C)=O
-  C[C@@H]1C[C@H]2C3C=C(Cl)C4=CC(=O)CCC4(C)[C@H]3CCC2(C)[C@@]1(OC(C)=O)C(C)=O |a:1,3,16,21,w:4,14,19|
-
   InChI key: WWSKHPDYSWDMNC-AJGRBHDYSA-N
 3144:
   Smiles1: F[C@@]12[C@]3(C=CC(C=C3[C@@H](C)C[C@H]1[C@@H]1CC[C@@](C(C)=O)(O)[C@@]1(C)C[C@@H]2O)=O)C
@@ -29978,12 +29866,8 @@ Warning: CSmiles are different:
   CSmiles1: CC12CCC3C4CCCC=C4CCC3C1CC[C@@]2(O)CC=C
   InChI1: InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16?,17?,18?,19?,20?,21-/m0/s1
   Smiles2: C=CC[C@@]1(O)C2(C([H])(C3([H])C([H])(C4([H])C(CC3)=CCCC4)CC2)CC1)C |a:3,w:5,6,8,10,12|
-  CSmiles2: CC12CCC3C4CCCC=C4CCC3C1CC[C@@]2(O)CC=C |w:1,4,5,13,14,a:17|
+  CSmiles2: CC12CCC3C4CCCC=C4CCC3C1CC[C@@]2(O)CC=C
   InChI2: InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16?,17?,18?,19?,20?,21-/m0/s1
-Warning: CSmiles are different:
-  CC12CCC3C4CCCC=C4CCC3C1CC[C@@]2(O)CC=C
-  CC12CCC3C4CCCC=C4CCC3C1CC[C@@]2(O)CC=C |w:1,4,5,13,14,a:17|
-
   InChI key: ATXHVCQZZJYMCF-KQMXEUTGSA-N
 3151:
   Smiles1: FC(C1=CC=CC=C1C(=O)O)(F)F
@@ -30024,12 +29908,8 @@ Warning: CSmiles are different:
   CSmiles1: CC(=O)C1[C@H](O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
   InChI1: InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15?,16?,17?,18-,19?,20?,21?/m1/s1
   Smiles2: CC(=O)C1(C2(C([H])(C3(C(C4(C(=CC(=O)CC4)CC3)C)([H])CC2)[H])C[C@]1(O)[H])C)[H] |w:3,4,5,7,8,9,a:24|
-  CSmiles2: CC(=O)C1[C@H](O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C |w:3,7,8,17,19,22,a:4|
+  CSmiles2: CC(=O)C1[C@H](O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
   InChI2: InChI=1S/C21H30O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h10,15-19,24H,4-9,11H2,1-3H3/t15?,16?,17?,18-,19?,20?,21?/m1/s1
-Warning: CSmiles are different:
-  CC(=O)C1[C@H](O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C
-  CC(=O)C1[C@H](O)CC2C3CCC4=CC(=O)CCC4(C)C3CCC21C |w:3,7,8,17,19,22,a:4|
-
   InChI key: LOVNYFVWYTXDRE-DIIDONFZSA-N
 3156:
   Smiles1: Cl.N(C)CC/C=C1/C2=CC=CC=C2C=CC2=CC=CC=C/12
@@ -30381,60 +30261,40 @@ Warning: CSmiles are different:
   CSmiles1: CC1(C)C2CC(=O)[C@@]1(C)CC2
   InChI1: InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7?,10-/m1/s1
   Smiles2: CC1([C@]2(C(=O)CC1([H])CC2)C)C |a:2,w:6|
-  CSmiles2: CC1(C)C2CC(=O)[C@@]1(C)CC2 |w:3,a:7|
+  CSmiles2: CC1(C)C2CC(=O)[C@@]1(C)CC2
   InChI2: InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7?,10-/m1/s1
-Warning: CSmiles are different:
-  CC1(C)C2CC(=O)[C@@]1(C)CC2
-  CC1(C)C2CC(=O)[C@@]1(C)CC2 |w:3,a:7|
-
   InChI key: DSSYKIVIOFKYAU-OMNKOJBGSA-N
 3198:
   Smiles1: O[C@]12CC[C@H](C3=COC(=O)C=C3)[C@@]1(C)C[C@@H](O)C1[C@@]3(C)CC[C@H](O)C[C@H]3CCC21
   CSmiles1: C[C@]12CC[C@H](O)C[C@H]1CCC1C2[C@H](O)C[C@]2(C)[C@H](CC[C@@]21O)C1C=CC(=O)OC=1
   InChI1: InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17-,18?,19-,21?,22+,23-,24+/m1/s1
   Smiles2: C[C@@]12C3([H])[C@@](O)([H])C[C@]4([C@@](O)(C3([H])CC[C@]1([H])C[C@](O)([H])CC2)CC[C@]4([H])C1=COC(=O)C=C1)C |a:1,4,8,9,15,18,25,w:2,11|
-  CSmiles2: C[C@]12CC[C@H](O)C[C@H]1CCC1C2[C@H](O)C[C@]2(C)[C@H](CC[C@@]21O)C1C=CC(=O)OC=1 |a:1,4,7,12,15,17,20,w:10,11|
+  CSmiles2: C[C@]12CC[C@H](O)C[C@H]1CCC1C2[C@H](O)C[C@]2(C)[C@H](CC[C@@]21O)C1C=CC(=O)OC=1
   InChI2: InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17-,18?,19-,21?,22+,23-,24+/m1/s1
-Warning: CSmiles are different:
-  C[C@]12CC[C@H](O)C[C@H]1CCC1C2[C@H](O)C[C@]2(C)[C@H](CC[C@@]21O)C1C=CC(=O)OC=1
-  C[C@]12CC[C@H](O)C[C@H]1CCC1C2[C@H](O)C[C@]2(C)[C@H](CC[C@@]21O)C1C=CC(=O)OC=1 |a:1,4,7,12,15,17,20,w:10,11|
-
   InChI key: FMTLOAVOGWSPEF-RHVTZLDZSA-N
 3199:
   Smiles1: O[C@]12C[C@H](OC(C)=O)[C@H](C3=CC(=O)OC3)[C@@]1(C)CCC1[C@@]3(C)CC[C@H](O)C[C@H]3CCC21
   CSmiles1: CC(=O)O[C@H]1C[C@]2(O)C3CC[C@@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]2(C)[C@H]1C1COC(=O)C=1
   InChI1: InChI=1S/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18?,19?,20+,22+,23+,24-,25+/m1/s1
   Smiles2: CC(O[C@@]1([C@]([C@@]2([C@@](O)(C3([H])C([C@@]4([C@@]([H])(C[C@](O)([H])CC4)CC3)C)([H])CC2)C1)C)([H])C1COC(=O)C=1)[H])=O |a:3,4,5,6,11,12,15,w:8,10|
-  CSmiles2: CC(=O)O[C@H]1C[C@]2(O)C3CC[C@@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]2(C)[C@H]1C1COC(=O)C=1 |a:4,6,11,13,17,22,24,w:8,19|
+  CSmiles2: CC(=O)O[C@H]1C[C@]2(O)C3CC[C@@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]2(C)[C@H]1C1COC(=O)C=1
   InChI2: InChI=1S/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18?,19?,20+,22+,23+,24-,25+/m1/s1
-Warning: CSmiles are different:
-  CC(=O)O[C@H]1C[C@]2(O)C3CC[C@@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]2(C)[C@H]1C1COC(=O)C=1
-  CC(=O)O[C@H]1C[C@]2(O)C3CC[C@@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]2(C)[C@H]1C1COC(=O)C=1 |a:4,6,11,13,17,22,24,w:8,19|
-
   InChI key: IWCNCUVTGOMGKG-KMESBTIVSA-N
 3200:
   Smiles1: O[C@]12C[C@H](O)[C@H](C3=COC(=O)C=C3)[C@@]1(C)CCC1[C@@]3(C)CC[C@H](O)C[C@H]3CCC21
   CSmiles1: C[C@]12CC[C@H](O)C[C@H]1CCC1C2CC[C@]2(C)[C@H]([C@@H](O)C[C@@]21O)C1C=CC(=O)OC=1
   InChI1: InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)21(19(26)12-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17?,18?,19+,21+,22+,23-,24+/m1/s1
   Smiles2: C[C@@]12C3(C([C@]4(O)[C@@]([C@]([H])([C@](O)([H])C4)C4=COC(=O)C=C4)(CC3)C)([H])CC[C@]1([H])C[C@](O)([H])CC2)[H] |a:1,4,6,7,9,26,29,w:2,3|
-  CSmiles2: C[C@]12CC[C@H](O)C[C@H]1CCC1C2CC[C@]2(C)[C@H]([C@@H](O)C[C@@]21O)C1C=CC(=O)OC=1 |a:1,4,7,14,16,17,20,w:10,11|
+  CSmiles2: C[C@]12CC[C@H](O)C[C@H]1CCC1C2CC[C@]2(C)[C@H]([C@@H](O)C[C@@]21O)C1C=CC(=O)OC=1
   InChI2: InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)21(19(26)12-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17?,18?,19+,21+,22+,23-,24+/m1/s1
-Warning: CSmiles are different:
-  C[C@]12CC[C@H](O)C[C@H]1CCC1C2CC[C@]2(C)[C@H]([C@@H](O)C[C@@]21O)C1C=CC(=O)OC=1
-  C[C@]12CC[C@H](O)C[C@H]1CCC1C2CC[C@]2(C)[C@H]([C@@H](O)C[C@@]21O)C1C=CC(=O)OC=1 |a:1,4,7,14,16,17,20,w:10,11|
-
   InChI key: MWFCMSURKYLINK-DMQWCLGJSA-N
 3201:
   Smiles1: O[C@]12CC[C@H](C3=COC(=O)C=C3)[C@@]1(C)CCC1[C@@]3(C)CC[C@H](O)C=C3CCC21
   CSmiles1: C[C@]12CCC3C(CCC4=C[C@@H](O)CC[C@@]43C)[C@@]1(O)CC[C@@H]2C1=COC(=O)C=C1
   InChI1: InChI=1S/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18+,19?,20?,22-,23+,24-/m0/s1
   Smiles2: C[C@@]12C3(C([C@]4(O)[C@@]([C@@]([H])(C5=COC(=O)C=C5)CC4)(CC3)C)([H])CCC1=C[C@](O)([H])CC2)[H] |a:1,4,6,7,26,w:2,3|
-  CSmiles2: C[C@]12CCC3C(CCC4=C[C@@H](O)CC[C@@]43C)[C@@]1(O)CC[C@@H]2C1=COC(=O)C=C1 |a:1,10,14,16,20,w:4,5|
+  CSmiles2: C[C@]12CCC3C(CCC4=C[C@@H](O)CC[C@@]43C)[C@@]1(O)CC[C@@H]2C1=COC(=O)C=C1
   InChI2: InChI=1S/C24H32O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,13-14,17-20,25,27H,4-5,7-12H2,1-2H3/t17-,18+,19?,20?,22-,23+,24-/m0/s1
-Warning: CSmiles are different:
-  C[C@]12CCC3C(CCC4=C[C@@H](O)CC[C@@]43C)[C@@]1(O)CC[C@@H]2C1=COC(=O)C=C1
-  C[C@]12CCC3C(CCC4=C[C@@H](O)CC[C@@]43C)[C@@]1(O)CC[C@@H]2C1=COC(=O)C=C1 |a:1,10,14,16,20,w:4,5|
-
   InChI key: OVUOVMIMOCJILI-XFPCGWMYSA-N
 3202:
   Smiles1: Cl[C@@]12C(Cl)=C(Cl)[C@@](C1(Cl)Cl)(Cl)[C@@H]1[C@@H]3C=C[C@@H]([C@H]21)C3
@@ -30449,12 +30309,8 @@ Warning: CSmiles are different:
   CSmiles1: CC1OC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(O)C(O)C1O
   InChI1: InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16?,19-,20+,21?,22?,24?,25?,26?,27?,28-,29+,30-/m0/s1
   Smiles2: CC1(OC(O[C@]2([H])C=C3[C@@](C4(C([C@]5(O)[C@@]([C@@]([H])(C6=COC(=O)C=C6)CC5)(CC4)C)([H])CC3)[H])(CC2)C)([H])C(O)([H])C(O)([H])C1(O)[H])[H] |w:1,3,10,11,37,40,43,a:5,9,12,14,15|
-  CSmiles2: CC1OC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(O)C(O)C1O |w:1,3,10,20,32,34,36,a:5,8,13,15,18|
+  CSmiles2: CC1OC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(O)C(O)C1O
   InChI2: InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16?,19-,20+,21?,22?,24?,25?,26?,27?,28-,29+,30-/m0/s1
-Warning: CSmiles are different:
-  CC1OC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(O)C(O)C1O
-  CC1OC(O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](CC[C@]5(O)C4CCC3=C2)C2=COC(=O)C=C2)C(O)C(O)C1O |w:1,3,10,20,32,34,36,a:5,8,13,15,18|
-
   InChI key: MYEJFUXQJGHEQK-DYDCTSDLSA-N
 3204:
   Smiles1: O=C(CC)C(C1C=CC=CC=1)(C1C=CC=CC=1)C(C)CN(C)C
@@ -30505,12 +30361,8 @@ Warning: CSmiles are different:
   CSmiles1: C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1C=CC(=O)OC=1
   InChI1: InChI=1S/C24H32O5/c1-22-9-7-19-20(4-3-16-12-17(26)6-10-23(16,19)14-25)24(22,28)11-8-18(22)15-2-5-21(27)29-13-15/h2,5,13-14,16-20,26,28H,3-4,6-12H2,1H3/t16-,17-,18+,19?,20?,22+,23+,24-/m0/s1
   Smiles2: C[C@@]12[C@@](O)(C3([H])C([C@@]4([C@]([H])(C[C@](O)([H])CC4)CC3)C=O)([H])CC1)CC[C@]2([H])C1=COC(=O)C=C1 |a:1,2,7,8,11,25,w:4,6|
-  CSmiles2: C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1C=CC(=O)OC=1 |a:1,8,10,14,17,21,w:4,5|
+  CSmiles2: C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1C=CC(=O)OC=1
   InChI2: InChI=1S/C24H32O5/c1-22-9-7-19-20(4-3-16-12-17(26)6-10-23(16,19)14-25)24(22,28)11-8-18(22)15-2-5-21(27)29-13-15/h2,5,13-14,16-20,26,28H,3-4,6-12H2,1H3/t16-,17-,18+,19?,20?,22+,23+,24-/m0/s1
-Warning: CSmiles are different:
-  C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1C=CC(=O)OC=1
-  C[C@]12CCC3C(CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1C=CC(=O)OC=1 |a:1,8,10,14,17,21,w:4,5|
-
   InChI key: STSJQAAJJHGCMJ-NJAYUKRKSA-N
 3210:
   Smiles1: ClC1=C(OC)C=C(OC)C2=C1OC1(C(=O)C=C(OC)CC1C)C2=O
@@ -30534,12 +30386,8 @@ Warning: CSmiles are different:
   CSmiles1: CC(=O)O[C@@H]1[C@H](C2C=COC(=O)C=2)C2(C)CCC3C(CC[C@@H]4C[C@@H](O)CCC43C)[C@@]32O[C@@H]31
   InChI1: InChI=1S/C26H34O6/c1-14(27)31-22-21(15-8-11-30-20(29)12-15)25(3)10-7-18-19(26(25)23(22)32-26)5-4-16-13-17(28)6-9-24(16,18)2/h8,11-12,16-19,21-23,28H,4-7,9-10,13H2,1-3H3/t16-,17+,18?,19?,21+,22-,23-,24?,25?,26-/m1/s1
   Smiles2: CC(O[C@]1([C@]2(O[C@]32C([C@@]1([H])C1=CC(OC=C1)=O)(CCC1(C2([C@@]([H])(C[C@](O)([H])CC2)CCC13[H])C)[H])C)[H])[H])=O |a:3,4,6,8,21,24,w:7,19,20,31|
-  CSmiles2: CC(=O)O[C@@H]1[C@H](C2C=COC(=O)C=2)C2(C)CCC3C(CC[C@@H]4C[C@@H](O)CCC43C)[C@@]32O[C@@H]31 |a:4,5,21,23,29,31,w:13,17,18,27|
+  CSmiles2: CC(=O)O[C@@H]1[C@H](C2C=COC(=O)C=2)C2(C)CCC3C(CC[C@@H]4C[C@@H](O)CCC43C)[C@@]32O[C@@H]31
   InChI2: InChI=1S/C26H34O6/c1-14(27)31-22-21(15-8-11-30-20(29)12-15)25(3)10-7-18-19(26(25)23(22)32-26)5-4-16-13-17(28)6-9-24(16,18)2/h8,11-12,16-19,21-23,28H,4-7,9-10,13H2,1-3H3/t16-,17+,18?,19?,21+,22-,23-,24?,25?,26-/m1/s1
-Warning: CSmiles are different:
-  CC(=O)O[C@@H]1[C@H](C2C=COC(=O)C=2)C2(C)CCC3C(CC[C@@H]4C[C@@H](O)CCC43C)[C@@]32O[C@@H]31
-  CC(=O)O[C@@H]1[C@H](C2C=COC(=O)C=2)C2(C)CCC3C(CC[C@@H]4C[C@@H](O)CCC43C)[C@@]32O[C@@H]31 |a:4,5,21,23,29,31,w:13,17,18,27|
-
   InChI key: BNZAGRNEEMGADQ-RPWOHFIESA-N
 3213:
   Smiles1: O1C2(C)CCC1(C(C)C)CC2
@@ -30580,12 +30428,8 @@ Warning: CSmiles are different:
   CSmiles1: C[C@]12CCC[C@](C)(C1CC[C@]13CC(=C)[C@](O)(C1)CCC23)C(O)=O
   InChI1: InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14?,15?,17-,18+,19-,20+/m0/s1
   Smiles2: C=C1[C@]2(O)C[C@@]3(C([C@@]4(C([C@](C(O)=O)(CCC4)C)([H])CC3)C)([H])CC2)C1 |a:2,5,7,9,w:6,8|
-  CSmiles2: C[C@]12CCC[C@](C)(C1CC[C@]13CC(=C)[C@](O)(C1)CCC23)C(O)=O |a:1,5,10,14,w:7,19|
+  CSmiles2: C[C@]12CCC[C@](C)(C1CC[C@]13CC(=C)[C@](O)(C1)CCC23)C(O)=O
   InChI2: InChI=1S/C20H30O3/c1-13-11-19-9-5-14-17(2,7-4-8-18(14,3)16(21)22)15(19)6-10-20(13,23)12-19/h14-15,23H,1,4-12H2,2-3H3,(H,21,22)/t14?,15?,17-,18+,19-,20+/m0/s1
-Warning: CSmiles are different:
-  C[C@]12CCC[C@](C)(C1CC[C@]13CC(=C)[C@](O)(C1)CCC23)C(O)=O
-  C[C@]12CCC[C@](C)(C1CC[C@]13CC(=C)[C@](O)(C1)CCC23)C(O)=O |a:1,5,10,14,w:7,19|
-
   InChI key: QFVOYBUQQBFCRH-PSTIQQKOSA-N
 3218:
   Smiles1: C1(C)(C)C(C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CC/C=C(\C)/C)C)C)=C(C)CCC1
@@ -30630,12 +30474,8 @@ Warning: CSmiles are different:
   CSmiles1: Cc1c(ccc2[C@@H]3CC=C4CC(CCC4(C)[C@H]3Cc12)OC1OC(CO)C(O)C(O)C1O)[C@H](C)[C@@H]1NCC(C)CC1O
   InChI1: InChI=1S/C33H49NO7/c1-16-11-26(36)28(34-14-16)18(3)21-7-8-22-23-6-5-19-12-20(9-10-33(19,4)25(23)13-24(22)17(21)2)40-32-31(39)30(38)29(37)27(15-35)41-32/h5,7-8,16,18,20,23,25-32,34-39H,6,9-15H2,1-4H3/t16?,18-,20?,23-,25-,26?,27?,28-,29?,30?,31?,32?,33?/m0/s1
   Smiles2: CC1([H])CN[C@]([H])(C(O)([H])C1)[C@@](C1=C(C2=C([C@]3([C@](C4(C(CC(OC5(OC(C(O)(C(O)(C5(O)[H])[H])[H])([H])CO)[H])([H])CC4)=CC3)C)([H])C2)[H])C=C1)C)([H])C |w:1,7,18,21,23,25,26,28,30,a:5,11,16,17|
-  CSmiles2: Cc1c(ccc2[C@@H]3CC=C4CC(CCC4(C)[C@H]3Cc12)OC1OC(CO)C(O)C(O)C1O)[C@H](C)[C@@H]1NCC(C)CC1O |a:6,16,31,33,w:11,14,20,22,25,27,29,36,39|
+  CSmiles2: Cc1c(ccc2[C@@H]3CC=C4CC(CCC4(C)[C@H]3Cc12)OC1OC(CO)C(O)C(O)C1O)[C@H](C)[C@@H]1NCC(C)CC1O
   InChI2: InChI=1S/C33H49NO7/c1-16-11-26(36)28(34-14-16)18(3)21-7-8-22-23-6-5-19-12-20(9-10-33(19,4)25(23)13-24(22)17(21)2)40-32-31(39)30(38)29(37)27(15-35)41-32/h5,7-8,16,18,20,23,25-32,34-39H,6,9-15H2,1-4H3/t16?,18-,20?,23-,25-,26?,27?,28-,29?,30?,31?,32?,33?/m0/s1
-Warning: CSmiles are different:
-  Cc1c(ccc2[C@@H]3CC=C4CC(CCC4(C)[C@H]3Cc12)OC1OC(CO)C(O)C(O)C1O)[C@H](C)[C@@H]1NCC(C)CC1O
-  Cc1c(ccc2[C@@H]3CC=C4CC(CCC4(C)[C@H]3Cc12)OC1OC(CO)C(O)C(O)C1O)[C@H](C)[C@@H]1NCC(C)CC1O |a:6,16,31,33,w:11,14,20,22,25,27,29,36,39|
-
   InChI key: WXQHVBNTINGJJR-NHJAXKLSSA-N
 3223:
   Smiles1: ClC(C(C1C=CC(F)=CC=1)C1C=CC(F)=CC=1)(Cl)Cl
@@ -31320,11 +31160,11 @@ Warning: CSmiles are different:
   CSmiles1: C[Hg+].[NH-]/C(/N)=N/C#N
   InChI1: InChI=1S/C2H3N4.CH3.Hg/c3-1-6-2(4)5;;/h(H3-,4,5,6);1H3;/q-1;;+1
   Smiles2: C([N-]C(N)=N)#N.[CH3].[Hg+] |^1:6|
-  CSmiles2: [CH3].[Hg+].NC(=N)[N-]C#N |^1:0|
+  CSmiles2: [CH3].[Hg+].NC(=N)[N-]C#N
   InChI2: InChI=1S/C2H3N4.CH3.Hg/c3-1-6-2(4)5;;/h(H3-,4,5,6);1H3;/q-1;;+1
 Warning: CSmiles are different:
   C[Hg+].[NH-]/C(/N)=N/C#N
-  [CH3].[Hg+].NC(=N)[N-]C#N |^1:0|
+  [CH3].[Hg+].NC(=N)[N-]C#N
 
   InChI key: JVJUWCMBRUMDDQ-UHFFFAOYSA-N
 3302:
@@ -31563,24 +31403,16 @@ Warning: CSmiles are different:
   CSmiles1: C[C@]12CCC3[C@@]4(COC(C)=O)CC[C@H](O)C=C4CC[C@]3(O)[C@@]1(O)CC[C@@H]2C1C=CC(=O)OC=1
   InChI1: InChI=1S/C26H34O7/c1-16(27)33-15-24-10-6-19(28)13-18(24)5-11-25(30)21(24)8-9-23(2)20(7-12-26(23,25)31)17-3-4-22(29)32-14-17/h3-4,13-14,19-21,28,30-31H,5-12,15H2,1-2H3/t19-,20+,21?,23+,24+,25+,26+/m0/s1
   Smiles2: CC(OC[C@@]12C3([C@@](O)([C@]4(O)[C@@]([C@@]([H])(C5=COC(=O)C=C5)CC4)(CC3)C)CCC1=C[C@](O)([H])CC2)[H])=O |a:4,6,8,10,11,29,w:5|
-  CSmiles2: C[C@]12CCC3[C@@]4(COC(C)=O)CC[C@H](O)C=C4CC[C@]3(O)[C@@]1(O)CC[C@@H]2C1C=CC(=O)OC=1 |a:1,5,13,19,21,25,w:4|
+  CSmiles2: C[C@]12CCC3[C@@]4(COC(C)=O)CC[C@H](O)C=C4CC[C@]3(O)[C@@]1(O)CC[C@@H]2C1C=CC(=O)OC=1
   InChI2: InChI=1S/C26H34O7/c1-16(27)33-15-24-10-6-19(28)13-18(24)5-11-25(30)21(24)8-9-23(2)20(7-12-26(23,25)31)17-3-4-22(29)32-14-17/h3-4,13-14,19-21,28,30-31H,5-12,15H2,1-2H3/t19-,20+,21?,23+,24+,25+,26+/m0/s1
-Warning: CSmiles are different:
-  C[C@]12CCC3[C@@]4(COC(C)=O)CC[C@H](O)C=C4CC[C@]3(O)[C@@]1(O)CC[C@@H]2C1C=CC(=O)OC=1
-  C[C@]12CCC3[C@@]4(COC(C)=O)CC[C@H](O)C=C4CC[C@]3(O)[C@@]1(O)CC[C@@H]2C1C=CC(=O)OC=1 |a:1,5,13,19,21,25,w:4|
-
   InChI key: ZSCAAWSQUYAPTC-IIFHNGFLSA-N
 3331:
   Smiles1: O[C@]12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)C[C@@H](O)C1[C@@]3(C=O)CC[C@H](O[C@@H]4CC(OC)[C@H](O)C(C)O4)C[C@H]3CCC21
   CSmiles1: C[C@]12C[C@@H](O)C3C(CC[C@@H]4C[C@H](CC[C@@]43C=O)O[C@@H]3CC(OC)[C@H](O)C(C)O3)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1
   InChI1: InChI=1S/C30H44O9/c1-16-27(34)23(36-3)12-25(38-16)39-19-6-8-29(15-31)18(11-19)4-5-21-26(29)22(32)13-28(2)20(7-9-30(21,28)35)17-10-24(33)37-14-17/h10,15-16,18-23,25-27,32,34-35H,4-9,11-14H2,1-3H3/t16?,18-,19+,20-,21?,22-,23?,25-,26?,27-,28-,29-,30+/m1/s1
   Smiles2: CC1(O[C@@](O[C@]2([H])C[C@@]3([C@](C4([H])[C@@](O)([H])C[C@]5([C@@](O)(C4([H])CC3)CC[C@]5([H])C3COC(=O)C=3)C)(C=O)CC2)[H])([H])CC(OC)([C@@]1(O)[H])[H])[H] |w:1,10,19,41,a:3,5,8,9,12,16,17,25,44|
-  CSmiles2: C[C@]12C[C@@H](O)C3C(CC[C@@H]4C[C@H](CC[C@@]43C=O)O[C@@H]3CC(OC)[C@H](O)C(C)O3)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1 |a:1,3,9,11,14,18,23,28,32,w:5,6,20,25|
+  CSmiles2: C[C@]12C[C@@H](O)C3C(CC[C@@H]4C[C@H](CC[C@@]43C=O)O[C@@H]3CC(OC)[C@H](O)C(C)O3)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1
   InChI2: InChI=1S/C30H44O9/c1-16-27(34)23(36-3)12-25(38-16)39-19-6-8-29(15-31)18(11-19)4-5-21-26(29)22(32)13-28(2)20(7-9-30(21,28)35)17-10-24(33)37-14-17/h10,15-16,18-23,25-27,32,34-35H,4-9,11-14H2,1-3H3/t16?,18-,19+,20-,21?,22-,23?,25-,26?,27-,28-,29-,30+/m1/s1
-Warning: CSmiles are different:
-  C[C@]12C[C@@H](O)C3C(CC[C@@H]4C[C@H](CC[C@@]43C=O)O[C@@H]3CC(OC)[C@H](O)C(C)O3)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1
-  C[C@]12C[C@@H](O)C3C(CC[C@@H]4C[C@H](CC[C@@]43C=O)O[C@@H]3CC(OC)[C@H](O)C(C)O3)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1 |a:1,3,9,11,14,18,23,28,32,w:5,6,20,25|
-
   InChI key: VCBRFHLMVHXWFV-RJNXOFJDSA-N
 3332:
   Smiles1: O1C(=O)C=CC21CCC12C=CC(=O)O1
@@ -31596,36 +31428,24 @@ Warning: CSmiles are different:
   CSmiles1: CC1CCC2N(C1)CC1C(C(O)[C@H](O)[C@]3(O)C1CC14OC5(O)C(C[C@@H](O)C31)C4(C)CCC5O)[C@]2(C)O
   InChI1: InChI=1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/t12?,13?,14?,15-,16?,17?,18?,19?,20?,21?,22+,23?,24-,25?,26+,27?/m1/s1
   Smiles2: CC1([H])CN2C([C@@](O)(C3(C(O)([C@](O)([C@@]4(O)C5(C6(OC7(O)C(O)([H])CCC6(C7([H])C[C@]5(O)[H])C)CC4([H])C3([H])C2)[H])[H])[H])[H])C)([H])CC1 |w:1,5,8,9,15,16,18,20,25,26,34,36,a:6,11,13,29|
-  CSmiles2: CC1CCC2N(C1)CC1C(C(O)[C@H](O)[C@]3(O)C1CC14OC5(O)C(C[C@@H](O)C31)C4(C)CCC5O)[C@]2(C)O |w:1,4,8,9,10,16,18,20,22,26,27,31,a:12,14,24,33|
+  CSmiles2: CC1CCC2N(C1)CC1C(C(O)[C@H](O)[C@]3(O)C1CC14OC5(O)C(C[C@@H](O)C31)C4(C)CCC5O)[C@]2(C)O
   InChI2: InChI=1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/t12?,13?,14?,15-,16?,17?,18?,19?,20?,21?,22+,23?,24-,25?,26+,27?/m1/s1
-Warning: CSmiles are different:
-  CC1CCC2N(C1)CC1C(C(O)[C@H](O)[C@]3(O)C1CC14OC5(O)C(C[C@@H](O)C31)C4(C)CCC5O)[C@]2(C)O
-  CC1CCC2N(C1)CC1C(C(O)[C@H](O)[C@]3(O)C1CC14OC5(O)C(C[C@@H](O)C31)C4(C)CCC5O)[C@]2(C)O |w:1,4,8,9,10,16,18,20,22,26,27,31,a:12,14,24,33|
-
   InChI key: RNPABQVCNAUEIY-YSKHDRLFSA-N
 3334:
   Smiles1: O[C@]12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)CCC1[C@@]3(C=O)CC[C@H](O[C@H]4CC(O)[C@H](O)C(C)O4)C[C@]3(CCC21)O
   CSmiles1: C[C@]12CCC3C(CC[C@]4(O)C[C@H](CC[C@@]43C=O)O[C@H]3CC(O)[C@H](O)C(C)O3)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1
   InChI1: InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16?,18-,19+,20?,21?,22?,24-,25+,26+,27-,28-,29-/m0/s1
   Smiles2: CC1(O[C@](O[C@]2([H])C[C@]3(O)[C@](C4(C([C@]5(O)[C@@]([C@@]([H])(C6COC(=O)C=6)CC5)(CC4)C)([H])CC3)[H])(C=O)CC2)([H])CC(O)([C@@]1(O)[H])[H])[H] |w:1,11,12,39,a:3,5,8,10,13,15,16,41|
-  CSmiles2: C[C@]12CCC3C(CC[C@]4(O)C[C@H](CC[C@@]43C=O)O[C@H]3CC(O)[C@H](O)C(C)O3)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1 |a:1,8,11,14,18,22,27,31,w:4,5,20,24|
+  CSmiles2: C[C@]12CCC3C(CC[C@]4(O)C[C@H](CC[C@@]43C=O)O[C@H]3CC(O)[C@H](O)C(C)O3)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1
   InChI2: InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16?,18-,19+,20?,21?,22?,24-,25+,26+,27-,28-,29-/m0/s1
-Warning: CSmiles are different:
-  C[C@]12CCC3C(CC[C@]4(O)C[C@H](CC[C@@]43C=O)O[C@H]3CC(O)[C@H](O)C(C)O3)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1
-  C[C@]12CCC3C(CC[C@]4(O)C[C@H](CC[C@@]43C=O)O[C@H]3CC(O)[C@H](O)C(C)O3)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1 |a:1,8,11,14,18,22,27,31,w:4,5,20,24|
-
   InChI key: QBILRDAMJUPXCX-OZJKNARASA-N
 3335:
   Smiles1: O[C@]12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)CCC1[C@@]3(C)CC[C@H](O[C@@H]4C(O)C(O)[C@H](O)C(C)O4)C[C@H]3CCC21
   CSmiles1: CC1O[C@H](O[C@H]2CC[C@@]3(C)[C@@H](C2)CCC2C3CC[C@]3(C)[C@H](CC[C@@]32O)C2COC(=O)C=2)C(O)C(O)[C@@H]1O
   InChI1: InChI=1S/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3/t15?,17-,18+,19-,20?,21?,23-,24?,25?,26-,27+,28-,29+/m1/s1
   Smiles2: CC1(O[C@@](O[C@]2([H])C[C@@]3([C@@](C4(C([C@]5(O)[C@@]([C@@]([H])(C6COC(=O)C=6)CC5)(CC4)C)([H])CC3)[H])(CC2)C)[H])([H])C(O)([H])C(O)([H])[C@@]1(O)[H])[H] |w:1,10,11,37,40,a:3,5,8,9,12,14,15,43|
-  CSmiles2: CC1O[C@H](O[C@H]2CC[C@@]3(C)[C@@H](C2)CCC2C3CC[C@]3(C)[C@H](CC[C@@]32O)C2COC(=O)C=2)C(O)C(O)[C@@H]1O |w:1,14,15,31,33,a:3,5,8,10,18,20,23,35|
+  CSmiles2: CC1O[C@H](O[C@H]2CC[C@@]3(C)[C@@H](C2)CCC2C3CC[C@]3(C)[C@H](CC[C@@]32O)C2COC(=O)C=2)C(O)C(O)[C@@H]1O
   InChI2: InChI=1S/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3/t15?,17-,18+,19-,20?,21?,23-,24?,25?,26-,27+,28-,29+/m1/s1
-Warning: CSmiles are different:
-  CC1O[C@H](O[C@H]2CC[C@@]3(C)[C@@H](C2)CCC2C3CC[C@]3(C)[C@H](CC[C@@]32O)C2COC(=O)C=2)C(O)C(O)[C@@H]1O
-  CC1O[C@H](O[C@H]2CC[C@@]3(C)[C@@H](C2)CCC2C3CC[C@]3(C)[C@H](CC[C@@]32O)C2COC(=O)C=2)C(O)C(O)[C@@H]1O |w:1,14,15,31,33,a:3,5,8,10,18,20,23,35|
-
   InChI key: WQMLFJWIKARBFW-IRVRIFDVSA-N
 3336:
   Smiles1: [O-][N+](C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])=O
@@ -31641,12 +31461,8 @@ Warning: CSmiles are different:
   CSmiles1: CC(=O)N1C2C3C(O)OCC=C4CN5CC[C@@]2(C5CC43)c2ccccc12
   InChI1: InChI=1S/C21H24N2O3/c1-12(24)23-16-5-3-2-4-15(16)21-7-8-22-11-13-6-9-26-20(25)18(19(21)23)14(13)10-17(21)22/h2-6,14,17-20,25H,7-11H2,1H3/t14?,17?,18?,19?,20?,21-/m0/s1
   Smiles2: CC(=O)N1C2([C@]3(C4(N(CC5C(C2(C(OCC=5)(O)[H])[H])([H])C4)CC3)[H])C2C1=CC=CC=2)[H] |w:4,6,10,11,12,a:5|
-  CSmiles2: CC(=O)N1C2C3C(O)OCC=C4CN5CC[C@@]2(C5CC43)c2ccccc12 |w:4,5,6,17,19,a:16|
+  CSmiles2: CC(=O)N1C2C3C(O)OCC=C4CN5CC[C@@]2(C5CC43)c2ccccc12
   InChI2: InChI=1S/C21H24N2O3/c1-12(24)23-16-5-3-2-4-15(16)21-7-8-22-11-13-6-9-26-20(25)18(19(21)23)14(13)10-17(21)22/h2-6,14,17-20,25H,7-11H2,1H3/t14?,17?,18?,19?,20?,21-/m0/s1
-Warning: CSmiles are different:
-  CC(=O)N1C2C3C(O)OCC=C4CN5CC[C@@]2(C5CC43)c2ccccc12
-  CC(=O)N1C2C3C(O)OCC=C4CN5CC[C@@]2(C5CC43)c2ccccc12 |w:4,5,6,17,19,a:16|
-
   InChI key: QSDMAJZSSDNJPO-HBFURJNBSA-N
 3338:
   Smiles1: O=C1C(CC)(C2=CCCCCC2)C(=O)NC(=O)N1
@@ -31673,12 +31489,8 @@ Warning: CSmiles are different:
   CSmiles1: CN1CC[C@]23CCCCC2[C@@H]1Cc1ccc(cc31)OC
   InChI1: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15?,17-,18+/m0/s1
   Smiles2: CN1[C@]2([H])C3([C@](C4=C(C2)C=CC(OC)=C4)(CC1)CCCC3)[H] |a:2,5,w:4|
-  CSmiles2: CN1CC[C@]23CCCCC2[C@@H]1Cc1ccc(cc31)OC |a:4,10,w:9|
+  CSmiles2: CN1CC[C@]23CCCCC2[C@@H]1Cc1ccc(cc31)OC
   InChI2: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/t15?,17-,18+/m0/s1
-Warning: CSmiles are different:
-  CN1CC[C@]23CCCCC2[C@@H]1Cc1ccc(cc31)OC
-  CN1CC[C@]23CCCCC2[C@@H]1Cc1ccc(cc31)OC |a:4,10,w:9|
-
   InChI key: MKXZASYAUGDDCJ-XSRYCBBQSA-N
 3341:
   Smiles1: Cl.O(CC1C=CC=CC=1)C(C(C1C=CC=CC=1)(CC)CN(C)C)=O
@@ -31723,12 +31535,8 @@ Warning: CSmiles are different:
   CSmiles1: O[C@H]1C(O[C@H](COC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O
   InChI1: InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16?,17?,18+/m1/s1
   Smiles2: C(O)[C@]1(OC(OC[C@]2(OC(O[C@@]3(O[C@]([C@@](O)([C@@]3(O)[H])[H])([H])CO)CO)([H])[C@@](O)([H])[C@](O)([H])[C@@]2(O)[H])[H])([H])[C@@](O)([H])[C@](O)([H])[C@]1(O)[H])[H] |a:2,7,11,13,14,16,26,29,32,37,40,43,w:4,9|
-  CSmiles2: O[C@H]1C(O[C@H](COC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O |a:1,4,9,12,14,16,18,20,23,27,30,32,w:2,7|
+  CSmiles2: O[C@H]1C(O[C@H](COC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O
   InChI2: InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16?,17?,18+/m1/s1
-Warning: CSmiles are different:
-  O[C@H]1C(O[C@H](COC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O
-  O[C@H]1C(O[C@H](COC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O)O[C@]1(CO)O[C@H](CO)[C@@H](O)[C@@H]1O |a:1,4,9,12,14,16,18,20,23,27,30,32,w:2,7|
-
   InChI key: MUPFEKGTMRGPLJ-BQCSWRFHSA-N
 3346:
   Smiles1: O1C2(C=CC(C)(CC2)O1)C(C)C
@@ -31802,12 +31610,8 @@ Warning: CSmiles are different:
   CSmiles1: C[C@]12CC[C@H](O)C[C@H]1CCC1C2CC[C@]2(C)[C@H]([C@H](C[C@@]21O)OC=O)C1COC(=O)C=1
   InChI1: InChI=1S/C24H34O6/c1-22-7-5-16(26)10-15(22)3-4-18-17(22)6-8-23(2)21(14-9-20(27)29-12-14)19(30-13-25)11-24(18,23)28/h9,13,15-19,21,26,28H,3-8,10-12H2,1-2H3/t15-,16+,17?,18?,19+,21+,22+,23-,24+/m1/s1
   Smiles2: C[C@@]12C3(C([C@]4(O)[C@@]([C@]([H])([C@](OC=O)([H])C4)C4COC(=O)C=4)(CC3)C)([H])CC[C@]1([H])C[C@](O)([H])CC2)[H] |a:1,4,6,7,9,27,30,w:2,3|
-  CSmiles2: C[C@]12CC[C@H](O)C[C@H]1CCC1C2CC[C@]2(C)[C@H]([C@H](C[C@@]21O)OC=O)C1COC(=O)C=1 |a:1,4,7,14,16,17,19,w:10,11|
+  CSmiles2: C[C@]12CC[C@H](O)C[C@H]1CCC1C2CC[C@]2(C)[C@H]([C@H](C[C@@]21O)OC=O)C1COC(=O)C=1
   InChI2: InChI=1S/C24H34O6/c1-22-7-5-16(26)10-15(22)3-4-18-17(22)6-8-23(2)21(14-9-20(27)29-12-14)19(30-13-25)11-24(18,23)28/h9,13,15-19,21,26,28H,3-8,10-12H2,1-2H3/t15-,16+,17?,18?,19+,21+,22+,23-,24+/m1/s1
-Warning: CSmiles are different:
-  C[C@]12CC[C@H](O)C[C@H]1CCC1C2CC[C@]2(C)[C@H]([C@H](C[C@@]21O)OC=O)C1COC(=O)C=1
-  C[C@]12CC[C@H](O)C[C@H]1CCC1C2CC[C@]2(C)[C@H]([C@H](C[C@@]21O)OC=O)C1COC(=O)C=1 |a:1,4,7,14,16,17,19,w:10,11|
-
   InChI key: WPPUBSWJDJKYDK-DMQWCLGJSA-N
 3355:
   Smiles1: O[C@]12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@]3(CC[C@@H]21)O
@@ -31866,24 +31670,16 @@ Warning: CSmiles are different:
   CSmiles1: CC12CCC3C(CCC4CC(O)CCC43C)C1CC[C@]2(O)C(=O)CO
   InChI1: InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13?,14?,15?,16?,17?,19?,20?,21-/m0/s1
   Smiles2: CC12C3([H])C(C4(C([C@@](O)(C(=O)CO)CC4)(CC3)C)[H])([H])CCC1([H])CC(O)([H])CC2 |w:1,2,4,5,6,22,25,a:7|
-  CSmiles2: CC12CCC3C(CCC4CC(O)CCC43C)C1CC[C@]2(O)C(=O)CO |w:1,4,5,8,10,14,16,a:19|
+  CSmiles2: CC12CCC3C(CCC4CC(O)CCC43C)C1CC[C@]2(O)C(=O)CO
   InChI2: InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13?,14?,15?,16?,17?,19?,20?,21-/m0/s1
-Warning: CSmiles are different:
-  CC12CCC3C(CCC4CC(O)CCC43C)C1CC[C@]2(O)C(=O)CO
-  CC12CCC3C(CCC4CC(O)CCC43C)C1CC[C@]2(O)C(=O)CO |w:1,4,5,8,10,14,16,a:19|
-
   InChI key: UPTAPIKFKZGAGM-ZSFNZJKLSA-N
 3362:
   Smiles1: O[C@H]1CCC2[C@H]3CCC4C=C(C=CC=4C3CCC12C)O
   CSmiles1: CC12CCC3[C@H](CCc4cc(O)ccc43)C1CC[C@@H]2O
   InChI1: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15-,16?,17-,18?/m0/s1
   Smiles2: CC12[C@](O)([H])CCC1([H])[C@]1([H])C([H])(C3C(=CC(O)=CC=3)CC1)CC2 |w:1,7,11,a:2,9|
-  CSmiles2: CC12CCC3[C@H](CCc4cc(O)ccc43)C1CC[C@@H]2O |w:1,4,15,a:5,18|
+  CSmiles2: CC12CCC3[C@H](CCc4cc(O)ccc43)C1CC[C@@H]2O
   InChI2: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14?,15-,16?,17-,18?/m0/s1
-Warning: CSmiles are different:
-  CC12CCC3[C@H](CCc4cc(O)ccc43)C1CC[C@@H]2O
-  CC12CCC3[C@H](CCc4cc(O)ccc43)C1CC[C@@H]2O |w:1,4,15,a:5,18|
-
   InChI key: VOXZDWNPVJITMN-ZZEXBNFBSA-N
 3363:
   Smiles1: OC(C(C)(C)C(C1C=CC2C=C(C=CC=2C=1)OC)CC)=O
@@ -32029,12 +31825,8 @@ Warning: CSmiles are different:
   CSmiles1: CCC1CN2CCC1CC2[C@H](O)c1cc[n]c2ccc(cc12)OC
   InChI1: InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13?,14?,19?,20-/m1/s1
   Smiles2: CCC1(C2([H])CC(N(C1)CC2)([C@@](O)([H])C1=C2C(=NC=C1)C=CC(OC)=C2)[H])[H] |w:2,3,6,a:11|
-  CSmiles2: CCC1CN2CCC1CC2[C@H](O)c1cc[n]c2ccc(cc12)OC |w:2,7,9,a:10|
+  CSmiles2: CCC1CN2CCC1CC2[C@H](O)c1cc[n]c2ccc(cc12)OC
   InChI2: InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13?,14?,19?,20-/m1/s1
-Warning: CSmiles are different:
-  CCC1CN2CCC1CC2[C@H](O)c1cc[n]c2ccc(cc12)OC
-  CCC1CN2CCC1CC2[C@H](O)c1cc[n]c2ccc(cc12)OC |w:2,7,9,a:10|
-
   InChI key: LJOQGZACKSYWCH-WGFDLZGGSA-N
 3380:
   Smiles1: O(C(C1C=CC=C(C(=O)OCC2C=CC=CC=2)C=1)=O)CC1C=CC=CC=1
@@ -32584,11 +32376,11 @@ Warning: CSmiles are different:
   CSmiles1: Oc1ccc([Hg])cc1Cl
   InChI1: InChI=1S/C6H4ClO.Hg/c7-5-3-1-2-4-6(5)8;/h2-4,8H;
   Smiles2: C1=C[C](Cl)C(O)=CC=1.[Hg] |^1:2|
-  CSmiles2: [Hg].OC1=CC=C=C[C]1Cl |^1:7|
+  CSmiles2: [Hg].OC1=CC=C=C[C]1Cl
   InChI2: InChI=1S/C6H4ClO.Hg/c7-5-3-1-2-4-6(5)8;/h2-4,8H;
 Warning: CSmiles are different:
   Oc1ccc([Hg])cc1Cl
-  [Hg].OC1=CC=C=C[C]1Cl |^1:7|
+  [Hg].OC1=CC=C=C[C]1Cl
 
   InChI key: PXVBIBFQMMCICH-UHFFFAOYSA-N
 3441:
@@ -33000,11 +32792,11 @@ Warning: CSmiles are different:
   CSmiles1: CCCCC[Hg]Cl
   InChI1: InChI=1S/C5H11.ClH.Hg/c1-3-5-4-2;;/h1,3-5H2,2H3;1H;/q;;+1/p-1
   Smiles2: [CH2]CCCC.[Cl-].[Hg+] |^1:0|
-  CSmiles2: [Cl-].[Hg+].CCCC[CH2] |^1:6|
+  CSmiles2: [Cl-].[Hg+].CCCC[CH2]
   InChI2: InChI=1S/C5H11.ClH.Hg/c1-3-5-4-2;;/h1,3-5H2,2H3;1H;/q;;+1/p-1
 Warning: CSmiles are different:
   CCCCC[Hg]Cl
-  [Cl-].[Hg+].CCCC[CH2] |^1:6|
+  [Cl-].[Hg+].CCCC[CH2]
 
   InChI key: UHFZINPMKCNPQL-UHFFFAOYSA-M
   Warning: Proton(s) added/removed
@@ -33059,12 +32851,8 @@ Warning: CSmiles are different:
   CSmiles1: CC1O[C@H](O[C@H]2CC[C@]3(C)C4C(CC[C@@H]3C2)[C@@]2(O)CC[C@H](C3COC(=O)C=3)[C@@]2(C)C[C@H]4O)C(O)C(O)[C@@H]1O
   InChI1: InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-20,22-26,30,32-35H,4-9,11-13H2,1-3H3/t14?,16-,17+,18-,19?,20-,22?,23-,24?,25?,26-,27+,28-,29+/m1/s1
   Smiles2: CC1(O[C@@](O[C@]2([H])C[C@@]3([C@@](C4([H])[C@@](O)([H])C[C@]5([C@@](O)(C4([H])CC3)CC[C@]5([H])C3COC(=O)C=3)C)(CC2)C)[H])([H])C(O)([H])C(O)([H])[C@@]1(O)[H])[H] |w:1,10,19,39,42,a:3,5,8,9,12,16,17,25,45|
-  CSmiles2: CC1O[C@H](O[C@H]2CC[C@]3(C)C4C(CC[C@@H]3C2)[C@@]2(O)CC[C@H](C3COC(=O)C=3)[C@@]2(C)C[C@H]4O)C(O)C(O)[C@@H]1O |w:1,10,11,32,34,a:3,5,8,14,16,20,27,30,36|
+  CSmiles2: CC1O[C@H](O[C@H]2CC[C@]3(C)C4C(CC[C@@H]3C2)[C@@]2(O)CC[C@H](C3COC(=O)C=3)[C@@]2(C)C[C@H]4O)C(O)C(O)[C@@H]1O
   InChI2: InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-17-6-8-27(2)16(11-17)4-5-19-22(27)20(30)12-28(3)18(7-9-29(19,28)35)15-10-21(31)36-13-15/h10,14,16-20,22-26,30,32-35H,4-9,11-13H2,1-3H3/t14?,16-,17+,18-,19?,20-,22?,23-,24?,25?,26-,27+,28-,29+/m1/s1
-Warning: CSmiles are different:
-  CC1O[C@H](O[C@H]2CC[C@]3(C)C4C(CC[C@@H]3C2)[C@@]2(O)CC[C@H](C3COC(=O)C=3)[C@@]2(C)C[C@H]4O)C(O)C(O)[C@@H]1O
-  CC1O[C@H](O[C@H]2CC[C@]3(C)C4C(CC[C@@H]3C2)[C@@]2(O)CC[C@H](C3COC(=O)C=3)[C@@]2(C)C[C@H]4O)C(O)C(O)[C@@H]1O |w:1,10,11,32,34,a:3,5,8,14,16,20,27,30,36|
-
   InChI key: HFMLTKBZNAPPNY-FPCRDQDZSA-N
 3493:
   Smiles1: P(N1CC1)(N1CC1)(N1CC1)=O
@@ -33088,12 +32876,8 @@ Warning: CSmiles are different:
   CSmiles1: C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CCC2C1COC(=O)C=1
   InChI1: InChI=1S/C23H30O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h2,10,13,16-19,25,27H,3-9,11-12H2,1H3/t16-,17?,18?,19?,21+,22+,23-/m0/s1
   Smiles2: C[C@@]12[C@@](O)(C3([H])C([C@@]4(C(C[C@](O)([H])CC4)=CC3)C=O)([H])CC1)CCC2([H])C1COC(=O)C=1 |a:1,2,7,10,w:4,6,24|
-  CSmiles2: C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CCC2C1COC(=O)C=1 |a:1,10,14,17,w:4,5,21|
+  CSmiles2: C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CCC2C1COC(=O)C=1
   InChI2: InChI=1S/C23H30O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h2,10,13,16-19,25,27H,3-9,11-12H2,1H3/t16-,17?,18?,19?,21+,22+,23-/m0/s1
-Warning: CSmiles are different:
-  C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CCC2C1COC(=O)C=1
-  C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C=O)[C@@]1(O)CCC2C1COC(=O)C=1 |a:1,10,14,17,w:4,5,21|
-
   InChI key: FDFUXGSOHNJEAN-KQYWMCCWSA-N
 3496:
   Smiles1: [Pb+2].[O-]C(C)=O.[O-]C(C)=O.[O-]C(C)=O.[O-]C(C)=O
@@ -33373,11 +33157,11 @@ Warning: CSmiles are different:
   CSmiles1: OS(=O)(=O)c1ccc(cc1)[Hg]Cl
   InChI1: InChI=1S/C6H5O3S.ClH.Hg/c7-10(8,9)6-4-2-1-3-5-6;;/h2-5H,(H,7,8,9);1H;/q;;+1/p-1
   Smiles2: C1=C[CH]C(S(=O)(=O)[O-])=CC=1.Cl.[Hg+] |^1:2|
-  CSmiles2: Cl.[Hg+].[O-]S(=O)(=O)C1=CC=C=C[CH]1 |^1:11|
+  CSmiles2: Cl.[Hg+].[O-]S(=O)(=O)C1=CC=C=C[CH]1
   InChI2: InChI=1S/C6H5O3S.ClH.Hg/c7-10(8,9)6-4-2-1-3-5-6;;/h2-5H,(H,7,8,9);1H;/q;;+1/p-1
 Warning: CSmiles are different:
   OS(=O)(=O)c1ccc(cc1)[Hg]Cl
-  Cl.[Hg+].[O-]S(=O)(=O)C1=CC=C=C[CH]1 |^1:11|
+  Cl.[Hg+].[O-]S(=O)(=O)C1=CC=C=C[CH]1
 
   InChI key: XXEBDPRHFAWOND-UHFFFAOYSA-M
   Warning: Proton(s) added/removed
@@ -33607,12 +33391,8 @@ Warning: CSmiles are different:
   CSmiles1: C[C@]12CCC3C(CC[C@]4(O)C[C@H](CC[C@@]43C=O)O[C@@H]3OC(CO[C@@H]4C(O)C[C@@H](O)OC4C)[C@@H](O)C(OC)C3O)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1
   InChI1: InChI=1S/C36H54O14/c1-18-30(24(38)13-27(40)48-18)47-16-25-28(41)31(45-3)29(42)32(50-25)49-20-4-9-34(17-37)22-5-8-33(2)21(19-12-26(39)46-15-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h12,17-18,20-25,27-32,38,40-44H,4-11,13-16H2,1-3H3/t18?,20-,21+,22?,23?,24?,25?,27-,28+,29?,30-,31?,32+,33+,34-,35-,36-/m0/s1
   Smiles2: CC1(O[C@@](O)([H])CC(O)([C@]1(OCC1(O[C@](O[C@]2([H])C[C@]3(O)[C@](C4(C([C@]5(O)[C@@]([C@@]([H])(C6COC(=O)C=6)CC5)(CC4)C)([H])CC3)[H])(C=O)CC2)([H])C(O)(C(OC)([H])[C@@]1(O)[H])[H])[H])[H])[H])[H] |w:1,7,12,22,23,49,51,a:3,9,14,16,19,21,24,26,27,55|
-  CSmiles2: C[C@]12CCC3C(CC[C@]4(O)C[C@H](CC[C@@]43C=O)O[C@@H]3OC(CO[C@@H]4C(O)C[C@@H](O)OC4C)[C@@H](O)C(OC)C3O)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1 |a:1,8,11,14,18,23,27,32,39,43,w:4,5,20,24,30,34,37|
+  CSmiles2: C[C@]12CCC3C(CC[C@]4(O)C[C@H](CC[C@@]43C=O)O[C@@H]3OC(CO[C@@H]4C(O)C[C@@H](O)OC4C)[C@@H](O)C(OC)C3O)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1
   InChI2: InChI=1S/C36H54O14/c1-18-30(24(38)13-27(40)48-18)47-16-25-28(41)31(45-3)29(42)32(50-25)49-20-4-9-34(17-37)22-5-8-33(2)21(19-12-26(39)46-15-19)7-11-36(33,44)23(22)6-10-35(34,43)14-20/h12,17-18,20-25,27-32,38,40-44H,4-11,13-16H2,1-3H3/t18?,20-,21+,22?,23?,24?,25?,27-,28+,29?,30-,31?,32+,33+,34-,35-,36-/m0/s1
-Warning: CSmiles are different:
-  C[C@]12CCC3C(CC[C@]4(O)C[C@H](CC[C@@]43C=O)O[C@@H]3OC(CO[C@@H]4C(O)C[C@@H](O)OC4C)[C@@H](O)C(OC)C3O)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1
-  C[C@]12CCC3C(CC[C@]4(O)C[C@H](CC[C@@]43C=O)O[C@@H]3OC(CO[C@@H]4C(O)C[C@@H](O)OC4C)[C@@H](O)C(OC)C3O)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1 |a:1,8,11,14,18,23,27,32,39,43,w:4,5,20,24,30,34,37|
-
   InChI key: WEDKAKRDVPRQSU-AWRXHTBRSA-N
 3556:
   Smiles1: O[C@H]1C[C@]2(CO)[C@@H](C(CO)=O)CC[C@H]2[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12
@@ -33627,12 +33407,8 @@ Warning: CSmiles are different:
   CSmiles1: C[C@]12CCC3C(CC[C@]4(O)C[C@@H](O)CC[C@@]43C=O)[C@@]31O[C@@H]3C[C@@H]2C1=COC(=O)C=C1
   InChI1: InChI=1S/C24H30O6/c1-21-7-5-16-17(6-9-23(28)11-15(26)4-8-22(16,23)13-25)24(21)19(30-24)10-18(21)14-2-3-20(27)29-12-14/h2-3,12-13,15-19,26,28H,4-11H2,1H3/t15-,16?,17?,18+,19+,21+,22-,23-,24+/m0/s1
   Smiles2: C[C@]12[C@@]3(O[C@]3([H])C[C@]1([H])C1=COC(=O)C=C1)C1([H])C([C@@]3([C@@](O)(C[C@](O)([H])CC3)CC1)C=O)([H])CC2 |a:1,2,4,7,19,20,23,w:16,18|
-  CSmiles2: C[C@]12CCC3C(CC[C@]4(O)C[C@@H](O)CC[C@@]43C=O)[C@@]31O[C@@H]3C[C@@H]2C1=COC(=O)C=C1 |a:1,8,11,15,18,20,22,w:4,5|
+  CSmiles2: C[C@]12CCC3C(CC[C@]4(O)C[C@@H](O)CC[C@@]43C=O)[C@@]31O[C@@H]3C[C@@H]2C1=COC(=O)C=C1
   InChI2: InChI=1S/C24H30O6/c1-21-7-5-16-17(6-9-23(28)11-15(26)4-8-22(16,23)13-25)24(21)19(30-24)10-18(21)14-2-3-20(27)29-12-14/h2-3,12-13,15-19,26,28H,4-11H2,1H3/t15-,16?,17?,18+,19+,21+,22-,23-,24+/m0/s1
-Warning: CSmiles are different:
-  C[C@]12CCC3C(CC[C@]4(O)C[C@@H](O)CC[C@@]43C=O)[C@@]31O[C@@H]3C[C@@H]2C1=COC(=O)C=C1
-  C[C@]12CCC3C(CC[C@]4(O)C[C@@H](O)CC[C@@]43C=O)[C@@]31O[C@@H]3C[C@@H]2C1=COC(=O)C=C1 |a:1,8,11,15,18,20,22,w:4,5|
-
   InChI key: TYFUTHRVUVOENP-SHFSIXQYSA-N
 3558:
   Smiles1: P([N+](CC)(CC)P(OCC)OCC)(=O)(O)OC
@@ -33669,11 +33445,11 @@ Warning: CSmiles are different:
   CSmiles1: CC[Al](Cl)Cl
   InChI1: InChI=1S/C2H5.Al.2ClH/c1-2;;;/h1H2,2H3;;2*1H/q;+2;;/p-2
   Smiles2: [CH2]C.[Al+2].[Cl-].[Cl-] |^1:0,2|
-  CSmiles2: [Al+2].[Cl-].[Cl-].C[CH2] |^1:0,4|
+  CSmiles2: [Al+2].[Cl-].[Cl-].C[CH2]
   InChI2: InChI=1S/C2H5.Al.2ClH/c1-2;;;/h1H2,2H3;;2*1H/q;+2;;/p-2
 Warning: CSmiles are different:
   CC[Al](Cl)Cl
-  [Al+2].[Cl-].[Cl-].C[CH2] |^1:0,4|
+  [Al+2].[Cl-].[Cl-].C[CH2]
 
   InChI key: UAIZDWNSWGTKFZ-UHFFFAOYSA-L
   Warning: Proton(s) added/removed
@@ -33902,12 +33678,8 @@ Warning: CSmiles are different:
   CSmiles1: C=CC1CN2CCC1CC2[C@H](O)c1cc[n]c2ccccc21
   InChI1: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13?,14?,18?,19-/m1/s1
   Smiles2: C=CC1(C2([H])CC(N(C1)CC2)([C@@](O)([H])C1C2C(N=CC=1)=CC=CC=2)[H])[H] |w:2,3,6,a:11|
-  CSmiles2: C=CC1CN2CCC1CC2[C@H](O)c1cc[n]c2ccccc21 |w:2,7,9,a:10|
+  CSmiles2: C=CC1CN2CCC1CC2[C@H](O)c1cc[n]c2ccccc21
   InChI2: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13?,14?,18?,19-/m1/s1
-Warning: CSmiles are different:
-  C=CC1CN2CCC1CC2[C@H](O)c1cc[n]c2ccccc21
-  C=CC1CN2CCC1CC2[C@H](O)c1cc[n]c2ccccc21 |w:2,7,9,a:10|
-
   InChI key: KMPWYEUPVWOPIM-NAHPKXJFSA-N
 3589:
   Smiles1: O/N=C(\C1C=CC=CC=1)/C1C=CC=CC=1
@@ -34197,11 +33969,11 @@ Warning: CSmiles are different:
   CSmiles1: CC(C)(C)CC(C)(C)c1ccc(O)c([Hg])c1.CC(O)=O
   InChI1: InChI=1S/C14H21O.C2H4O2.Hg/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;1-2(3)4;/h6-8,15H,10H2,1-5H3;1H3,(H,3,4);
   Smiles2: CC(CC([C]1C=C=C(O)C=C1)(C)C)(C)C.CC(O)=O.[Hg] |^1:4|
-  CSmiles2: [Hg].CC(C)(C)CC(C)(C)[C]1C=C=C(O)C=C1.CC(O)=O |^1:9|
+  CSmiles2: [Hg].CC(C)(C)CC(C)(C)[C]1C=C=C(O)C=C1.CC(O)=O
   InChI2: InChI=1S/C14H21O.C2H4O2.Hg/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;1-2(3)4;/h6-8,15H,10H2,1-5H3;1H3,(H,3,4);
 Warning: CSmiles are different:
   CC(C)(C)CC(C)(C)c1ccc(O)c([Hg])c1.CC(O)=O
-  [Hg].CC(C)(C)CC(C)(C)[C]1C=C=C(O)C=C1.CC(O)=O |^1:9|
+  [Hg].CC(C)(C)CC(C)(C)[C]1C=C=C(O)C=C1.CC(O)=O
 
   InChI key: WHOYMFISIFRKQQ-UHFFFAOYSA-N
 3624:
@@ -34318,12 +34090,8 @@ Warning: CSmiles are different:
   CSmiles1: NC([C@H](O)c1ccccc1)C(O)=O
   InChI1: InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7?,8-/m1/s1
   Smiles2: C1C=CC([C@](O)([H])C(N)(C(O)=O)[H])=CC=1 |a:4,w:7|
-  CSmiles2: NC([C@H](O)c1ccccc1)C(O)=O |w:1,a:2|
+  CSmiles2: NC([C@H](O)c1ccccc1)C(O)=O
   InChI2: InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7?,8-/m1/s1
-Warning: CSmiles are different:
-  NC([C@H](O)c1ccccc1)C(O)=O
-  NC([C@H](O)c1ccccc1)C(O)=O |w:1,a:2|
-
   InChI key: VHVGNTVUSQUXPS-BRFYHDHCSA-N
 3638:
   Smiles1: O(C(N(C)C)=O)C1C=CC=[N+](CC2C=CC=CC=2)C=1
@@ -34350,11 +34118,11 @@ Warning: CSmiles are different:
   CSmiles1: c1ccccc1[Hg]c1ccccc1
   InChI1: InChI=1S/2C6H5.Hg/c2*1-2-4-6-5-3-1;/h2*1-5H;
   Smiles2: C1C=C[C]=CC=1.C1C=C[C]=CC=1.[Hg] |^1:3,9|
-  CSmiles2: [Hg].c1cccc[c]1.c1cccc[c]1 |^1:6,12|
+  CSmiles2: [Hg].c1cccc[c]1.c1cccc[c]1
   InChI2: InChI=1S/2C6H5.Hg/c2*1-2-4-6-5-3-1;/h2*1-5H;
 Warning: CSmiles are different:
   c1ccccc1[Hg]c1ccccc1
-  [Hg].c1cccc[c]1.c1cccc[c]1 |^1:6,12|
+  [Hg].c1cccc[c]1.c1cccc[c]1
 
   InChI key: HWMTUNCVVYPZHZ-UHFFFAOYSA-N
 3641:
@@ -34613,11 +34381,11 @@ Warning: CSmiles are different:
   CSmiles1: N#C[Hg-2](C#N)(C#N)C#N
   InChI1: InChI=1S/4CN.Hg/c4*1-2;/q;;;;-2
   Smiles2: [C]#N.[C]#N.[C]#N.[C]#N.[Hg-2] |^1:0,2,4,6|
-  CSmiles2: [Hg-2].[C]#N.[C]#N.[C]#N.[C]#N |^1:1,3,5,7|
+  CSmiles2: [Hg-2].[C]#N.[C]#N.[C]#N.[C]#N
   InChI2: InChI=1S/4CN.Hg/c4*1-2;/q;;;;-2
 Warning: CSmiles are different:
   N#C[Hg-2](C#N)(C#N)C#N
-  [Hg-2].[C]#N.[C]#N.[C]#N.[C]#N |^1:1,3,5,7|
+  [Hg-2].[C]#N.[C]#N.[C]#N.[C]#N
 
   InChI key: YAEKHGFMTCEVHM-UHFFFAOYSA-N
 3671:
@@ -34808,11 +34576,11 @@ Warning: CSmiles are different:
   CSmiles1: C[Sb](C)C
   InChI1: InChI=1S/3CH3.Sb/h3*1H3;
   Smiles2: [CH3].[CH3].[CH3].[Sb] |^1:0,1,2|
-  CSmiles2: [CH3].[CH3].[CH3].[Sb] |^1:0,1,2|
+  CSmiles2: [CH3].[CH3].[CH3].[Sb]
   InChI2: InChI=1S/3CH3.Sb/h3*1H3;
 Warning: CSmiles are different:
   C[Sb](C)C
-  [CH3].[CH3].[CH3].[Sb] |^1:0,1,2|
+  [CH3].[CH3].[CH3].[Sb]
 
   InChI key: PORFVJURJXKREL-UHFFFAOYSA-N
 3694:
@@ -34828,11 +34596,11 @@ Warning: CSmiles are different:
   CSmiles1: Cl[Sb](Cl)(c1ccccc1)(c1ccccc1)c1ccccc1
   InChI1: InChI=1S/3C6H5.2ClH.Sb/c3*1-2-4-6-5-3-1;;;/h3*1-5H;2*1H;/q;;;;;+2/p-2
   Smiles2: C1C=C[C]=CC=1.C1C=C[C]=CC=1.C1C=C[C]=CC=1.[Cl-].[Cl-].[Sb+2] |^1:3,9,15|
-  CSmiles2: [Cl-].[Cl-].[Sb+2].c1cccc[c]1.c1cccc[c]1.c1cccc[c]1 |^1:8,14,20|
+  CSmiles2: [Cl-].[Cl-].[Sb+2].c1cccc[c]1.c1cccc[c]1.c1cccc[c]1
   InChI2: InChI=1S/3C6H5.2ClH.Sb/c3*1-2-4-6-5-3-1;;;/h3*1-5H;2*1H;/q;;;;;+2/p-2
 Warning: CSmiles are different:
   Cl[Sb](Cl)(c1ccccc1)(c1ccccc1)c1ccccc1
-  [Cl-].[Cl-].[Sb+2].c1cccc[c]1.c1cccc[c]1.c1cccc[c]1 |^1:8,14,20|
+  [Cl-].[Cl-].[Sb+2].c1cccc[c]1.c1cccc[c]1.c1cccc[c]1
 
   InChI key: PDGPVQHGCLPCES-UHFFFAOYSA-L
   Warning: Proton(s) added/removed
@@ -34882,12 +34650,8 @@ Warning: CSmiles are different:
   CSmiles1: CC1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](C(O)C[C@]5(O)C4CC[C@@H]3C2)C2COC(=O)C=2)C(O)C(OC)[C@H]1O
   InChI1: InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15?,17-,18+,19?,20?,21?,23+,24+,25?,26?,27+,28+,29-,30+/m1/s1
   Smiles2: CC1(O[C@](O[C@]2([H])C[C@@]3([C@@](C4(C([C@]5(O)[C@@]([C@]([H])(C(O)([H])C5)C5COC(=O)C=5)(CC4)C)([H])CC3)[H])(CC2)C)[H])([H])C(O)(C(OC)([H])[C@]1(O)[H])[H])[H] |w:1,10,11,17,39,41,a:3,5,8,9,12,14,15,45|
-  CSmiles2: CC1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](C(O)C[C@]5(O)C4CC[C@@H]3C2)C2COC(=O)C=2)C(O)C(OC)[C@H]1O |w:1,10,16,21,32,34,a:3,5,8,13,15,19,24,37|
+  CSmiles2: CC1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](C(O)C[C@]5(O)C4CC[C@@H]3C2)C2COC(=O)C=2)C(O)C(OC)[C@H]1O
   InChI2: InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-7-9-28(2)17(12-18)5-6-20-19(28)8-10-29(3)23(16-11-22(32)37-14-16)21(31)13-30(20,29)35/h11,15,17-21,23-27,31,33-35H,5-10,12-14H2,1-4H3/t15?,17-,18+,19?,20?,21?,23+,24+,25?,26?,27+,28+,29-,30+/m1/s1
-Warning: CSmiles are different:
-  CC1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](C(O)C[C@]5(O)C4CC[C@@H]3C2)C2COC(=O)C=2)C(O)C(OC)[C@H]1O
-  CC1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@H](C(O)C[C@]5(O)C4CC[C@@H]3C2)C2COC(=O)C=2)C(O)C(OC)[C@H]1O |w:1,10,16,21,32,34,a:3,5,8,13,15,19,24,37|
-
   InChI key: CPFNIKYEDJFRAT-RHZHZRSRSA-N
 3702:
   Smiles1: O(C(C)=O)[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(CC[C@]4(C)[C@H]3CC[C@]12C)=O
@@ -36681,11 +36445,11 @@ Warning: CSmiles are different:
   CSmiles1: CC[Hg]CC
   InChI1: InChI=1S/2C2H5.Hg/c2*1-2;/h2*1H2,2H3;
   Smiles2: [CH2]C.[CH2]C.[Hg] |^1:0,2|
-  CSmiles2: [Hg].C[CH2].C[CH2] |^1:2,4|
+  CSmiles2: [Hg].C[CH2].C[CH2]
   InChI2: InChI=1S/2C2H5.Hg/c2*1-2;/h2*1H2,2H3;
 Warning: CSmiles are different:
   CC[Hg]CC
-  [Hg].C[CH2].C[CH2] |^1:2,4|
+  [Hg].C[CH2].C[CH2]
 
   InChI key: SPIUPAOJDZNUJH-UHFFFAOYSA-N
 3910:
@@ -37035,12 +36799,8 @@ Warning: CSmiles are different:
   CSmiles1: CC(C)CCCC(C)[C@H]1CC[C@H]2C3CC=C4C[C@H](CCC4(C)[C@H]3CCC12C)OC(=O)CC
   InChI1: InChI=1S/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21?,23-,24?,25+,26-,27-,29?,30?/m0/s1
   Smiles2: CCC(O[C@]1([H])CC2C([C@]3([H])C([C@]4(C([C@@]([H])(C([H])(CCCC(C)C)C)CC4)(CC3)C)[H])([H])CC=2)(CC1)C)=O |a:4,9,12,14,w:8,11,13,16|
-  CSmiles2: CC(C)CCCC(C)[C@H]1CC[C@H]2C3CC=C4C[C@H](CCC4(C)[C@H]3CCC12C)OC(=O)CC |w:6,12,20,25,a:8,11,17,22|
+  CSmiles2: CC(C)CCCC(C)[C@H]1CC[C@H]2C3CC=C4C[C@H](CCC4(C)[C@H]3CCC12C)OC(=O)CC
   InChI2: InChI=1S/C30H50O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h11,20-21,23-27H,7-10,12-19H2,1-6H3/t21?,23-,24?,25+,26-,27-,29?,30?/m0/s1
-Warning: CSmiles are different:
-  CC(C)CCCC(C)[C@H]1CC[C@H]2C3CC=C4C[C@H](CCC4(C)[C@H]3CCC12C)OC(=O)CC
-  CC(C)CCCC(C)[C@H]1CC[C@H]2C3CC=C4C[C@H](CCC4(C)[C@H]3CCC12C)OC(=O)CC |w:6,12,20,25,a:8,11,17,22|
-
   InChI key: CCORPVHYPHHRKB-AOZQTVIPSA-N
 3952:
   Smiles1: ClC1C=CC2=C(C(C3=CC=CC=C3S2)=CCCN2CCN(CCO)CC2)C=1
@@ -37256,24 +37016,16 @@ Warning: CSmiles are different:
   CSmiles1: CC1(C)O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5(C)[C@H]4C(O)CC3(C)[C@@]2(O1)C(=O)CO
   InChI1: InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15?,16-,17?,19+,20+,22?,23?,24+/m0/s1
   Smiles2: CC1(O[C@]2(C3([C@]([H])(C4([C@](C5(C(=CC(=O)C=C5)CC4)C)([H])C(O)([H])C3)[H])C[C@]2(O1)[H])C)C(=O)CO)C |a:3,5,8,26,w:4,7,9,20|
-  CSmiles2: CC1(C)O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5(C)[C@H]4C(O)CC3(C)[C@@]2(O1)C(=O)CO |a:4,6,18,24,w:7,16,19,22|
+  CSmiles2: CC1(C)O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5(C)[C@H]4C(O)CC3(C)[C@@]2(O1)C(=O)CO
   InChI2: InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15?,16-,17?,19+,20+,22?,23?,24+/m0/s1
-Warning: CSmiles are different:
-  CC1(C)O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5(C)[C@H]4C(O)CC3(C)[C@@]2(O1)C(=O)CO
-  CC1(C)O[C@@H]2C[C@H]3C4CCC5=CC(=O)C=CC5(C)[C@H]4C(O)CC3(C)[C@@]2(O1)C(=O)CO |a:4,6,18,24,w:7,16,19,22|
-
   InChI key: WBGKWQHBNHJJPZ-YWZQBGSISA-N
 3978:
   Smiles1: O[C@]12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)CCC1[C@@]3(C)[C@H](O)C[C@H](O)C[C@H]3CCC21
   CSmiles1: C[C@@]12C3CC[C@]4(C)[C@H](CC[C@]4(O)C3CC[C@@H]1C[C@@H](O)C[C@H]2O)C1COC(=O)C=1
   InChI1: InChI=1S/C23H34O5/c1-21-7-5-17-18(4-3-14-10-15(24)11-19(25)22(14,17)2)23(21,27)8-6-16(21)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16-,17?,18?,19-,21-,22+,23+/m1/s1
   Smiles2: C[C@@]12[C@@](O)(C3([H])C([C@]4([C@@](O)([H])C[C@@](O)([H])C[C@@]4([H])CC3)C)([H])CC1)CC[C@]2([H])C1COC(=O)C=1 |a:1,2,7,8,12,16,26,w:4,6|
-  CSmiles2: C[C@@]12C3CC[C@]4(C)[C@H](CC[C@]4(O)C3CC[C@@H]1C[C@@H](O)C[C@H]2O)C1COC(=O)C=1 |a:1,5,7,10,15,17,20,w:2,12|
+  CSmiles2: C[C@@]12C3CC[C@]4(C)[C@H](CC[C@]4(O)C3CC[C@@H]1C[C@@H](O)C[C@H]2O)C1COC(=O)C=1
   InChI2: InChI=1S/C23H34O5/c1-21-7-5-17-18(4-3-14-10-15(24)11-19(25)22(14,17)2)23(21,27)8-6-16(21)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16-,17?,18?,19-,21-,22+,23+/m1/s1
-Warning: CSmiles are different:
-  C[C@@]12C3CC[C@]4(C)[C@H](CC[C@]4(O)C3CC[C@@H]1C[C@@H](O)C[C@H]2O)C1COC(=O)C=1
-  C[C@@]12C3CC[C@]4(C)[C@H](CC[C@]4(O)C3CC[C@@H]1C[C@@H](O)C[C@H]2O)C1COC(=O)C=1 |a:1,5,7,10,15,17,20,w:2,12|
-
   InChI key: CSKIDXJFNAYMTR-YTAKEYINSA-N
 3979:
   Smiles1: FCC(N)=O
@@ -37510,12 +37262,8 @@ Warning: CSmiles are different:
   CSmiles1: CC1O[C@H](O[C@H]2C[C@@H](O)[C@@]3(C)[C@@H](C2)CCC2C3CC[C@]3(C)[C@H](CC[C@@]32O)C2COC(=O)C=2)C(O)C(OC)[C@H]1O
   InChI1: InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-12-17-5-6-21-20(29(17,3)22(31)13-18)7-9-28(2)19(8-10-30(21,28)35)16-11-23(32)37-14-16/h11,15,17-22,24-27,31,33-35H,5-10,12-14H2,1-4H3/t15?,17-,18-,19-,20?,21?,22-,24+,25?,26?,27-,28-,29+,30+/m1/s1
   Smiles2: CC1(O[C@@](O[C@@]2([H])C[C@@](O)([C@@]3(C4(C([C@]5(O)[C@@]([C@@]([H])(C6COC(=O)C=6)CC5)(CC4)C)([H])CC[C@]3([H])C2)[H])C)[H])([H])C(O)(C(OC)([H])[C@]1(O)[H])[H])[H] |w:1,11,12,39,41,a:3,5,8,10,13,15,16,32,45|
-  CSmiles2: CC1O[C@H](O[C@H]2C[C@@H](O)[C@@]3(C)[C@@H](C2)CCC2C3CC[C@]3(C)[C@H](CC[C@@]32O)C2COC(=O)C=2)C(O)C(OC)[C@H]1O |w:1,15,16,32,34,a:3,5,7,9,11,19,21,24,37|
+  CSmiles2: CC1O[C@H](O[C@H]2C[C@@H](O)[C@@]3(C)[C@@H](C2)CCC2C3CC[C@]3(C)[C@H](CC[C@@]32O)C2COC(=O)C=2)C(O)C(OC)[C@H]1O
   InChI2: InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-12-17-5-6-21-20(29(17,3)22(31)13-18)7-9-28(2)19(8-10-30(21,28)35)16-11-23(32)37-14-16/h11,15,17-22,24-27,31,33-35H,5-10,12-14H2,1-4H3/t15?,17-,18-,19-,20?,21?,22-,24+,25?,26?,27-,28-,29+,30+/m1/s1
-Warning: CSmiles are different:
-  CC1O[C@H](O[C@H]2C[C@@H](O)[C@@]3(C)[C@@H](C2)CCC2C3CC[C@]3(C)[C@H](CC[C@@]32O)C2COC(=O)C=2)C(O)C(OC)[C@H]1O
-  CC1O[C@H](O[C@H]2C[C@@H](O)[C@@]3(C)[C@@H](C2)CCC2C3CC[C@]3(C)[C@H](CC[C@@]32O)C2COC(=O)C=2)C(O)C(OC)[C@H]1O |w:1,15,16,32,34,a:3,5,7,9,11,19,21,24,37|
-
   InChI key: DKYDBQQIQAPGMH-INCJDWOASA-N
 4006:
   Smiles1: [Cl-].O(C(N(C1C=CC=CC=1)C1C=CC=CC=1)=O)CC[NH+](CC)CC
@@ -38444,11 +38192,11 @@ Warning: CSmiles are different:
   CSmiles1: O.CN1C(=O)c2[nH]c[n]c2N(C)C1=O.COC(C[Hg])CN1C(=O)CCC1=O
   InChI1: InChI=1S/C8H12NO3.C7H8N4O2.Hg.H2O/c1-6(12-2)5-9-7(10)3-4-8(9)11;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;/h6H,1,3-5H2,2H3;3H,1-2H3,(H,8,9);;1H2
   Smiles2: [CH2]C(OC)CN1C(=O)CCC1=O.CN1C(=O)N(C(=O)C2N=CNC=21)C.[Hg].O |^1:0|
-  CSmiles2: O.[Hg].COC([CH2])CN1C(=O)CCC1=O.CN1C(=O)c2[n]c[nH]c2N(C)C1=O |^1:5|
+  CSmiles2: O.[Hg].COC([CH2])CN1C(=O)CCC1=O.CN1C(=O)c2[n]c[nH]c2N(C)C1=O
   InChI2: InChI=1S/C8H12NO3.C7H8N4O2.Hg.H2O/c1-6(12-2)5-9-7(10)3-4-8(9)11;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;/h6H,1,3-5H2,2H3;3H,1-2H3,(H,8,9);;1H2
 Warning: CSmiles are different:
   O.CN1C(=O)c2[nH]c[n]c2N(C)C1=O.COC(C[Hg])CN1C(=O)CCC1=O
-  O.[Hg].COC([CH2])CN1C(=O)CCC1=O.CN1C(=O)c2[n]c[nH]c2N(C)C1=O |^1:5|
+  O.[Hg].COC([CH2])CN1C(=O)CCC1=O.CN1C(=O)c2[n]c[nH]c2N(C)C1=O
 
   InChI key: JYWRYZOMVPVVTN-UHFFFAOYSA-N
   Warning: Omitted undefined stereo
@@ -38457,24 +38205,16 @@ Warning: CSmiles are different:
   CSmiles1: COc1cc2c(cc[n]c2cc1)[C@H](O)[C@H]1CC2CCN1C[C@@H]2C=C.OS(O)(=O)=O
   InChI1: InChI=1S/C20H24N2O2.H2O4S/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t13-,14?,19+,20-;/m0./s1
   Smiles2: C=C[C@@]1(C2([H])C[C@@](N(C1)CC2)([C@](O)([H])C1=C2C(=NC=C1)C=CC(OC)=C2)[H])[H].OS(=O)(=O)O |a:2,6,11,w:3|
-  CSmiles2: COc1cc2c(cc[n]c2cc1)[C@H](O)[C@H]1CC2CCN1C[C@@H]2C=C.OS(O)(=O)=O |a:12,14,21,w:16|
+  CSmiles2: COc1cc2c(cc[n]c2cc1)[C@H](O)[C@H]1CC2CCN1C[C@@H]2C=C.OS(O)(=O)=O
   InChI2: InChI=1S/C20H24N2O2.H2O4S/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5(2,3)4/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H2,1,2,3,4)/t13-,14?,19+,20-;/m0./s1
-Warning: CSmiles are different:
-  COc1cc2c(cc[n]c2cc1)[C@H](O)[C@H]1CC2CCN1C[C@@H]2C=C.OS(O)(=O)=O
-  COc1cc2c(cc[n]c2cc1)[C@H](O)[C@H]1CC2CCN1C[C@@H]2C=C.OS(O)(=O)=O |a:12,14,21,w:16|
-
   InChI key: AKYHKWQPZHDOBW-KYNMMFKBSA-N
 4108:
   Smiles1: O[C@]12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)[C@H](O)CC1[C@@]3(C=O)CC[C@H](O)C[C@]3(CCC21)O
   CSmiles1: C[C@@]12[C@H](CC[C@]1(O)C1CC[C@]3(O)C[C@@H](O)CC[C@]3(C=O)C1C[C@H]2O)C1COC(=O)C=1
   InChI1: InChI=1S/C23H32O7/c1-20-15(13-8-19(27)30-11-13)4-7-23(20,29)16-3-6-22(28)10-14(25)2-5-21(22,12-24)17(16)9-18(20)26/h8,12,14-18,25-26,28-29H,2-7,9-11H2,1H3/t14-,15+,16?,17?,18+,20-,21-,22-,23-/m0/s1
   Smiles2: C[C@@]12[C@@](O)(C3(C([C@@]4([C@@](O)(C[C@](O)([H])CC4)CC3)C=O)([H])C[C@]1(O)[H])[H])CC[C@]2([H])C1COC(=O)C=1 |a:1,2,6,7,10,21,27,w:4,5|
-  CSmiles2: C[C@@]12[C@H](CC[C@]1(O)C1CC[C@]3(O)C[C@@H](O)CC[C@]3(C=O)C1C[C@H]2O)C1COC(=O)C=1 |a:1,2,5,10,13,17,22,w:7,20|
+  CSmiles2: C[C@@]12[C@H](CC[C@]1(O)C1CC[C@]3(O)C[C@@H](O)CC[C@]3(C=O)C1C[C@H]2O)C1COC(=O)C=1
   InChI2: InChI=1S/C23H32O7/c1-20-15(13-8-19(27)30-11-13)4-7-23(20,29)16-3-6-22(28)10-14(25)2-5-21(22,12-24)17(16)9-18(20)26/h8,12,14-18,25-26,28-29H,2-7,9-11H2,1H3/t14-,15+,16?,17?,18+,20-,21-,22-,23-/m0/s1
-Warning: CSmiles are different:
-  C[C@@]12[C@H](CC[C@]1(O)C1CC[C@]3(O)C[C@@H](O)CC[C@]3(C=O)C1C[C@H]2O)C1COC(=O)C=1
-  C[C@@]12[C@H](CC[C@]1(O)C1CC[C@]3(O)C[C@@H](O)CC[C@]3(C=O)C1C[C@H]2O)C1COC(=O)C=1 |a:1,2,5,10,13,17,22,w:7,20|
-
   InChI key: FMCCZSFBYFYVDN-MBDBEIGXSA-N
 4109:
   Smiles1: O=C(C(C)(C)C)N
@@ -39147,12 +38887,8 @@ Warning: CSmiles are different:
   CSmiles1: C[C@@H]1CCCC1C
   InChI1: InChI=1S/C7H14/c1-6-4-3-5-7(6)2/h6-7H,3-5H2,1-2H3/t6-,7?/m1/s1
   Smiles2: C[C@]1(C([H])(CCC1)C)[H] |a:1,w:2|
-  CSmiles2: C[C@@H]1CCCC1C |a:1,w:5|
+  CSmiles2: C[C@@H]1CCCC1C
   InChI2: InChI=1S/C7H14/c1-6-4-3-5-7(6)2/h6-7H,3-5H2,1-2H3/t6-,7?/m1/s1
-Warning: CSmiles are different:
-  C[C@@H]1CCCC1C
-  C[C@@H]1CCCC1C |a:1,w:5|
-
   InChI key: RIRARCHMRDHZAR-ULUSZKPHSA-N
 4185:
   Smiles1: OC1C2C=CC1C=C2
@@ -39383,11 +39119,11 @@ Warning: CSmiles are different:
   CSmiles1: CC1=CN([C@H]2CC(O)[C@@H](CO)O2)C(=O)N=C1N
   InChI1: InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6?,7-,8-/m1/s1
   Smiles2: CC1C(N=C(O)N([C@@]2(O[C@@]([H])(C(O)([H])C2)CO)[H])C=1)=N |a:7,9,w:11|
-  CSmiles2: CC1=CN([C@H]2CC(O)[C@@H](CO)O2)C(O)=NC1=N |a:4,8,w:6|
+  CSmiles2: CC1=CN([C@H]2CC(O)[C@@H](CO)O2)C(O)=NC1=N
   InChI2: InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6?,7-,8-/m1/s1
 Warning: CSmiles are different:
   CC1=CN([C@H]2CC(O)[C@@H](CO)O2)C(=O)N=C1N
-  CC1=CN([C@H]2CC(O)[C@@H](CO)O2)C(O)=NC1=N |a:4,8,w:6|
+  CC1=CN([C@H]2CC(O)[C@@H](CO)O2)C(O)=NC1=N
 
   InChI key: LUCHPKXVUGJYGU-SPDVFEMOSA-N
 4210:
@@ -40005,12 +39741,8 @@ Warning: CSmiles are different:
   CSmiles1: COc1c2C(=O)OC([C@@H]3c4c(OC)c5OCOc5cc4CCN3C)c2ccc1OC
   InChI1: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18?/m0/s1
   Smiles2: CN1[C@@](C2(OC(=O)C3C(OC)=C(OC)C=CC=32)[H])([H])C2=C(OC)C3OCOC=3C=C2CC1 |a:2,w:3|
-  CSmiles2: COc1c2C(=O)OC([C@@H]3c4c(OC)c5OCOc5cc4CCN3C)c2ccc1OC |w:7,a:8|
+  CSmiles2: COc1c2C(=O)OC([C@@H]3c4c(OC)c5OCOc5cc4CCN3C)c2ccc1OC
   InChI2: InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18?/m0/s1
-Warning: CSmiles are different:
-  COc1c2C(=O)OC([C@@H]3c4c(OC)c5OCOc5cc4CCN3C)c2ccc1OC
-  COc1c2C(=O)OC([C@@H]3c4c(OC)c5OCOc5cc4CCN3C)c2ccc1OC |w:7,a:8|
-
   InChI key: AKNNEGZIBPJZJG-ZENAZSQFSA-N
 4274:
   Smiles1: O(CC)C(C1(C2C=CC=CC=2)CCN(CCC(C#N)(C2C=CC=CC=2)C2C=CC=CC=2)CC1)=O
@@ -40751,12 +40483,8 @@ Warning: CSmiles are different:
   CSmiles1: CC12C=CC3C(CCC4=CC(=O)CCC4=3)C1CC[C@]2(C)O
   InChI1: InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16?,17?,18?,19-/m0/s1
   Smiles2: CC12[C@@](O)(CCC1([H])C1([H])C(=C3C(=CC(=O)CC3)CC1)C=C2)C |w:1,6,8,a:2|
-  CSmiles2: CC12C=CC3C(CCC4=CC(=O)CCC4=3)C1CC[C@]2(C)O |w:1,5,15,a:18|
+  CSmiles2: CC12C=CC3C(CCC4=CC(=O)CCC4=3)C1CC[C@]2(C)O
   InChI2: InChI=1S/C19H24O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h7,9,11,16-17,21H,3-6,8,10H2,1-2H3/t16?,17?,18?,19-/m0/s1
-Warning: CSmiles are different:
-  CC12C=CC3C(CCC4=CC(=O)CCC4=3)C1CC[C@]2(C)O
-  CC12C=CC3C(CCC4=CC(=O)CCC4=3)C1CC[C@]2(C)O |w:1,5,15,a:18|
-
   InChI key: CCCIJQPRIXGQOE-LFVBFMBRSA-N
 4357:
   Smiles1: O1C(=O)CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]3(C=CC(C=C3CC[C@H]12)=O)C
@@ -40832,12 +40560,8 @@ Warning: CSmiles are different:
   CSmiles1: CC(=O)[C@@]1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C
   InChI1: InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3/t17?,18?,19?,21?,22-,23?/m1/s1
   Smiles2: CC1C2C(C3([H])C(C4(C([C@@](C(=O)C)(CC4)C)(CC3)C)[H])([H])C=1)(CCC(=O)C=2)C |w:3,4,6,7,8,a:9|
-  CSmiles2: CC(=O)[C@@]1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C |a:3,w:7,8,18,20,23|
+  CSmiles2: CC(=O)[C@@]1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C
   InChI2: InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3/t17?,18?,19?,21?,22-,23?/m1/s1
-Warning: CSmiles are different:
-  CC(=O)[C@@]1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C
-  CC(=O)[C@@]1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC12C |a:3,w:7,8,18,20,23|
-
   InChI key: HCFSGRMEEXUOSS-SAEZQQPQSA-N
 4365:
   Smiles1: ClN1B(C2C=CC=CC=2)N(Cl)B(C2C=CC=CC=2)N(Cl)B1C1C=CC=CC=1
@@ -40876,12 +40600,8 @@ Warning: CSmiles are different:
   CSmiles1: CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC12C
   InChI1: InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17?,18-,19-,21?,22?,23-,24-/m0/s1
   Smiles2: C[C@@]1([C@@](O)(C2([C@]([H])(C3([C@@](F)(C4(C(=CC(=O)C=C4)CC3)C)[C@](O)([H])C2)[H])C1)C)C(=O)COC(=O)C)[H] |a:1,2,5,8,20,w:4,7,10|
-  CSmiles2: CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC12C |a:7,9,12,24,26,w:13,22,29|
+  CSmiles2: CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC12C
   InChI2: InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17?,18-,19-,21?,22?,23-,24-/m0/s1
-Warning: CSmiles are different:
-  CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC12C
-  CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC12C |a:7,9,12,24,26,w:13,22,29|
-
   InChI key: AKUJBENLRBOFTD-QQLPIYHSSA-N
 4369:
   Smiles1: P(=O)(O)(OP(=O)(O)OCC[N+](C)(C)C)OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](N2C(=O)N=C(N)C=C2)O1
@@ -40939,11 +40659,11 @@ Warning: CSmiles are different:
   CSmiles1: CC[SnH](CC)CC
   InChI1: InChI=1S/3C2H5.Sn.H/c3*1-2;;/h3*1H2,2H3;;
   Smiles2: [CH2]C.[CH2]C.[CH2]C.[Sn].[H] |^1:0,2,4,^3:6|
-  CSmiles2: [H].[Sn].C[CH2].C[CH2].C[CH2] |^3:1,^1:3,5,7|
+  CSmiles2: [H].[Sn].C[CH2].C[CH2].C[CH2]
   InChI2: InChI=1S/3C2H5.Sn.H/c3*1-2;;/h3*1H2,2H3;;
 Warning: CSmiles are different:
   CC[SnH](CC)CC
-  [H].[Sn].C[CH2].C[CH2].C[CH2] |^3:1,^1:3,5,7|
+  [H].[Sn].C[CH2].C[CH2].C[CH2]
 
   InChI key: JLZWQNRGNMXIJY-UHFFFAOYSA-N
 4375:
@@ -41321,12 +41041,8 @@ Warning: CSmiles are different:
   CSmiles1: COc1cc2CCC3C4CC[C@H](O)C4(C)CCC3c2cc1
   InChI1: InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15?,16?,17?,18-,19?/m0/s1
   Smiles2: CC12[C@](O)([H])CCC1([H])C1([H])C([H])(C3C(=CC(OC)=CC=3)CC1)CC2 |w:1,7,9,11,a:2|
-  CSmiles2: COc1cc2CCC3C4CC[C@H](O)C4(C)CCC3c2cc1 |w:7,8,13,17,a:11|
+  CSmiles2: COc1cc2CCC3C4CC[C@H](O)C4(C)CCC3c2cc1
   InChI2: InChI=1S/C19H26O2/c1-19-10-9-15-14-6-4-13(21-2)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-18,20H,3,5,7-10H2,1-2H3/t15?,16?,17?,18-,19?/m0/s1
-Warning: CSmiles are different:
-  COc1cc2CCC3C4CC[C@H](O)C4(C)CCC3c2cc1
-  COc1cc2CCC3C4CC[C@H](O)C4(C)CCC3c2cc1 |w:7,8,13,17,a:11|
-
   InChI key: ULAADVBNYHGIBP-NNGLDNROSA-N
 4414:
   Smiles1: S(C1C=CC(C)=CC=1)(NC(NC1CCCCCCC1)=O)(=O)=O
@@ -41432,12 +41148,8 @@ Warning: CSmiles are different:
   CSmiles1: CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C1)CCC1C2CC[C@]2(C)[C@H]([C@@H](O)C[C@@]21O)C1COC(=O)C=1
   InChI1: InChI=1S/C25H36O6/c1-14(26)31-17-6-8-23(2)16(11-17)4-5-19-18(23)7-9-24(3)22(15-10-21(28)30-13-15)20(27)12-25(19,24)29/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18?,19?,20+,22+,23+,24-,25+/m1/s1
   Smiles2: CC(O[C@]1([H])C[C@@]2([C@@](C3(C([C@]4(O)[C@@]([C@]([H])([C@](O)([H])C4)C4COC(=O)C=4)(CC3)C)([H])CC2)[H])(CC1)C)[H])=O |a:3,6,7,10,12,13,15,w:8,9|
-  CSmiles2: CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C1)CCC1C2CC[C@]2(C)[C@H]([C@@H](O)C[C@@]21O)C1COC(=O)C=1 |a:4,7,9,17,19,20,23,w:13,14|
+  CSmiles2: CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C1)CCC1C2CC[C@]2(C)[C@H]([C@@H](O)C[C@@]21O)C1COC(=O)C=1
   InChI2: InChI=1S/C25H36O6/c1-14(26)31-17-6-8-23(2)16(11-17)4-5-19-18(23)7-9-24(3)22(15-10-21(28)30-13-15)20(27)12-25(19,24)29/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18?,19?,20+,22+,23+,24-,25+/m1/s1
-Warning: CSmiles are different:
-  CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C1)CCC1C2CC[C@]2(C)[C@H]([C@@H](O)C[C@@]21O)C1COC(=O)C=1
-  CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C1)CCC1C2CC[C@]2(C)[C@H]([C@@H](O)C[C@@]21O)C1COC(=O)C=1 |a:4,7,9,17,19,20,23,w:13,14|
-
   InChI key: IBVUJOOHHPQIOV-KMESBTIVSA-N
 4426:
   Smiles1: ClC1C=CC2=C(C(C3C=CC=CC=3)=NCC(N2CCN2CCOCC2)=O)C=1
@@ -41481,11 +41193,11 @@ Warning: CSmiles are different:
   CSmiles1: C[Sn](C)(C)Cl
   InChI1: InChI=1S/3CH3.ClH.Sn/h3*1H3;1H;/q;;;;+1/p-1
   Smiles2: [CH3].[CH3].[CH3].[Cl-].[Sn+] |^1:0,1,2,4|
-  CSmiles2: [CH3].[CH3].[CH3].[Cl-].[Sn+] |^1:0,1,2,4|
+  CSmiles2: [CH3].[CH3].[CH3].[Cl-].[Sn+]
   InChI2: InChI=1S/3CH3.ClH.Sn/h3*1H3;1H;/q;;;;+1/p-1
 Warning: CSmiles are different:
   C[Sn](C)(C)Cl
-  [CH3].[CH3].[CH3].[Cl-].[Sn+] |^1:0,1,2,4|
+  [CH3].[CH3].[CH3].[Cl-].[Sn+]
 
   InChI key: KWTSZCJMWHGPOS-UHFFFAOYSA-M
   Warning: Proton(s) added/removed
@@ -41494,11 +41206,11 @@ Warning: CSmiles are different:
   CSmiles1: CC[Pb](Cl)(CC)CC
   InChI1: InChI=1S/3C2H5.ClH.Pb/c3*1-2;;/h3*1H2,2H3;1H;/q;;;;+1/p-1
   Smiles2: [CH2]C.[CH2]C.[CH2]C.[Cl-].[Pb+] |^1:0,2,4,7|
-  CSmiles2: [Cl-].[Pb+].C[CH2].C[CH2].C[CH2] |^1:1,3,5,7|
+  CSmiles2: [Cl-].[Pb+].C[CH2].C[CH2].C[CH2]
   InChI2: InChI=1S/3C2H5.ClH.Pb/c3*1-2;;/h3*1H2,2H3;1H;/q;;;;+1/p-1
 Warning: CSmiles are different:
   CC[Pb](Cl)(CC)CC
-  [Cl-].[Pb+].C[CH2].C[CH2].C[CH2] |^1:1,3,5,7|
+  [Cl-].[Pb+].C[CH2].C[CH2].C[CH2]
 
   InChI key: UQWYUMLFPUILRT-UHFFFAOYSA-M
   Warning: Proton(s) added/removed
@@ -41507,11 +41219,11 @@ Warning: CSmiles are different:
   CSmiles1: CC(O)=O.CC(O)=O.CCCC[Sn]CCCC
   InChI1: InChI=1S/2C4H9.2C2H4O2.Sn/c2*1-3-4-2;2*1-2(3)4;/h2*1,3-4H2,2H3;2*1H3,(H,3,4);
   Smiles2: [CH2]CCC.[CH2]CCC.CC(O)=O.CC(O)=O.[Sn] |^1:0,4,^3:16|
-  CSmiles2: [Sn].CC(O)=O.CC(O)=O.CCC[CH2].CCC[CH2] |^3:0,^1:12,16|
+  CSmiles2: [Sn].CC(O)=O.CC(O)=O.CCC[CH2].CCC[CH2]
   InChI2: InChI=1S/2C4H9.2C2H4O2.Sn/c2*1-3-4-2;2*1-2(3)4;/h2*1,3-4H2,2H3;2*1H3,(H,3,4);
 Warning: CSmiles are different:
   CC(O)=O.CC(O)=O.CCCC[Sn]CCCC
-  [Sn].CC(O)=O.CC(O)=O.CCC[CH2].CCC[CH2] |^3:0,^1:12,16|
+  [Sn].CC(O)=O.CC(O)=O.CCC[CH2].CCC[CH2]
 
   InChI key: LDZDQDDROJXUBO-UHFFFAOYSA-N
 4433:
@@ -41622,11 +41334,11 @@ Warning: CSmiles are different:
   CSmiles1: CC(C)[Hg]C(C)C
   InChI1: InChI=1S/2C3H7.Hg/c2*1-3-2;/h2*3H,1-2H3;
   Smiles2: C[CH]C.C[CH]C.[Hg] |^1:1,4|
-  CSmiles2: [Hg].C[CH]C.C[CH]C |^1:2,5|
+  CSmiles2: [Hg].C[CH]C.C[CH]C
   InChI2: InChI=1S/2C3H7.Hg/c2*1-3-2;/h2*3H,1-2H3;
 Warning: CSmiles are different:
   CC(C)[Hg]C(C)C
-  [Hg].C[CH]C.C[CH]C |^1:2,5|
+  [Hg].C[CH]C.C[CH]C
 
   InChI key: UVUGOJQWNVFTRT-UHFFFAOYSA-N
 4446:
@@ -41983,24 +41695,16 @@ Warning: CSmiles are different:
   CSmiles1: C[C@]12CCC3C(CC[C@@H]4CC(=O)CC[C@@]43C)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1
   InChI1: InChI=1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15,17-19,26H,3-10,12-13H2,1-2H3/t15-,17-,18?,19?,21+,22-,23+/m1/s1
   Smiles2: C[C@@]12C3(C([C@]4(O)[C@@]([C@@]([H])(C5COC(=O)C=5)CC4)(CC3)C)([H])CC[C@]1([H])CC(=O)CC2)[H] |a:1,4,6,7,23,w:2,3|
-  CSmiles2: C[C@]12CCC3C(CC[C@@H]4CC(=O)CC[C@@]43C)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1 |a:1,8,14,16,20,w:4,5|
+  CSmiles2: C[C@]12CCC3C(CC[C@@H]4CC(=O)CC[C@@]43C)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1
   InChI2: InChI=1S/C23H32O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15,17-19,26H,3-10,12-13H2,1-2H3/t15-,17-,18?,19?,21+,22-,23+/m1/s1
-Warning: CSmiles are different:
-  C[C@]12CCC3C(CC[C@@H]4CC(=O)CC[C@@]43C)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1
-  C[C@]12CCC3C(CC[C@@H]4CC(=O)CC[C@@]43C)[C@@]1(O)CC[C@@H]2C1COC(=O)C=1 |a:1,8,14,16,20,w:4,5|
-
   InChI key: REJBTXQSIQFRRE-AVYQLUFWSA-N
 4486:
   Smiles1: O1[C@@H]2[C@@H]([C@H](C3=COC(=O)C=C3)[C@@]3(C)CCC4[C@@]5(C)CC[C@@H](C[C@@]5(O)CCC4[C@@]123)O)OC(C)=O
   CSmiles1: CC(=O)O[C@@H]1[C@H](C2C=CC(=O)OC=2)[C@@]2(C)CCC3C(CC[C@]4(O)C[C@@H](O)CC[C@@]43C)[C@@]32O[C@@H]31
   InChI1: InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17?,18?,20-,21+,22+,23+,24+,25-,26+/m0/s1
   Smiles2: CC(O[C@]1([C@]2(O[C@]32[C@@]([C@@]1([H])C1=COC(=O)C=C1)(CCC1([C@@]2([C@@](O)(C[C@](O)([H])CC2)CCC13[H])C)[H])C)[H])[H])=O |a:3,4,6,7,8,20,21,24,w:19,31|
-  CSmiles2: CC(=O)O[C@@H]1[C@H](C2C=CC(=O)OC=2)[C@@]2(C)CCC3C(CC[C@]4(O)C[C@@H](O)CC[C@@]43C)[C@@]32O[C@@H]31 |a:4,5,13,21,24,28,30,32,w:17,18|
+  CSmiles2: CC(=O)O[C@@H]1[C@H](C2C=CC(=O)OC=2)[C@@]2(C)CCC3C(CC[C@]4(O)C[C@@H](O)CC[C@@]43C)[C@@]32O[C@@H]31
   InChI2: InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17?,18?,20-,21+,22+,23+,24+,25-,26+/m0/s1
-Warning: CSmiles are different:
-  CC(=O)O[C@@H]1[C@H](C2C=CC(=O)OC=2)[C@@]2(C)CCC3C(CC[C@]4(O)C[C@@H](O)CC[C@@]43C)[C@@]32O[C@@H]31
-  CC(=O)O[C@@H]1[C@H](C2C=CC(=O)OC=2)[C@@]2(C)CCC3C(CC[C@]4(O)C[C@@H](O)CC[C@@]43C)[C@@]32O[C@@H]31 |a:4,5,13,21,24,28,30,32,w:17,18|
-
   InChI key: KBKUJJFDSHBPPA-JTZFMNKUSA-N
 4487:
   Smiles1: S(CC(=O)O)P(OC)(OC)=S
@@ -42084,11 +41788,11 @@ Warning: CSmiles are different:
   CSmiles1: CCCC[Sn](Cl)(Cl)Cl
   InChI1: InChI=1S/C4H9.3ClH.Sn/c1-3-4-2;;;;/h1,3-4H2,2H3;3*1H;/q;;;;+3/p-3
   Smiles2: [CH2]CCC.[Cl-].[Cl-].[Cl-].[Sn+3] |^1:0,7|
-  CSmiles2: [Cl-].[Cl-].[Cl-].[Sn+3].CCC[CH2] |^1:3,7|
+  CSmiles2: [Cl-].[Cl-].[Cl-].[Sn+3].CCC[CH2]
   InChI2: InChI=1S/C4H9.3ClH.Sn/c1-3-4-2;;;;/h1,3-4H2,2H3;3*1H;/q;;;;+3/p-3
 Warning: CSmiles are different:
   CCCC[Sn](Cl)(Cl)Cl
-  [Cl-].[Cl-].[Cl-].[Sn+3].CCC[CH2] |^1:3,7|
+  [Cl-].[Cl-].[Cl-].[Sn+3].CCC[CH2]
 
   InChI key: YMLFYGFCXGNERH-UHFFFAOYSA-K
   Warning: Proton(s) added/removed
@@ -42293,11 +41997,11 @@ Warning: CSmiles are different:
   CSmiles1: O.OC(=O)c1ccc([Hg])cc1
   InChI1: InChI=1S/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2
   Smiles2: C1=C[CH]C(C(O)=O)=CC=1.[Hg].O |^1:2|
-  CSmiles2: O.[Hg].OC(=O)C1=CC=C=C[CH]1 |^1:10|
+  CSmiles2: O.[Hg].OC(=O)C1=CC=C=C[CH]1
   InChI2: InChI=1S/C7H5O2.Hg.H2O/c8-7(9)6-4-2-1-3-5-6;;/h2-5H,(H,8,9);;1H2
 Warning: CSmiles are different:
   O.OC(=O)c1ccc([Hg])cc1
-  O.[Hg].OC(=O)C1=CC=C=C[CH]1 |^1:10|
+  O.[Hg].OC(=O)C1=CC=C=C[CH]1
 
   InChI key: NBCQBGBECVUZMK-UHFFFAOYSA-N
 4520:
@@ -42449,11 +42153,11 @@ Warning: CSmiles are different:
   CSmiles1: Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[Hg]c1ccccc1
   InChI1: InChI=1S/C6HCl5O.C6H5.Hg/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-4-6-5-3-1;/h12H;1-5H;
   Smiles2: C1(Cl)C(Cl)=C(Cl)C(O)=C(Cl)C=1Cl.C1C=C[C]=CC=1.[Hg] |^1:15|
-  CSmiles2: [Hg].Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.c1cccc[c]1 |^1:18|
+  CSmiles2: [Hg].Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.c1cccc[c]1
   InChI2: InChI=1S/C6HCl5O.C6H5.Hg/c7-1-2(8)4(10)6(12)5(11)3(1)9;1-2-4-6-5-3-1;/h12H;1-5H;
 Warning: CSmiles are different:
   Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.[Hg]c1ccccc1
-  [Hg].Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.c1cccc[c]1 |^1:18|
+  [Hg].Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.c1cccc[c]1
 
   InChI key: CHQQUQPTUDVREO-UHFFFAOYSA-N
 4537:
@@ -42620,12 +42324,8 @@ Warning: CSmiles are different:
   CSmiles1: CC(=O)O[C@H]1CCC2C3CCC4CC(=O)CC[C@]4(C)C3CC[C@]12C
   InChI1: InChI=1S/C21H32O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h14,16-19H,4-12H2,1-3H3/t14?,16?,17?,18?,19-,20-,21-/m0/s1
   Smiles2: CC(O[C@@]1([C@@]2(C([H])(C3(C([C@@]4(C([H])(CC(=O)CC4)CC3)C)([H])CC2)[H])CC1)C)[H])=O |a:3,4,9,w:5,7,8,10|
-  CSmiles2: CC(=O)O[C@H]1CCC2C3CCC4CC(=O)CC[C@]4(C)C3CC[C@]12C |a:4,17,22,w:7,8,11,19|
+  CSmiles2: CC(=O)O[C@H]1CCC2C3CCC4CC(=O)CC[C@]4(C)C3CC[C@]12C
   InChI2: InChI=1S/C21H32O3/c1-13(22)24-19-7-6-17-16-5-4-14-12-15(23)8-10-20(14,2)18(16)9-11-21(17,19)3/h14,16-19H,4-12H2,1-3H3/t14?,16?,17?,18?,19-,20-,21-/m0/s1
-Warning: CSmiles are different:
-  CC(=O)O[C@H]1CCC2C3CCC4CC(=O)CC[C@]4(C)C3CC[C@]12C
-  CC(=O)O[C@H]1CCC2C3CCC4CC(=O)CC[C@]4(C)C3CC[C@]12C |a:4,17,22,w:7,8,11,19|
-
   InChI key: ILCTUFVQFCIIDS-JHAKYPRYSA-N
 4554:
   Smiles1: C1(=CC=CC(C2C=CC=CC=2)=C1)C1=CC=CC(C2C=CC=CC=2)=C1
@@ -42649,12 +42349,8 @@ Warning: CSmiles are different:
   CSmiles1: CC12CCC3C(CCc4cc(ccc43)OC3CCCC3)C1C[C@@H](O)[C@@H]2O
   InChI1: InChI=1S/C23H32O3/c1-23-11-10-18-17-9-7-16(26-15-4-2-3-5-15)12-14(17)6-8-19(18)20(23)13-21(24)22(23)25/h7,9,12,15,18-22,24-25H,2-6,8,10-11,13H2,1H3/t18?,19?,20?,21-,22+,23?/m1/s1
   Smiles2: CC12[C@](O)([H])[C@@](O)([H])CC1([H])C1([H])C([H])(C3C(=CC(OC4CCCC4)=CC=3)CC1)CC2 |w:1,9,11,13,a:2,5|
-  CSmiles2: CC12CCC3C(CCc4cc(ccc43)OC3CCCC3)C1C[C@@H](O)[C@@H]2O |w:1,4,5,20,a:22,24|
+  CSmiles2: CC12CCC3C(CCc4cc(ccc43)OC3CCCC3)C1C[C@@H](O)[C@@H]2O
   InChI2: InChI=1S/C23H32O3/c1-23-11-10-18-17-9-7-16(26-15-4-2-3-5-15)12-14(17)6-8-19(18)20(23)13-21(24)22(23)25/h7,9,12,15,18-22,24-25H,2-6,8,10-11,13H2,1H3/t18?,19?,20?,21-,22+,23?/m1/s1
-Warning: CSmiles are different:
-  CC12CCC3C(CCc4cc(ccc43)OC3CCCC3)C1C[C@@H](O)[C@@H]2O
-  CC12CCC3C(CCc4cc(ccc43)OC3CCCC3)C1C[C@@H](O)[C@@H]2O |w:1,4,5,20,a:22,24|
-
   InChI key: ODYKCPYPRCJXLY-XAIXDWMTSA-N
 4557:
   Smiles1: ClC1C=CC2=C(C(C3=CC=CC=C3F)=NCC(N2CCN(CC)CC)=O)C=1.Cl.Cl
@@ -42690,24 +42386,16 @@ Warning: CSmiles are different:
   CSmiles1: Cc1ccc(cc1)S(=O)(=O)O[C@@H]1CC2=CCC3C4CC[C@H](C(C)CCCC(C)C)C4(C)CCC3C2C(C)C1
   InChI1: InChI=1S/C34H52O3S/c1-22(2)8-7-9-24(4)31-16-17-32-29-15-12-26-21-27(37-38(35,36)28-13-10-23(3)11-14-28)20-25(5)33(26)30(29)18-19-34(31,32)6/h10-14,22,24-25,27,29-33H,7-9,15-21H2,1-6H3/t24?,25?,27-,29?,30?,31+,32?,33?,34?/m0/s1
   Smiles2: CC(CCCC([C@@]1(C2(C([H])(C3(C(C4([H])C(C[C@](OS(=O)(=O)C5C=CC(=CC=5)C)([H])CC4([H])C)=CC3)([H])CC2)[H])CC1)C)[H])([H])C)C |w:5,7,8,10,11,12,30,a:6,16|
-  CSmiles2: Cc1ccc(cc1)S(=O)(=O)O[C@@H]1CC2=CCC3C4CC[C@H](C(C)CCCC(C)C)C4(C)CCC3C2C(C)C1 |a:11,20,w:16,17,21,29,33,34,35|
+  CSmiles2: Cc1ccc(cc1)S(=O)(=O)O[C@@H]1CC2=CCC3C4CC[C@H](C(C)CCCC(C)C)C4(C)CCC3C2C(C)C1
   InChI2: InChI=1S/C34H52O3S/c1-22(2)8-7-9-24(4)31-16-17-32-29-15-12-26-21-27(37-38(35,36)28-13-10-23(3)11-14-28)20-25(5)33(26)30(29)18-19-34(31,32)6/h10-14,22,24-25,27,29-33H,7-9,15-21H2,1-6H3/t24?,25?,27-,29?,30?,31+,32?,33?,34?/m0/s1
-Warning: CSmiles are different:
-  Cc1ccc(cc1)S(=O)(=O)O[C@@H]1CC2=CCC3C4CC[C@H](C(C)CCCC(C)C)C4(C)CCC3C2C(C)C1
-  Cc1ccc(cc1)S(=O)(=O)O[C@@H]1CC2=CCC3C4CC[C@H](C(C)CCCC(C)C)C4(C)CCC3C2C(C)C1 |a:11,20,w:16,17,21,29,33,34,35|
-
   InChI key: IPUGVCLRKFAZKZ-OCZIXGCJSA-N
 4561:
   Smiles1: O[C@]12CCC(C3COC(=O)C3)[C@@]1(C)CC(O)C1[C@@]3(CO)[C@H](O)C[C@H](O[C@@H]4C(O)C(O)[C@@H](O)C(C)O4)C[C@]3(CCC21)O
   CSmiles1: C[C@]12CC(O)C3C(CC[C@]4(O)C[C@H](C[C@@H](O)[C@@]43CO)O[C@H]3OC(C)[C@H](O)C(O)C3O)[C@@]1(O)CCC2C1COC(=O)C1
   InChI1: InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13?,14?,15-,16?,17?,18?,19+,21?,22-,23?,24?,25+,26+,27-,28+,29-/m0/s1
   Smiles2: CC1(O[C@@](O[C@]2([H])C[C@]3(O)[C@@](C4([H])C(O)([H])C[C@]5([C@@](O)(C4([H])CC3)CCC5([H])C3([H])COC(=O)C3)C)([C@@](O)([H])C2)CO)([H])C(O)([H])C(O)([H])[C@]1(O)[H])[H] |w:1,11,13,20,26,28,43,46,a:3,5,8,10,17,18,36,49|
-  CSmiles2: C[C@]12CC(O)C3C(CC[C@]4(O)C[C@H](C[C@@H](O)[C@@]43CO)O[C@H]3OC(C)[C@H](O)C(O)C3O)[C@@]1(O)CCC2C1COC(=O)C1 |a:1,9,12,14,16,20,24,30,w:3,5,6,22,26,28,34,35|
+  CSmiles2: C[C@]12CC(O)C3C(CC[C@]4(O)C[C@H](C[C@@H](O)[C@@]43CO)O[C@H]3OC(C)[C@H](O)C(O)C3O)[C@@]1(O)CCC2C1COC(=O)C1
   InChI2: InChI=1S/C29H46O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h13-19,21-25,30-32,34-38H,3-12H2,1-2H3/t13?,14?,15-,16?,17?,18?,19+,21?,22-,23?,24?,25+,26+,27-,28+,29-/m0/s1
-Warning: CSmiles are different:
-  C[C@]12CC(O)C3C(CC[C@]4(O)C[C@H](C[C@@H](O)[C@@]43CO)O[C@H]3OC(C)[C@H](O)C(O)C3O)[C@@]1(O)CCC2C1COC(=O)C1
-  C[C@]12CC(O)C3C(CC[C@]4(O)C[C@H](C[C@@H](O)[C@@]43CO)O[C@H]3OC(C)[C@H](O)C(O)C3O)[C@@]1(O)CCC2C1COC(=O)C1 |a:1,9,12,14,16,20,24,30,w:3,5,6,22,26,28,34,35|
-
   InChI key: ZTFGOPUOTATSAL-CRKFRBKKSA-N
 4562:
   Smiles1: ClC(C(Cl)Cl)(SCl)Cl
@@ -43464,12 +43152,8 @@ Warning: CSmiles are different:
   CSmiles1: CC(=O)O[C@H]1CC[C@H]2C3CC[C@H]4CC(=O)C(C)=CC4(C)[C@H]3CCC12C
   InChI1: InChI=1S/C22H32O3/c1-13-12-22(4)15(11-19(13)24)5-6-16-17-7-8-20(25-14(2)23)21(17,3)10-9-18(16)22/h12,15-18,20H,5-11H2,1-4H3/t15-,16?,17-,18-,20-,21?,22?/m0/s1
   Smiles2: CC1C(=O)C[C@]2(C([C@]3([H])C([C@]4(C([C@](OC(=O)C)([H])CC4)(CC3)C)[H])([H])CC2)(C=1)C)[H] |a:5,7,10,12,w:6,9,11|
-  CSmiles2: CC(=O)O[C@H]1CC[C@H]2C3CC[C@H]4CC(=O)C(C)=CC4(C)[C@H]3CCC12C |a:4,7,11,20,w:8,18,23|
+  CSmiles2: CC(=O)O[C@H]1CC[C@H]2C3CC[C@H]4CC(=O)C(C)=CC4(C)[C@H]3CCC12C
   InChI2: InChI=1S/C22H32O3/c1-13-12-22(4)15(11-19(13)24)5-6-16-17-7-8-20(25-14(2)23)21(17,3)10-9-18(16)22/h12,15-18,20H,5-11H2,1-4H3/t15-,16?,17-,18-,20-,21?,22?/m0/s1
-Warning: CSmiles are different:
-  CC(=O)O[C@H]1CC[C@H]2C3CC[C@H]4CC(=O)C(C)=CC4(C)[C@H]3CCC12C
-  CC(=O)O[C@H]1CC[C@H]2C3CC[C@H]4CC(=O)C(C)=CC4(C)[C@H]3CCC12C |a:4,7,11,20,w:8,18,23|
-
   InChI key: FYTLCZSXKONUTF-CSHIUTBKSA-N
 4643:
   Smiles1: C1(C)(C)CCC2C=CC3C4C=CC5=C(C)C=CC=C5C=4C=CC=3C=2C1
@@ -43484,12 +43168,8 @@ Warning: CSmiles are different:
   CSmiles1: C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C)[C@@]1(O)CCC2C1COC(=O)C=1
   InChI1: InChI=1S/C23H30O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11-12,17-19,26H,3-10,13H2,1-2H3/t17?,18?,19?,21-,22+,23-/m0/s1
   Smiles2: C[C@@]12C3(C([C@]4(O)[C@@](C([H])(C5COC(=O)C=5)CC4)(CC3)C)([H])CCC1=CC(=O)CC2)[H] |a:1,4,6,w:2,3,7|
-  CSmiles2: C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C)[C@@]1(O)CCC2C1COC(=O)C=1 |a:1,14,16,w:4,5,20|
+  CSmiles2: C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C)[C@@]1(O)CCC2C1COC(=O)C=1
   InChI2: InChI=1S/C23H30O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11-12,17-19,26H,3-10,13H2,1-2H3/t17?,18?,19?,21-,22+,23-/m0/s1
-Warning: CSmiles are different:
-  C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C)[C@@]1(O)CCC2C1COC(=O)C=1
-  C[C@]12CCC3C(CCC4=CC(=O)CC[C@@]43C)[C@@]1(O)CCC2C1COC(=O)C=1 |a:1,14,16,w:4,5,20|
-
   InChI key: PDHLJIBDBNGBOL-HOCRBLMTSA-N
 4645:
   Smiles1: ClC1C=CC2=C(C(C3C=CC=CC=3)=NCC(N2CCCN(CC)CC)=O)C=1.Cl.Cl
@@ -43504,36 +43184,24 @@ Warning: CSmiles are different:
   CSmiles1: CN(C)CCCN(C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CCC4(C)[C@H]3CCC12C
   InChI1: InChI=1S/C25H44N2O/c1-24-13-11-19(28)17-18(24)7-8-20-21-9-10-23(25(21,2)14-12-22(20)24)27(5)16-6-15-26(3)4/h7,19-23,28H,6,8-17H2,1-5H3/t19-,20?,21-,22-,23-,24?,25?/m0/s1
   Smiles2: CC12[C@]3([H])C([C@]4(C([C@](N(CCCN(C)C)C)([H])CC4)(CC3)C)[H])([H])CC=C1C[C@](O)([H])CC2 |w:1,4,6,a:2,5,7,28|
-  CSmiles2: CN(C)CCCN(C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CCC4(C)[C@H]3CCC12C |a:8,11,17,23,w:12,21,26|
+  CSmiles2: CN(C)CCCN(C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CCC4(C)[C@H]3CCC12C
   InChI2: InChI=1S/C25H44N2O/c1-24-13-11-19(28)17-18(24)7-8-20-21-9-10-23(25(21,2)14-12-22(20)24)27(5)16-6-15-26(3)4/h7,19-23,28H,6,8-17H2,1-5H3/t19-,20?,21-,22-,23-,24?,25?/m0/s1
-Warning: CSmiles are different:
-  CN(C)CCCN(C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CCC4(C)[C@H]3CCC12C
-  CN(C)CCCN(C)[C@H]1CC[C@H]2C3CC=C4C[C@@H](O)CCC4(C)[C@H]3CCC12C |a:8,11,17,23,w:12,21,26|
-
   InChI key: FMTFZYKYVZBISL-CJQCVPOZSA-N
 4647:
   Smiles1: O[C@]12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)CCC1[C@@]3(C)CC[C@H](OC=O)C[C@H]3CCC21
   CSmiles1: C[C@]12CC[C@@H](C[C@H]1CCC1C2CC[C@]2(C)[C@H](CC[C@@]21O)C1COC(=O)C=1)OC=O
   InChI1: InChI=1S/C24H34O5/c1-22-8-5-17(29-14-25)12-16(22)3-4-20-19(22)6-9-23(2)18(7-10-24(20,23)27)15-11-21(26)28-13-15/h11,14,16-20,27H,3-10,12-13H2,1-2H3/t16-,17+,18-,19?,20?,22+,23-,24+/m1/s1
   Smiles2: C[C@@]12C3(C([C@]4(O)[C@@]([C@@]([H])(C5COC(=O)C=5)CC4)(CC3)C)([H])CC[C@]1([H])C[C@](OC=O)([H])CC2)[H] |a:1,4,6,7,23,26,w:2,3|
-  CSmiles2: C[C@]12CC[C@@H](C[C@H]1CCC1C2CC[C@]2(C)[C@H](CC[C@@]21O)C1COC(=O)C=1)OC=O |a:1,4,6,13,15,18,w:9,10|
+  CSmiles2: C[C@]12CC[C@@H](C[C@H]1CCC1C2CC[C@]2(C)[C@H](CC[C@@]21O)C1COC(=O)C=1)OC=O
   InChI2: InChI=1S/C24H34O5/c1-22-8-5-17(29-14-25)12-16(22)3-4-20-19(22)6-9-23(2)18(7-10-24(20,23)27)15-11-21(26)28-13-15/h11,14,16-20,27H,3-10,12-13H2,1-2H3/t16-,17+,18-,19?,20?,22+,23-,24+/m1/s1
-Warning: CSmiles are different:
-  C[C@]12CC[C@@H](C[C@H]1CCC1C2CC[C@]2(C)[C@H](CC[C@@]21O)C1COC(=O)C=1)OC=O
-  C[C@]12CC[C@@H](C[C@H]1CCC1C2CC[C@]2(C)[C@H](CC[C@@]21O)C1COC(=O)C=1)OC=O |a:1,4,6,13,15,18,w:9,10|
-
   InChI key: CYFZCSUWVQGZIF-ZXRSHIDQSA-N
 4648:
   Smiles1: O(C(CCCCC)=O)[C@@H]1CC2C3CCC4=CC(CCC4C3CCC2(C)C1C(C)=O)=O
   CSmiles1: CC(=O)C1[C@@H](CC2C3CCC4=CC(=O)CCC4C3CCC21C)OC(=O)CCCCC
   InChI1: InChI=1S/C26H38O4/c1-4-5-6-7-24(29)30-23-15-22-21-10-8-17-14-18(28)9-11-19(17)20(21)12-13-26(22,3)25(23)16(2)27/h14,19-23,25H,4-13,15H2,1-3H3/t19?,20?,21?,22?,23-,25?,26?/m1/s1
   Smiles2: CCCCCC(O[C@]1(C(C2(C([H])(C3([H])C([H])(C4([H])C(=CC(=O)CC4)CC3)CC2)C1)C)([H])C(=O)C)[H])=O |a:7,w:8,9,10,12,14,16|
-  CSmiles2: CC(=O)C1[C@@H](CC2C3CCC4=CC(=O)CCC4C3CCC21C)OC(=O)CCCCC |w:3,6,7,16,17,20,a:4|
+  CSmiles2: CC(=O)C1[C@@H](CC2C3CCC4=CC(=O)CCC4C3CCC21C)OC(=O)CCCCC
   InChI2: InChI=1S/C26H38O4/c1-4-5-6-7-24(29)30-23-15-22-21-10-8-17-14-18(28)9-11-19(17)20(21)12-13-26(22,3)25(23)16(2)27/h14,19-23,25H,4-13,15H2,1-3H3/t19?,20?,21?,22?,23-,25?,26?/m1/s1
-Warning: CSmiles are different:
-  CC(=O)C1[C@@H](CC2C3CCC4=CC(=O)CCC4C3CCC21C)OC(=O)CCCCC
-  CC(=O)C1[C@@H](CC2C3CCC4=CC(=O)CCC4C3CCC21C)OC(=O)CCCCC |w:3,6,7,16,17,20,a:4|
-
   InChI key: GOPLEMXUCCFJSI-NQALEYSWSA-N
 4649:
   Smiles1: O(C(CCC1C=CC=CC=1)=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(CC[C@]4(C)[C@H]3CC[C@]12C)=O
@@ -43548,12 +43216,8 @@ Warning: CSmiles are different:
   CSmiles1: C[C@]12CC[C@@H](C[C@H]1CCC1C2C[C@@H](OC=O)[C@]2(C)[C@H](CC[C@@]21O)C1COC(=O)C=1)OC=O
   InChI1: InChI=1S/C25H34O7/c1-23-7-5-17(31-13-26)10-16(23)3-4-19-20(23)11-21(32-14-27)24(2)18(6-8-25(19,24)29)15-9-22(28)30-12-15/h9,13-14,16-21,29H,3-8,10-12H2,1-2H3/t16-,17+,18-,19?,20?,21-,23+,24+,25+/m1/s1
   Smiles2: C[C@@]12C3([H])C([C@]4(O)[C@]([C@@](OC=O)([H])C3)([C@@]([H])(C3COC(=O)C=3)CC4)C)([H])CC[C@]1([H])C[C@](OC=O)([H])CC2 |a:1,5,7,8,14,28,31,w:2,4|
-  CSmiles2: C[C@]12CC[C@@H](C[C@H]1CCC1C2C[C@@H](OC=O)[C@]2(C)[C@H](CC[C@@]21O)C1COC(=O)C=1)OC=O |a:1,4,6,12,16,18,21,w:9,10|
+  CSmiles2: C[C@]12CC[C@@H](C[C@H]1CCC1C2C[C@@H](OC=O)[C@]2(C)[C@H](CC[C@@]21O)C1COC(=O)C=1)OC=O
   InChI2: InChI=1S/C25H34O7/c1-23-7-5-17(31-13-26)10-16(23)3-4-19-20(23)11-21(32-14-27)24(2)18(6-8-25(19,24)29)15-9-22(28)30-12-15/h9,13-14,16-21,29H,3-8,10-12H2,1-2H3/t16-,17+,18-,19?,20?,21-,23+,24+,25+/m1/s1
-Warning: CSmiles are different:
-  C[C@]12CC[C@@H](C[C@H]1CCC1C2C[C@@H](OC=O)[C@]2(C)[C@H](CC[C@@]21O)C1COC(=O)C=1)OC=O
-  C[C@]12CC[C@@H](C[C@H]1CCC1C2C[C@@H](OC=O)[C@]2(C)[C@H](CC[C@@]21O)C1COC(=O)C=1)OC=O |a:1,4,6,12,16,18,21,w:9,10|
-
   InChI key: UCVINUPNPDPTFO-KDLVOSJUSA-N
 4651:
   Smiles1: O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1C1C(O)=C(O)C2C(C3=CC(O)=C(C(=O)O)C(C)=C3C(=O)C=2C=1O)=O
@@ -43576,11 +43240,11 @@ Warning: CSmiles are different:
   CSmiles1: Cc1ccc([Hg])cc1.CC(O)=O
   InChI1: InChI=1S/C7H7.C2H4O2.Hg/c1-7-5-3-2-4-6-7;1-2(3)4;/h3-6H,1H3;1H3,(H,3,4);
   Smiles2: CC1[CH]C=C=CC=1.CC(O)=O.[Hg] |^1:2|
-  CSmiles2: [Hg].CC1=CC=C=C[CH]1.CC(O)=O |^1:7|
+  CSmiles2: [Hg].CC1=CC=C=C[CH]1.CC(O)=O
   InChI2: InChI=1S/C7H7.C2H4O2.Hg/c1-7-5-3-2-4-6-7;1-2(3)4;/h3-6H,1H3;1H3,(H,3,4);
 Warning: CSmiles are different:
   Cc1ccc([Hg])cc1.CC(O)=O
-  [Hg].CC1=CC=C=C[CH]1.CC(O)=O |^1:7|
+  [Hg].CC1=CC=C=C[CH]1.CC(O)=O
 
   InChI key: NUZOJLLCAQETPM-UHFFFAOYSA-N
 4654:
@@ -43625,11 +43289,11 @@ Warning: CSmiles are different:
   CSmiles1: [Be]=O
   InChI1: InChI=1S/Be.O
   Smiles2: [Be].[O] |^3:1|
-  CSmiles2: [Be].[O] |^3:1|
+  CSmiles2: [Be].[O]
   InChI2: InChI=1S/Be.O
 Warning: CSmiles are different:
   [Be]=O
-  [Be].[O] |^3:1|
+  [Be].[O]
 
   InChI key: LTPBRCUWZOMYOC-UHFFFAOYSA-N
 4659:
@@ -43637,11 +43301,11 @@ Warning: CSmiles are different:
   CSmiles1: O=[Ca]
   InChI1: InChI=1S/Ca.O
   Smiles2: [Ca].[O] |^3:1|
-  CSmiles2: [O].[Ca] |^3:0|
+  CSmiles2: [O].[Ca]
   InChI2: InChI=1S/Ca.O
 Warning: CSmiles are different:
   O=[Ca]
-  [O].[Ca] |^3:0|
+  [O].[Ca]
 
   InChI key: ODINCKMPIJJUCX-UHFFFAOYSA-N
 4660:
@@ -43649,11 +43313,11 @@ Warning: CSmiles are different:
   CSmiles1: O=[Cd]
   InChI1: InChI=1S/Cd.O
   Smiles2: [Cd].[O] |^3:1|
-  CSmiles2: [O].[Cd] |^3:0|
+  CSmiles2: [O].[Cd]
   InChI2: InChI=1S/Cd.O
 Warning: CSmiles are different:
   O=[Cd]
-  [O].[Cd] |^3:0|
+  [O].[Cd]
 
   InChI key: CXKCTMHTOKXKQT-UHFFFAOYSA-N
 4661:
@@ -43669,11 +43333,11 @@ Warning: CSmiles are different:
   CSmiles1: S=[Fe]=S
   InChI1: InChI=1S/Fe.2S
   Smiles2: [Fe].[S].[S] |^3:1,2|
-  CSmiles2: [S].[S].[Fe] |^3:0,1|
+  CSmiles2: [S].[S].[Fe]
   InChI2: InChI=1S/Fe.2S
 Warning: CSmiles are different:
   S=[Fe]=S
-  [S].[S].[Fe] |^3:0,1|
+  [S].[S].[Fe]
 
   InChI key: NFMAZVUSKIJEIH-UHFFFAOYSA-N
 4663:
@@ -43681,11 +43345,11 @@ Warning: CSmiles are different:
   CSmiles1: O=[Mg]
   InChI1: InChI=1S/Mg.O
   Smiles2: [Mg].[O] |^3:1|
-  CSmiles2: [O].[Mg] |^3:0|
+  CSmiles2: [O].[Mg]
   InChI2: InChI=1S/Mg.O
 Warning: CSmiles are different:
   O=[Mg]
-  [O].[Mg] |^3:0|
+  [O].[Mg]
 
   InChI key: CPLXHLVBOLITMK-UHFFFAOYSA-N
 4664:
@@ -43693,11 +43357,11 @@ Warning: CSmiles are different:
   CSmiles1: [Fe]=[Se]
   InChI1: InChI=1S/Fe.Se
   Smiles2: [Fe].[Se] |^3:1|
-  CSmiles2: [Fe].[Se] |^3:1|
+  CSmiles2: [Fe].[Se]
   InChI2: InChI=1S/Fe.Se
 Warning: CSmiles are different:
   [Fe]=[Se]
-  [Fe].[Se] |^3:1|
+  [Fe].[Se]
 
   InChI key: WALCGGIJOOWJIN-UHFFFAOYSA-N
 4665:
@@ -43714,11 +43378,11 @@ Warning: CSmiles are different:
   CSmiles1: O=[Mn]=O
   InChI1: InChI=1S/Mn.2O
   Smiles2: [Mn].[O].[O] |^3:1,2|
-  CSmiles2: [O].[O].[Mn] |^3:0,1|
+  CSmiles2: [O].[O].[Mn]
   InChI2: InChI=1S/Mn.2O
 Warning: CSmiles are different:
   O=[Mn]=O
-  [O].[O].[Mn] |^3:0,1|
+  [O].[O].[Mn]
 
   InChI key: NUJOXMJBOLGQSY-UHFFFAOYSA-N
 4667:
@@ -43726,11 +43390,11 @@ Warning: CSmiles are different:
   CSmiles1: O=[Ni]
   InChI1: InChI=1S/Ni.O
   Smiles2: [Ni].[O] |^3:1|
-  CSmiles2: [O].[Ni] |^3:0|
+  CSmiles2: [O].[Ni]
   InChI2: InChI=1S/Ni.O
 Warning: CSmiles are different:
   O=[Ni]
-  [O].[Ni] |^3:0|
+  [O].[Ni]
 
   InChI key: GNRSAWUEBMWBQH-UHFFFAOYSA-N
 4668:
@@ -43755,11 +43419,11 @@ Warning: CSmiles are different:
   CSmiles1: [O-]S([O-])(=O)=O.O=[U+2]=O
   InChI1: InChI=1S/H2O4S.2O.U/c1-5(2,3)4;;;/h(H2,1,2,3,4);;;/q;;;+2/p-2
   Smiles2: [O-]S(=O)(=O)[O-].[O].[O].[U+2] |^3:5,6|
-  CSmiles2: [O].[O].[U+2].[O-]S([O-])(=O)=O |^3:0,1|
+  CSmiles2: [O].[O].[U+2].[O-]S([O-])(=O)=O
   InChI2: InChI=1S/H2O4S.2O.U/c1-5(2,3)4;;;/h(H2,1,2,3,4);;;/q;;;+2/p-2
 Warning: CSmiles are different:
   [O-]S([O-])(=O)=O.O=[U+2]=O
-  [O].[O].[U+2].[O-]S([O-])(=O)=O |^3:0,1|
+  [O].[O].[U+2].[O-]S([O-])(=O)=O
 
   InChI key: XEZIPWHQHLVFHG-UHFFFAOYSA-L
   Warning: Proton(s) added/removed
@@ -43777,11 +43441,11 @@ Warning: CSmiles are different:
   CSmiles1: S=[Zn]
   InChI1: InChI=1S/S.Zn
   Smiles2: [S].[Zn] |^3:0|
-  CSmiles2: [S].[Zn] |^3:0|
+  CSmiles2: [S].[Zn]
   InChI2: InChI=1S/S.Zn
 Warning: CSmiles are different:
   S=[Zn]
-  [S].[Zn] |^3:0|
+  [S].[Zn]
 
   InChI key: WGPCGCOKHWGKJJ-UHFFFAOYSA-N
 4673:
@@ -43789,11 +43453,11 @@ Warning: CSmiles are different:
   CSmiles1: [Mn].O[Mn]=O.O[Mn]=O
   InChI1: InChI=1S/3Mn.2H2O.2O/h;;;2*1H2;;/q;2*+1;;;;/p-2
   Smiles2: [Mn].[Mn+].[Mn+].[OH-].[OH-].[O].[O] |^3:5,6|
-  CSmiles2: [OH-].[OH-].[O].[O].[Mn].[Mn+].[Mn+] |^3:2,3|
+  CSmiles2: [OH-].[OH-].[O].[O].[Mn].[Mn+].[Mn+]
   InChI2: InChI=1S/3Mn.2H2O.2O/h;;;2*1H2;;/q;2*+1;;;;/p-2
 Warning: CSmiles are different:
   [Mn].O[Mn]=O.O[Mn]=O
-  [OH-].[OH-].[O].[O].[Mn].[Mn+].[Mn+] |^3:2,3|
+  [OH-].[OH-].[O].[O].[Mn].[Mn+].[Mn+]
 
   InChI key: AMWRITDGCCNYAT-UHFFFAOYSA-L
   Warning: Proton(s) added/removed
@@ -43802,11 +43466,11 @@ Warning: CSmiles are different:
   CSmiles1: O=[Cu]
   InChI1: InChI=1S/Cu.O
   Smiles2: [Cu].[O] |^3:1|
-  CSmiles2: [O].[Cu] |^3:0|
+  CSmiles2: [O].[Cu]
   InChI2: InChI=1S/Cu.O
 Warning: CSmiles are different:
   O=[Cu]
-  [O].[Cu] |^3:0|
+  [O].[Cu]
 
   InChI key: QPLDLSVMHZLSFG-UHFFFAOYSA-N
 4675:
@@ -43814,11 +43478,11 @@ Warning: CSmiles are different:
   CSmiles1: S=[Co]
   InChI1: InChI=1S/Co.S
   Smiles2: [Co].[S] |^3:1|
-  CSmiles2: [S].[Co] |^3:0|
+  CSmiles2: [S].[Co]
   InChI2: InChI=1S/Co.S
 Warning: CSmiles are different:
   S=[Co]
-  [S].[Co] |^3:0|
+  [S].[Co]
 
   InChI key: VRRFSFYSLSPWQY-UHFFFAOYSA-N
 4676:
@@ -43943,12 +43607,8 @@ Warning: CSmiles are different:
   CSmiles1: [K+].[K+].CC1(C)O[C@@]2([C@@H](C[C@H]3C4CCC5=CC(=O)C=CC5(C)[C@@]4(F)[C@@H](O)CC23C)O1)C(=O)COP([O-])([O-])=O
   InChI1: InChI=1S/C24H32FO9P.2K/c1-20(2)33-19-10-16-15-6-5-13-9-14(26)7-8-21(13,3)23(15,25)17(27)11-22(16,4)24(19,34-20)18(28)12-32-35(29,30)31;;/h7-9,15-17,19,27H,5-6,10-12H2,1-4H3,(H2,29,30,31);;/q;2*+1/p-2/t15?,16-,17-,19+,21?,22?,23-,24+;;/m0../s1
   Smiles2: CC1(O[C@]2(C3([C@]([H])(C4([C@@](F)(C5(C(=CC(=O)C=C5)CC4)C)[C@](O)([H])C3)[H])C[C@]2(O1)[H])C)C(=O)COP(=O)([O-])[O-])C.[K+].[K+] |a:3,5,8,20,26,w:4,7,10|
-  CSmiles2: [K+].[K+].CC1(C)O[C@@]2([C@@H](C[C@H]3C4CCC5=CC(=O)C=CC5(C)[C@@]4(F)[C@@H](O)CC23C)O1)C(=O)COP([O-])([O-])=O |a:6,7,9,21,23,w:10,19,26|
+  CSmiles2: [K+].[K+].CC1(C)O[C@@]2([C@@H](C[C@H]3C4CCC5=CC(=O)C=CC5(C)[C@@]4(F)[C@@H](O)CC23C)O1)C(=O)COP([O-])([O-])=O
   InChI2: InChI=1S/C24H32FO9P.2K/c1-20(2)33-19-10-16-15-6-5-13-9-14(26)7-8-21(13,3)23(15,25)17(27)11-22(16,4)24(19,34-20)18(28)12-32-35(29,30)31;;/h7-9,15-17,19,27H,5-6,10-12H2,1-4H3,(H2,29,30,31);;/q;2*+1/p-2/t15?,16-,17-,19+,21?,22?,23-,24+;;/m0../s1
-Warning: CSmiles are different:
-  [K+].[K+].CC1(C)O[C@@]2([C@@H](C[C@H]3C4CCC5=CC(=O)C=CC5(C)[C@@]4(F)[C@@H](O)CC23C)O1)C(=O)COP([O-])([O-])=O
-  [K+].[K+].CC1(C)O[C@@]2([C@@H](C[C@H]3C4CCC5=CC(=O)C=CC5(C)[C@@]4(F)[C@@H](O)CC23C)O1)C(=O)COP([O-])([O-])=O |a:6,7,9,21,23,w:10,19,26|
-
   InChI key: ADUXNTBVOJJWMK-OYTJPTCQSA-L
   Warning: Proton(s) added/removed
 4690:
@@ -44016,11 +43676,11 @@ Warning: CSmiles are different:
   CSmiles1: O=[Cr](=O)=O
   InChI1: InChI=1S/Cr.3O
   Smiles2: [Cr].[O].[O].[O] |^3:1,2,3|
-  CSmiles2: [O].[O].[O].[Cr] |^3:0,1,2|
+  CSmiles2: [O].[O].[O].[Cr]
   InChI2: InChI=1S/Cr.3O
 Warning: CSmiles are different:
   O=[Cr](=O)=O
-  [O].[O].[O].[Cr] |^3:0,1,2|
+  [O].[O].[O].[Cr]
 
   InChI key: WGLPBDUCMAPZCE-UHFFFAOYSA-N
 4698:
@@ -44044,12 +43704,8 @@ Warning: CSmiles are different:
   CSmiles1: CCCCCCCCCCCCCCCCCC(=O)OCC(O)[C@H]1OC[C@@H](O)[C@@H]1O
   InChI1: InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3/t20-,21?,23+,24-/m1/s1
   Smiles2: CCCCCCCCCCCCCCCCCC(OCC(O)([C@]1(OC[C@@](O)([C@@]1(O)[H])[H])[H])[H])=O |w:20,a:22,25,27|
-  CSmiles2: CCCCCCCCCCCCCCCCCC(=O)OCC(O)[C@H]1OC[C@@H](O)[C@@H]1O |w:21,a:23,26,28|
+  CSmiles2: CCCCCCCCCCCCCCCCCC(=O)OCC(O)[C@H]1OC[C@@H](O)[C@@H]1O
   InChI2: InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h20-21,23-26,28H,2-19H2,1H3/t20-,21?,23+,24-/m1/s1
-Warning: CSmiles are different:
-  CCCCCCCCCCCCCCCCCC(=O)OCC(O)[C@H]1OC[C@@H](O)[C@@H]1O
-  CCCCCCCCCCCCCCCCCC(=O)OCC(O)[C@H]1OC[C@@H](O)[C@@H]1O |w:21,a:23,26,28|
-
   InChI key: HVUMOYIDDBPOLL-IIZJTUPISA-N
 4701:
   Smiles1: N(C)(CCN(C)C)CCCCCCCCCCCC
@@ -44127,12 +43783,8 @@ Warning: CSmiles are different:
   CSmiles1: CC1OC(O[C@H]2C[C@](C)(O)[C@@H](c3cc4c(C(=O)c5c(c6O[C@@H]7O[C@@](C)([C@H](O)[C@H]([C@@H]7O)N(C)C)c6cc5O)C4=O)c(O)c32)C(=O)OC)C(OC)C(C)(OC)C1OC
   InChI1: InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/t14?,19-,24-,25-,29-,31+,32?,33?,35+,36?,37-,38+,39?/m0/s1
   Smiles2: CC1(OC(O[C@@]2(C3=C(O)C4C(=O)C5C(=C6O[C@@]7(O[C@@]([C@@](O)([H])[C@@](N(C)C)([C@@]7(O)[H])[H])(C6=CC=5O)C)[H])C(=O)C=4C=C3[C@]([C@@](O)(C2)C)(C(OC)=O)[H])[H])([H])C(OC)(C(OC)(C1(OC)[H])C)[H])[H] |w:1,3,53,56,59,a:5,16,18,19,22,26,41,42|
-  CSmiles2: CC1OC(O[C@H]2C[C@](C)(O)[C@@H](c3cc4c(C(=O)c5c(c6O[C@@H]7O[C@@](C)([C@H](O)[C@H]([C@@H]7O)N(C)C)c6cc5O)C4=O)c(O)c32)C(=O)OC)C(OC)C(C)(OC)C1OC |w:1,3,46,49,53,a:5,7,10,21,23,25,27,28|
+  CSmiles2: CC1OC(O[C@H]2C[C@](C)(O)[C@@H](c3cc4c(C(=O)c5c(c6O[C@@H]7O[C@@](C)([C@H](O)[C@H]([C@@H]7O)N(C)C)c6cc5O)C4=O)c(O)c32)C(=O)OC)C(OC)C(C)(OC)C1OC
   InChI2: InChI=1S/C39H49NO16/c1-14-32(49-7)39(4,52-10)33(50-8)36(53-14)54-19-13-37(2,48)24(34(47)51-9)15-11-16-21(27(43)20(15)19)28(44)22-18(41)12-17-30(23(22)26(16)42)55-35-29(45)25(40(5)6)31(46)38(17,3)56-35/h11-12,14,19,24-25,29,31-33,35-36,41,43,45-46,48H,13H2,1-10H3/t14?,19-,24-,25-,29-,31+,32?,33?,35+,36?,37-,38+,39?/m0/s1
-Warning: CSmiles are different:
-  CC1OC(O[C@H]2C[C@](C)(O)[C@@H](c3cc4c(C(=O)c5c(c6O[C@@H]7O[C@@](C)([C@H](O)[C@H]([C@@H]7O)N(C)C)c6cc5O)C4=O)c(O)c32)C(=O)OC)C(OC)C(C)(OC)C1OC
-  CC1OC(O[C@H]2C[C@](C)(O)[C@@H](c3cc4c(C(=O)c5c(c6O[C@@H]7O[C@@](C)([C@H](O)[C@H]([C@@H]7O)N(C)C)c6cc5O)C4=O)c(O)c32)C(=O)OC)C(OC)C(C)(OC)C1OC |w:1,3,46,49,53,a:5,7,10,21,23,25,27,28|
-
   InChI key: KGTDRFCXGRULNK-BSVDYMIGSA-N
 4710:
   Smiles1: ClC1C=C2C=CC=1OC1C=C3[C@H](C(N[C@H]4C(=O)N[C@@H]([C@@H](C5C=CC(OC(=C3)C=1O[C@H]1[C@H](O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)[C@@H](O)[C@H](O)[C@@H](CO)O1)=C(Cl)C=5)O)C(=O)N[C@H](C(=O)O)C1C=C(C=C(O)C=1C1=C(C=CC4=C1)O)O)=O)NC([C@H](CC(N)=O)NC([C@@H]([C@@H]2O)NC([C@@H](CC(C)C)NC)=O)=O)=O
@@ -44151,12 +43803,8 @@ Warning: CSmiles are different:
   CSmiles1: CN1[C@H]2[C@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]2([C@H]34)c2cc(c(cc12)OC)[C@]1(CC2CN(CC3(CC)OC32)CCc2c1[nH]c1ccccc21)C(=O)OC)C(=O)OC
   InChI1: InChI=1S/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/t27?,36?,37-,38+,39+,42+,43?,44+,45-,46-/m0/s1
   Smiles2: CC[C@]12[C@@](OC(=O)C)([C@](O)(C(OC)=O)[C@@]3(N(C4C([C@@]53[C@]1(N(CC5)CC=C2)[H])=CC([C@]1(C(OC)=O)C2NC3C(C=2CCN2CC5(OC5([H])C([H])(C2)C1)CC)=CC=CC=3)=C(OC)C=4)C)[H])[H] |a:2,3,8,14,18,19,29,w:43,45,47|
-  CSmiles2: CN1[C@H]2[C@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]2([C@H]34)c2cc(c(cc12)OC)[C@]1(CC2CN(CC3(CC)OC32)CCc2c1[nH]c1ccccc21)C(=O)OC)C(=O)OC |a:2,3,5,10,19,20,29,w:31,35,39|
+  CSmiles2: CN1[C@H]2[C@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]2([C@H]34)c2cc(c(cc12)OC)[C@]1(CC2CN(CC3(CC)OC32)CCc2c1[nH]c1ccccc21)C(=O)OC)C(=O)OC
   InChI2: InChI=1S/C46H56N4O9/c1-8-42-16-12-18-50-20-17-44(37(42)50)30-21-31(34(55-5)22-33(30)48(4)38(44)46(54,41(53)57-7)39(42)58-26(3)51)45(40(52)56-6)23-27-24-49(25-43(9-2)36(27)59-43)19-15-29-28-13-10-11-14-32(28)47-35(29)45/h10-14,16,21-22,27,36-39,47,54H,8-9,15,17-20,23-25H2,1-7H3/t27?,36?,37-,38+,39+,42+,43?,44+,45-,46-/m0/s1
-Warning: CSmiles are different:
-  CN1[C@H]2[C@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]2([C@H]34)c2cc(c(cc12)OC)[C@]1(CC2CN(CC3(CC)OC32)CCc2c1[nH]c1ccccc21)C(=O)OC)C(=O)OC
-  CN1[C@H]2[C@](O)([C@H](OC(C)=O)[C@]3(CC)C=CCN4CC[C@]2([C@H]34)c2cc(c(cc12)OC)[C@]1(CC2CN(CC3(CC)OC32)CCc2c1[nH]c1ccccc21)C(=O)OC)C(=O)OC |a:2,3,5,10,19,20,29,w:31,35,39|
-
   InChI key: LPGWZGMPDKDHEP-UUSJIJPESA-N
 4712:
   Smiles1: O1C2C=CC(C(C)(CC(C)C(C(C)C=CC(=O)OC(C)C(COC3C(OC)C(OC)C(O)C(C)O3)C12)OC1C(O)C(OC)CC(C)O1)O)=O
@@ -44172,12 +43820,8 @@ Warning: CSmiles are different:
   CSmiles1: CN1[C@@H]2[C@]3(CCN4CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)C34)c2cc(c(cc12)OC)[C@@]1(Cc2[nH]c3ccccc3c2CCN2C[C@H](CC)[C@H](O)C1C2)C(=O)OC
   InChI1: InChI=1S/C46H58N4O9/c1-8-27-24-49-19-15-29-28-13-10-11-14-33(28)47-34(29)23-45(41(53)57-6,32(25-49)37(27)52)31-21-30-35(22-36(31)56-5)48(4)39-44(30)17-20-50-18-12-16-43(9-2,38(44)50)40(59-26(3)51)46(39,55)42(54)58-7/h10-14,16,21-22,27,32,37-40,47,52,55H,8-9,15,17-20,23-25H2,1-7H3/t27-,32?,37-,38?,39+,40+,43+,44+,45+,46-/m0/s1
   Smiles2: CC[C@@]1([C@@](O)([H])C2([C@](C(OC)=O)(C3=C(OC)C=C4N([C@]5([C@@](O)(C(OC)=O)[C@](OC(=O)C)([C@]6(C7(N(CC[C@@]75C4=C3)CC=C6)[H])CC)[H])[H])C)CC3NC4C(C=3CCN(C2)C1)=CC=CC=4)[H])[H] |a:2,3,7,19,20,26,31,36,w:6,32|
-  CSmiles2: CN1[C@@H]2[C@]3(CCN4CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)C34)c2cc(c(cc12)OC)[C@@]1(Cc2[nH]c3ccccc3c2CCN2C[C@H](CC)[C@H](O)C1C2)C(=O)OC |a:2,3,10,13,18,33,48,51,w:24,53|
+  CSmiles2: CN1[C@@H]2[C@]3(CCN4CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)C34)c2cc(c(cc12)OC)[C@@]1(Cc2[nH]c3ccccc3c2CCN2C[C@H](CC)[C@H](O)C1C2)C(=O)OC
   InChI2: InChI=1S/C46H58N4O9/c1-8-27-24-49-19-15-29-28-13-10-11-14-33(28)47-34(29)23-45(41(53)57-6,32(25-49)37(27)52)31-21-30-35(22-36(31)56-5)48(4)39-44(30)17-20-50-18-12-16-43(9-2,38(44)50)40(59-26(3)51)46(39,55)42(54)58-7/h10-14,16,21-22,27,32,37-40,47,52,55H,8-9,15,17-20,23-25H2,1-7H3/t27-,32?,37-,38?,39+,40+,43+,44+,45+,46-/m0/s1
-Warning: CSmiles are different:
-  CN1[C@@H]2[C@]3(CCN4CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)C34)c2cc(c(cc12)OC)[C@@]1(Cc2[nH]c3ccccc3c2CCN2C[C@H](CC)[C@H](O)C1C2)C(=O)OC
-  CN1[C@@H]2[C@]3(CCN4CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)C34)c2cc(c(cc12)OC)[C@@]1(Cc2[nH]c3ccccc3c2CCN2C[C@H](CC)[C@H](O)C1C2)C(=O)OC |a:2,3,10,13,18,33,48,51,w:24,53|
-
   InChI key: IBVPFWVWICIDBW-YXUKBOBRSA-N
 4714:
   Smiles1: O1C2C(C)=C(C)C(=C(C)C=2CC[C@@]1(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O
@@ -44274,12 +43918,8 @@ Warning: CSmiles are different:
   CSmiles1: CC12CCc3c4ccc(O)cc4ccc3C1CC[C@@H]2O
   InChI1: InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16?,17-,18?/m0/s1
   Smiles2: CC12[C@](O)([H])CCC1([H])C1=C(C3C(=CC(O)=CC=3)C=C1)CC2 |w:1,7,a:2|
-  CSmiles2: CC12CCc3c4ccc(O)cc4ccc3C1CC[C@@H]2O |w:1,15,a:18|
+  CSmiles2: CC12CCc3c4ccc(O)cc4ccc3C1CC[C@@H]2O
   InChI2: InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16-17,19-20H,6-9H2,1H3/t16?,17-,18?/m0/s1
-Warning: CSmiles are different:
-  CC12CCc3c4ccc(O)cc4ccc3C1CC[C@@H]2O
-  CC12CCc3c4ccc(O)cc4ccc3C1CC[C@@H]2O |w:1,15,a:18|
-
   InChI key: RYWZPRVUQHMJFF-ADKAHSJRSA-N
 4725:
   Smiles1: N(C)(C)CCC(C#N)(C1=CC=CC2=CC=CC=C12)C(C)C
@@ -44501,11 +44141,11 @@ Warning: CSmiles are different:
   CSmiles1: CCCC[Sn](CCCC)(CCCC)CCCC
   InChI1: InChI=1S/4C4H9.Sn/c4*1-3-4-2;/h4*1,3-4H2,2H3;
   Smiles2: [CH2]CCC.[CH2]CCC.[CH2]CCC.[CH2]CCC.[Sn] |^1:0,4,8,12,^3:16|
-  CSmiles2: [Sn].CCC[CH2].CCC[CH2].CCC[CH2].CCC[CH2] |^3:0,^1:4,8,12,16|
+  CSmiles2: [Sn].CCC[CH2].CCC[CH2].CCC[CH2].CCC[CH2]
   InChI2: InChI=1S/4C4H9.Sn/c4*1-3-4-2;/h4*1,3-4H2,2H3;
 Warning: CSmiles are different:
   CCCC[Sn](CCCC)(CCCC)CCCC
-  [Sn].CCC[CH2].CCC[CH2].CCC[CH2].CCC[CH2] |^3:0,^1:4,8,12,16|
+  [Sn].CCC[CH2].CCC[CH2].CCC[CH2].CCC[CH2]
 
   InChI key: AFCAKJKUYFLYFK-UHFFFAOYSA-N
 4750:
@@ -44915,12 +44555,8 @@ Warning: CSmiles are different:
   CSmiles1: CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)[C@@]4(F)C(O)CC3(C)[C@@]2(O1)C(=O)CF
   InChI1: InChI=1S/C24H29F3O5/c1-20(2)31-19-9-13-14-8-16(26)15-7-12(28)5-6-21(15,3)23(14,27)17(29)10-22(13,4)24(19,32-20)18(30)11-25/h5-7,13-14,16-17,19,29H,8-11H2,1-4H3/t13?,14?,16-,17?,19+,21?,22?,23-,24+/m0/s1
   Smiles2: CC1(O[C@]2(C3(C(C4([C@@](F)(C5(C([C@](F)([H])C4)=CC(=O)C=C5)C)C(O)([H])C3)[H])([H])C[C@]2(O1)[H])C)C(=O)CF)C |a:3,7,11,28,w:4,5,6,9,21|
-  CSmiles2: CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)[C@@]4(F)C(O)CC3(C)[C@@]2(O1)C(=O)CF |a:4,9,19,26,w:6,7,17,21,24|
+  CSmiles2: CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)[C@@]4(F)C(O)CC3(C)[C@@]2(O1)C(=O)CF
   InChI2: InChI=1S/C24H29F3O5/c1-20(2)31-19-9-13-14-8-16(26)15-7-12(28)5-6-21(15,3)23(14,27)17(29)10-22(13,4)24(19,32-20)18(30)11-25/h5-7,13-14,16-17,19,29H,8-11H2,1-4H3/t13?,14?,16-,17?,19+,21?,22?,23-,24+/m0/s1
-Warning: CSmiles are different:
-  CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)[C@@]4(F)C(O)CC3(C)[C@@]2(O1)C(=O)CF
-  CC1(C)O[C@@H]2CC3C4C[C@H](F)C5=CC(=O)C=CC5(C)[C@@]4(F)C(O)CC3(C)[C@@]2(O1)C(=O)CF |a:4,9,19,26,w:6,7,17,21,24|
-
   InChI key: PXWUOJMYFFZCJG-IXMXTUAQSA-N
 4796:
   Smiles1: ClCCCCCCF
@@ -45468,12 +45104,8 @@ Warning: CSmiles are different:
   CSmiles1: CC12CCC3C(CC[C@H]4CC(=O)[C@H](F)CC43C)C1CC[C@@H]2O
   InChI1: InChI=1S/C19H29FO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-16(21)15(20)10-19(11,14)2/h11-15,17,22H,3-10H2,1-2H3/t11-,12?,13?,14?,15+,17-,18?,19?/m0/s1
   Smiles2: CC12[C@](O)([H])CCC1([H])C1(C(C3([C@]([H])(CC(=O)[C@@](F)([H])C3)CC1)C)([H])CC2)[H] |w:1,7,9,10,11,a:2,12,17|
-  CSmiles2: CC12CCC3C(CC[C@H]4CC(=O)[C@H](F)CC43C)C1CC[C@@H]2O |w:1,4,5,15,17,a:8,12,20|
+  CSmiles2: CC12CCC3C(CC[C@H]4CC(=O)[C@H](F)CC43C)C1CC[C@@H]2O
   InChI2: InChI=1S/C19H29FO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-16(21)15(20)10-19(11,14)2/h11-15,17,22H,3-10H2,1-2H3/t11-,12?,13?,14?,15+,17-,18?,19?/m0/s1
-Warning: CSmiles are different:
-  CC12CCC3C(CC[C@H]4CC(=O)[C@H](F)CC43C)C1CC[C@@H]2O
-  CC12CCC3C(CC[C@H]4CC(=O)[C@H](F)CC43C)C1CC[C@@H]2O |w:1,4,5,15,17,a:8,12,20|
-
   InChI key: QBAHMYSNLVHPJQ-AIDZROCHSA-N
 4858:
   Smiles1: ClC(=C)C(=C)Cl
@@ -46066,11 +45698,11 @@ Warning: CSmiles are different:
   CSmiles1: C[Pb](C)(CC)CC
   InChI1: InChI=1S/2C2H5.2CH3.Pb/c2*1-2;;;/h2*1H2,2H3;2*1H3;
   Smiles2: [CH2]C.[CH2]C.[CH3].[CH3].[Pb] |^1:0,2,4,5,^3:6|
-  CSmiles2: [CH3].[CH3].[Pb].C[CH2].C[CH2] |^1:0,1,4,6,^3:2|
+  CSmiles2: [CH3].[CH3].[Pb].C[CH2].C[CH2]
   InChI2: InChI=1S/2C2H5.2CH3.Pb/c2*1-2;;;/h2*1H2,2H3;2*1H3;
 Warning: CSmiles are different:
   C[Pb](C)(CC)CC
-  [CH3].[CH3].[Pb].C[CH2].C[CH2] |^1:0,1,4,6,^3:2|
+  [CH3].[CH3].[Pb].C[CH2].C[CH2]
 
   InChI key: OLOAJSHVLXNSQV-UHFFFAOYSA-N
 4924:
@@ -46236,12 +45868,8 @@ Warning: CSmiles are different:
   CSmiles1: CC(=O)[C@@]1(O)[C@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)C3[C@@H](O)CC12C
   InChI1: InChI=1S/C22H29FO4/c1-11-7-15-14-9-17(23)16-8-13(25)5-6-20(16,3)19(14)18(26)10-21(15,4)22(11,27)12(2)24/h5-6,8,11,14-15,17-19,26-27H,7,9-10H2,1-4H3/t11-,14?,15+,17+,18+,19?,20?,21?,22+/m1/s1
   Smiles2: C[C@]1([C@@](O)(C2([C@]([H])(C3(C(C4(C([C@](F)([H])C3)=CC(=O)C=C4)C)([H])[C@](O)([H])C2)[H])C1)C)C(=O)C)[H] |a:1,2,5,11,22,w:4,7,8,9|
-  CSmiles2: CC(=O)[C@@]1(O)[C@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)C3[C@@H](O)CC12C |a:3,5,8,11,22,w:9,19,21,25|
+  CSmiles2: CC(=O)[C@@]1(O)[C@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)C3[C@@H](O)CC12C
   InChI2: InChI=1S/C22H29FO4/c1-11-7-15-14-9-17(23)16-8-13(25)5-6-20(16,3)19(14)18(26)10-21(15,4)22(11,27)12(2)24/h5-6,8,11,14-15,17-19,26-27H,7,9-10H2,1-4H3/t11-,14?,15+,17+,18+,19?,20?,21?,22+/m1/s1
-Warning: CSmiles are different:
-  CC(=O)[C@@]1(O)[C@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)C3[C@@H](O)CC12C
-  CC(=O)[C@@]1(O)[C@H](C)C[C@H]2C3C[C@H](F)C4=CC(=O)C=CC4(C)C3[C@@H](O)CC12C |a:3,5,8,11,22,w:9,19,21,25|
-
   InChI key: BDPYZCGQVGZNOS-FDLRIBBRSA-N
 4943:
   Smiles1: FC1C=CC2=C(CC3C=C([N+](=O)[O-])C=CC=32)C=1
@@ -46763,10 +46391,10 @@ Warning: CSmiles are different:
 *** molecules/stereo.smi ***
 1:
   Smiles1: C1CC2CCC=CC=CC=CCC(=CNCC=CCC=CC=CC=CC=2)C=CC1 |c:5,16,21,25,t:7,9,12,19,23,27|
-  CSmiles1: C1C=CCC=CC=CC=CC=C2CCCC=CC(CC=CC=CC=CCC2)=CN1 |c:1,6,10,23,27,t:4,8,15,19,21|
+  CSmiles1: C1C=CCC=CC=CC=CC=C2CCCC=CC(CC=CC=CC=CCC2)=CN1
   InChI1: InChI=1S/C28H35N/c1-2-5-9-14-20-27-21-15-10-6-4-7-11-16-23-28(24-18-13-17-22-27)26-29-25-19-12-8-3-1/h1-7,9-12,14,16,18-20,24,26,29H,8,13,15,17,21-23,25H2/b3-1+,5-2-,7-4+,10-6-,14-9+,16-11+,19-12-,24-18+,27-20-,28-26-
   Smiles2: C1(=C(CC(=C(CNC(=C2C([H])=C([H])CCCC(CCC([H])=C([H])C(=C(C(=C(C2)[H])[H])[H])[H])=C([H])C([H])=C([H])C([H])=C1[H])[H])[H])[H])[H])[H] |c:3,7,10,36,40,t:0,20,23,25,32|
-  CSmiles2: C1C=CCC=CC=CC=CC=C2CCCC=CC(CC=CC=CC=CCC2)=CN1 |c:1,6,10,23,27,t:4,8,15,19,21|
+  CSmiles2: C1C=CCC=CC=CC=CC=C2CCCC=CC(CC=CC=CC=CCC2)=CN1
   InChI2: InChI=1S/C28H35N/c1-2-5-9-14-20-27-21-15-10-6-4-7-11-16-23-28(24-18-13-17-22-27)26-29-25-19-12-8-3-1/h1-7,9-12,14,16,18-20,24,26,29H,8,13,15,17,21-23,25H2/b3-1+,5-2-,7-4+,10-6-,14-9+,16-11+,19-12-,24-18+,27-20-,28-26-
   InChI key: HWAKMKJGWRUXLF-VRBCQNMBSA-N
 2:
@@ -46823,10 +46451,10 @@ Warning: CSmiles are different:
   Warning: Charges were rearranged
 8:
   Smiles1: N1C=CC=CC=CC=CNC=CC=C1 |c:1,7,t:3,5,10,12|
-  CSmiles1: C1=CC=CC=CC=CNC=CC=CN1 |c:0,6,t:2,4,9,11|
+  CSmiles1: C1=CC=CC=CC=CNC=CC=CN1
   InChI1: InChI=1S/C12H14N2/c1-2-4-6-10-14-12-8-7-11-13-9-5-3-1/h1-14H/b3-1+,4-2+,9-5-,10-6-,11-7+,12-8+
   Smiles2: C1(=C(C(=C(NC([H])=C(C(=C(NC([H])=C([H])C([H])=C1[H])[H])[H])[H])[H])[H])[H])[H] |c:2,t:0,6,8,12,16|
-  CSmiles2: C1=CC=CC=CC=CNC=CC=CN1 |c:0,6,t:2,4,9,11|
+  CSmiles2: C1=CC=CC=CC=CNC=CC=CN1
   InChI2: InChI=1S/C12H14N2/c1-2-4-6-10-14-12-8-7-11-13-9-5-3-1/h1-14H/b3-1+,4-2+,9-5-,10-6-,11-7+,12-8+
   InChI key: OOBQVZBQWBYYMY-KJDGNSSQSA-N
 9:
@@ -46869,11 +46497,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)/C=C(\C)/C(=O)Nc1ccc(I)cc1Cl
   InChI1: InChI=1S/C27H30ClIN4O4S/c1-17(25(35)31-22-9-8-19(29)13-21(22)28)12-24(34)33-23(16-38-27(33)18-6-4-3-5-7-18)26(36)30-14-20-15-37-11-10-32(20)2/h3-9,12-13,20,23,27H,10-11,14-16H2,1-2H3,(H,30,36)(H,31,35)/b17-12+/t20-,23?,27?/m1/s1
   Smiles2: C/C(/C(O)=NC1=C(Cl)C=C(I)C=C1)=C(\C(=O)N1C(SCC1(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])([H])C1C=CC=CC=1)/[H] |w:17,20,a:25|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl
   InChI2: InChI=1S/C27H30ClIN4O4S/c1-17(25(35)31-22-9-8-19(29)13-21(22)28)12-24(34)33-23(16-38-27(33)18-6-4-3-5-7-18)26(36)30-14-20-15-37-11-10-32(20)2/h3-9,12-13,20,23,27H,10-11,14-16H2,1-2H3,(H,30,36)(H,31,35)/b17-12+/t20-,23?,27?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)/C=C(\C)/C(=O)Nc1ccc(I)cc1Cl
-  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl
 
   InChI key: MLJJYPPRJXBZAA-WAQCSQIJSA-N
 13:
@@ -46920,11 +46548,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)/C=C(\C)/C(=O)Nc1ccc(I)cc1Cl
   InChI1: InChI=1S/C28H36ClIN4O4S/c1-16(26(36)32-23-6-5-19(30)12-22(23)29)9-25(35)34-24(27(37)31-13-20-14-38-8-7-33(20)2)15-39-28(34)21-11-17-3-4-18(21)10-17/h5-6,9,12,17-18,20-21,24,28H,3-4,7-8,10-11,13-15H2,1-2H3,(H,31,37)(H,32,36)/b16-9+/t17?,18?,20-,21?,24?,28?/m1/s1
   Smiles2: C/C(/C(O)=NC1=C(Cl)C=C(I)C=C1)=C(\C(=O)N1C(SCC1(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])([H])C1([H])C2([H])CC([H])(C1)CC2)/[H] |w:17,20,35,37,40,a:25|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl |a:6,w:11,14,15,17,19|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl
   InChI2: InChI=1S/C28H36ClIN4O4S/c1-16(26(36)32-23-6-5-19(30)12-22(23)29)9-25(35)34-24(27(37)31-13-20-14-38-8-7-33(20)2)15-39-28(34)21-11-17-3-4-18(21)10-17/h5-6,9,12,17-18,20-21,24,28H,3-4,7-8,10-11,13-15H2,1-2H3,(H,31,37)(H,32,36)/b16-9+/t17?,18?,20-,21?,24?,28?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)/C=C(\C)/C(=O)Nc1ccc(I)cc1Cl
-  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl |a:6,w:11,14,15,17,19|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl
 
   InChI key: FFEKFXDASDNNBE-BLXYMFCKSA-N
 17:
@@ -47036,11 +46664,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)/C=C(\C)/C(=O)Nc1ccc(I)cc1Cl
   InChI1: InChI=1S/C28H40ClIN4O4S/c1-4-5-6-7-8-9-26-34(24(18-39-26)28(37)31-16-21-17-38-13-12-33(21)3)25(35)14-19(2)27(36)32-23-11-10-20(30)15-22(23)29/h10-11,14-15,21,24,26H,4-9,12-13,16-18H2,1-3H3,(H,31,37)(H,32,36)/b19-14+/t21-,24?,26?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)/C(=C(/C(O)=NC1=C(Cl)C=C(I)C=C1)\C)/[H])(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])[H] |w:7,10,a:33|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl
   InChI2: InChI=1S/C28H40ClIN4O4S/c1-4-5-6-7-8-9-26-34(24(18-39-26)28(37)31-16-21-17-38-13-12-33(21)3)25(35)14-19(2)27(36)32-23-11-10-20(30)15-22(23)29/h10-11,14-15,21,24,26H,4-9,12-13,16-18H2,1-3H3,(H,31,37)(H,32,36)/b19-14+/t21-,24?,26?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)/C=C(\C)/C(=O)Nc1ccc(I)cc1Cl
-  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl
 
   InChI key: UXKDFKAMXZADLP-MLROPPHRSA-N
 26:
@@ -47126,11 +46754,11 @@ Warning: CSmiles are different:
   CSmiles1: C/C(=C\C(=O)N1C(CSC1CCCCCCC)C(=O)N[C@H](C)CCO)/C(=O)Nc1ccc(I)cc1Cl
   InChI1: InChI=1S/C26H37ClIN3O4S/c1-4-5-6-7-8-9-24-31(22(16-36-24)26(35)29-18(3)12-13-32)23(33)14-17(2)25(34)30-21-11-10-19(28)15-20(21)27/h10-11,14-15,18,22,24,32H,4-9,12-13,16H2,1-3H3,(H,29,35)(H,30,34)/b17-14+/t18-,22?,24?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)/C(=C(/C(O)=NC1=C(Cl)C=C(I)C=C1)\C)/[H])(C(O)=N[C@@]([H])(CCO)C)[H])[H] |w:7,10,a:32|
-  CSmiles2: C/C(=C\C(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl |w:6,9,a:20|
+  CSmiles2: C/C(=C\C(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl
   InChI2: InChI=1S/C26H37ClIN3O4S/c1-4-5-6-7-8-9-24-31(22(16-36-24)26(35)29-18(3)12-13-32)23(33)14-17(2)25(34)30-21-11-10-19(28)15-20(21)27/h10-11,14-15,18,22,24,32H,4-9,12-13,16H2,1-3H3,(H,29,35)(H,30,34)/b17-14+/t18-,22?,24?/m1/s1
 Warning: CSmiles are different:
   C/C(=C\C(=O)N1C(CSC1CCCCCCC)C(=O)N[C@H](C)CCO)/C(=O)Nc1ccc(I)cc1Cl
-  C/C(=C\C(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl |w:6,9,a:20|
+  C/C(=C\C(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl
 
   InChI key: VTFKZGRNPZXKII-USDOQTMHSA-N
 33:
@@ -47164,11 +46792,11 @@ Warning: CSmiles are different:
   CSmiles1: C/C(=C\C(=O)N1C(CSC1c1ccccc1)C(=O)N[C@H](C)CCO)/C(=O)Nc1ccc(I)cc1Cl
   InChI1: InChI=1S/C25H27ClIN3O4S/c1-15(23(33)29-20-9-8-18(27)13-19(20)26)12-22(32)30-21(24(34)28-16(2)10-11-31)14-35-25(30)17-6-4-3-5-7-17/h3-9,12-13,16,21,25,31H,10-11,14H2,1-2H3,(H,28,34)(H,29,33)/b15-12+/t16-,21?,25?/m1/s1
   Smiles2: C/C(/C(O)=NC1=C(Cl)C=C(I)C=C1)=C(\C(=O)N1C(SCC1(C(O)=N[C@@]([H])(CCO)C)[H])([H])C1C=CC=CC=1)/[H] |w:17,20,a:24|
-  CSmiles2: C/C(=C\C(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl |w:6,9,a:19|
+  CSmiles2: C/C(=C\C(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl
   InChI2: InChI=1S/C25H27ClIN3O4S/c1-15(23(33)29-20-9-8-18(27)13-19(20)26)12-22(32)30-21(24(34)28-16(2)10-11-31)14-35-25(30)17-6-4-3-5-7-17/h3-9,12-13,16,21,25,31H,10-11,14H2,1-2H3,(H,28,34)(H,29,33)/b15-12+/t16-,21?,25?/m1/s1
 Warning: CSmiles are different:
   C/C(=C\C(=O)N1C(CSC1c1ccccc1)C(=O)N[C@H](C)CCO)/C(=O)Nc1ccc(I)cc1Cl
-  C/C(=C\C(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl |w:6,9,a:19|
+  C/C(=C\C(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl
 
   InChI key: ZPHHJLZPDGCBET-VXSQCJTMSA-N
 36:
@@ -47215,11 +46843,11 @@ Warning: CSmiles are different:
   CSmiles1: C/C(=C\C(=O)N1C(SCC1C(=O)N[C@H](C)CCO)C1CC2CC1CC2)/C(=O)Nc1ccc(I)cc1Cl
   InChI1: InChI=1S/C26H33ClIN3O4S/c1-14(24(34)30-21-6-5-18(28)12-20(21)27)9-23(33)31-22(25(35)29-15(2)7-8-32)13-36-26(31)19-11-16-3-4-17(19)10-16/h5-6,9,12,15-17,19,22,26,32H,3-4,7-8,10-11,13H2,1-2H3,(H,29,35)(H,30,34)/b14-9+/t15-,16?,17?,19?,22?,26?/m1/s1
   Smiles2: C/C(/C(O)=NC1=C(Cl)C=C(I)C=C1)=C(\C(=O)N1C(SCC1(C(O)=N[C@@]([H])(CCO)C)[H])([H])C1([H])C2([H])CC([H])(C1)CC2)/[H] |w:17,20,32,34,37,a:24|
-  CSmiles2: C/C(=C\C(=O)N1C(CSC1C1CC2CCC1C2)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl |w:6,9,10,12,15,a:20|
+  CSmiles2: C/C(=C\C(=O)N1C(CSC1C1CC2CCC1C2)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl
   InChI2: InChI=1S/C26H33ClIN3O4S/c1-14(24(34)30-21-6-5-18(28)12-20(21)27)9-23(33)31-22(25(35)29-15(2)7-8-32)13-36-26(31)19-11-16-3-4-17(19)10-16/h5-6,9,12,15-17,19,22,26,32H,3-4,7-8,10-11,13H2,1-2H3,(H,29,35)(H,30,34)/b14-9+/t15-,16?,17?,19?,22?,26?/m1/s1
 Warning: CSmiles are different:
   C/C(=C\C(=O)N1C(SCC1C(=O)N[C@H](C)CCO)C1CC2CC1CC2)/C(=O)Nc1ccc(I)cc1Cl
-  C/C(=C\C(=O)N1C(CSC1C1CC2CCC1C2)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl |w:6,9,10,12,15,a:20|
+  C/C(=C\C(=O)N1C(CSC1C1CC2CCC1C2)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl
 
   InChI key: HAUAJJFWBAXKMU-FVJSGDEMSA-N
 40:
@@ -47227,11 +46855,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CCN1c2ccccc2Sc2ccccc12
   InChI1: InChI=1S/C30H41N3O3S2/c1-3-4-5-6-7-16-29-33(25(21-37-29)30(36)31-22(2)18-20-34)28(35)17-19-32-23-12-8-10-14-26(23)38-27-15-11-9-13-24(27)32/h8-15,22,25,29,34H,3-7,16-21H2,1-2H3,(H,31,36)/t22-,25?,29?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CCN1C2C(SC3C1=CC=CC=3)=CC=CC=2)(C(O)=N[C@@]([H])(CCO)C)[H])[H] |w:7,10,a:33|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCN1c2ccccc2Sc2ccccc12 |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCN1c2ccccc2Sc2ccccc12
   InChI2: InChI=1S/C30H41N3O3S2/c1-3-4-5-6-7-16-29-33(25(21-37-29)30(36)31-22(2)18-20-34)28(35)17-19-32-23-12-8-10-14-26(23)38-27-15-11-9-13-24(27)32/h8-15,22,25,29,34H,3-7,16-21H2,1-2H3,(H,31,36)/t22-,25?,29?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CCN1c2ccccc2Sc2ccccc12
-  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCN1c2ccccc2Sc2ccccc12 |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCN1c2ccccc2Sc2ccccc12
 
   InChI key: MAFDIXZWWLUQMQ-URZATXOXSA-N
 41:
@@ -47239,11 +46867,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCCCSc1ccc(Cl)cc1
   InChI1: InChI=1S/C26H37ClN2O3S2/c1-17(11-12-30)28-25(32)23-16-34-26(22-15-18-5-6-19(22)14-18)29(23)24(31)4-2-3-13-33-21-9-7-20(27)8-10-21/h7-10,17-19,22-23,26,30H,2-6,11-16H2,1H3,(H,28,32)/t17-,18?,19?,22?,23?,26?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CCCCSC1C=CC(Cl)=CC=1)[H])([H])CCO |a:1,w:5,7,11,13,16|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CCC2C3)N1C(=O)CCCCSc1ccc(Cl)cc1 |a:1,w:8,11,12,14,17|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CCC2C3)N1C(=O)CCCCSc1ccc(Cl)cc1
   InChI2: InChI=1S/C26H37ClN2O3S2/c1-17(11-12-30)28-25(32)23-16-34-26(22-15-18-5-6-19(22)14-18)29(23)24(31)4-2-3-13-33-21-9-7-20(27)8-10-21/h7-10,17-19,22-23,26,30H,2-6,11-16H2,1H3,(H,28,32)/t17-,18?,19?,22?,23?,26?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCCCSc1ccc(Cl)cc1
-  C[C@H](CCO)N=C(O)C1CSC(C2CC3CCC2C3)N1C(=O)CCCCSc1ccc(Cl)cc1 |a:1,w:8,11,12,14,17|
+  C[C@H](CCO)N=C(O)C1CSC(C2CC3CCC2C3)N1C(=O)CCCCSc1ccc(Cl)cc1
 
   InChI key: KXUUBEIZWMNTNF-IJGIFMBKSA-N
 42:
@@ -47251,11 +46879,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1c[n]c2ccccc2[n]1
   InChI1: InChI=1S/C25H32N4O3S2/c1-15(8-9-30)27-24(32)21-13-34-25(18-11-16-6-7-17(18)10-16)29(21)23(31)14-33-22-12-26-19-4-2-3-5-20(19)28-22/h2-5,12,15-18,21,25,30H,6-11,13-14H2,1H3,(H,27,32)/t15-,16?,17?,18?,21?,25?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CSC1=NC2C(N=C1)=CC=CC=2)[H])([H])CCO |a:1,w:5,7,11,13,16|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1c[n]c2ccccc2[n]1 |a:1,w:8,11,12,14,16|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1c[n]c2ccccc2[n]1
   InChI2: InChI=1S/C25H32N4O3S2/c1-15(8-9-30)27-24(32)21-13-34-25(18-11-16-6-7-17(18)10-16)29(21)23(31)14-33-22-12-26-19-4-2-3-5-20(19)28-22/h2-5,12,15-18,21,25,30H,6-11,13-14H2,1H3,(H,27,32)/t15-,16?,17?,18?,21?,25?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1c[n]c2ccccc2[n]1
-  C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1c[n]c2ccccc2[n]1 |a:1,w:8,11,12,14,16|
+  C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1c[n]c2ccccc2[n]1
 
   InChI key: OXJURCLUWMWHOS-STDLJXSVSA-N
 43:
@@ -47263,11 +46891,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CSc1[n]c2ccccc2[s]1
   InChI1: InChI=1S/C23H25N3O3S3/c1-15(11-12-27)24-21(29)18-13-30-22(16-7-3-2-4-8-16)26(18)20(28)14-31-23-25-17-9-5-6-10-19(17)32-23/h2-10,15,18,22,27H,11-14H2,1H3,(H,24,29)/t15-,18?,22?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CSC1SC2C(N=1)=CC=CC=2)[H])([H])CCO |a:1,w:5,7|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CSc1[n]c2ccccc2[s]1 |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CSc1[n]c2ccccc2[s]1
   InChI2: InChI=1S/C23H25N3O3S3/c1-15(11-12-27)24-21(29)18-13-30-22(16-7-3-2-4-8-16)26(18)20(28)14-31-23-25-17-9-5-6-10-19(17)32-23/h2-10,15,18,22,27H,11-14H2,1H3,(H,24,29)/t15-,18?,22?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CSc1[n]c2ccccc2[s]1
-  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CSc1[n]c2ccccc2[s]1 |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CSc1[n]c2ccccc2[s]1
 
   InChI key: XEROQFYQFWBOPZ-MFPRGYPFSA-N
 44:
@@ -47275,11 +46903,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CCc1cc(O)c(O)cc1
   InChI1: InChI=1S/C23H28N2O5S/c1-15(11-12-26)24-22(30)18-14-31-23(17-5-3-2-4-6-17)25(18)21(29)10-8-16-7-9-19(27)20(28)13-16/h2-7,9,13,15,18,23,26-28H,8,10-12,14H2,1H3,(H,24,30)/t15-,18?,23?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CCC1=CC(O)=C(O)C=C1)[H])([H])CCO |a:1,w:5,7|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCc1cc(O)c(O)cc1 |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCc1cc(O)c(O)cc1
   InChI2: InChI=1S/C23H28N2O5S/c1-15(11-12-26)24-22(30)18-14-31-23(17-5-3-2-4-6-17)25(18)21(29)10-8-16-7-9-19(27)20(28)13-16/h2-7,9,13,15,18,23,26-28H,8,10-12,14H2,1H3,(H,24,30)/t15-,18?,23?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CCc1cc(O)c(O)cc1
-  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCc1cc(O)c(O)cc1 |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCc1cc(O)c(O)cc1
 
   InChI key: ILOQZEXPXYCWIO-ZYDMAUNPSA-N
 45:
@@ -47287,11 +46915,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CCC(=O)Nc1cc(Cl)ccc1Cl
   InChI1: InChI=1S/C24H27Cl2N3O4S/c1-15(11-12-30)27-23(33)20-14-34-24(16-5-3-2-4-6-16)29(20)22(32)10-9-21(31)28-19-13-17(25)7-8-18(19)26/h2-8,13,15,20,24,30H,9-12,14H2,1H3,(H,27,33)(H,28,31)/t15-,20?,24?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CCC(O)=NC1=C(Cl)C=CC(Cl)=C1)[H])([H])CCO |a:1,w:5,7|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl
   InChI2: InChI=1S/C24H27Cl2N3O4S/c1-15(11-12-30)27-23(33)20-14-34-24(16-5-3-2-4-6-16)29(20)22(32)10-9-21(31)28-19-13-17(25)7-8-18(19)26/h2-8,13,15,20,24,30H,9-12,14H2,1H3,(H,27,33)(H,28,31)/t15-,20?,24?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CCC(=O)Nc1cc(Cl)ccc1Cl
-  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl
 
   InChI key: CHDYGJWCMMPJOO-URIDEBFRSA-N
 46:
@@ -47299,11 +46927,11 @@ Warning: CSmiles are different:
   CSmiles1: CCCCCCCC1SCC(C(=O)NC[C@@H]2COCCN2C)N1C(=O)CCN(C)Cc1ccc(F)c(Cl)c1
   InChI1: InChI=1S/C28H44ClFN4O3S/c1-4-5-6-7-8-9-27-34(25(20-38-27)28(36)31-17-22-19-37-15-14-33(22)3)26(35)12-13-32(2)18-21-10-11-24(30)23(29)16-21/h10-11,16,22,25,27H,4-9,12-15,17-20H2,1-3H3,(H,31,36)/t22-,25?,27?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CCN(CC1=CC(Cl)=C(F)C=C1)C)(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])[H] |w:7,10,a:31|
-  CSmiles2: CCCCCCCC1SCC(C(O)=NC[C@@H]2COCCN2C)N1C(=O)CCN(C)Cc1ccc(F)c(Cl)c1 |w:7,10,a:15|
+  CSmiles2: CCCCCCCC1SCC(C(O)=NC[C@@H]2COCCN2C)N1C(=O)CCN(C)Cc1ccc(F)c(Cl)c1
   InChI2: InChI=1S/C28H44ClFN4O3S/c1-4-5-6-7-8-9-27-34(25(20-38-27)28(36)31-17-22-19-37-15-14-33(22)3)26(35)12-13-32(2)18-21-10-11-24(30)23(29)16-21/h10-11,16,22,25,27H,4-9,12-15,17-20H2,1-3H3,(H,31,36)/t22-,25?,27?/m1/s1
 Warning: CSmiles are different:
   CCCCCCCC1SCC(C(=O)NC[C@@H]2COCCN2C)N1C(=O)CCN(C)Cc1ccc(F)c(Cl)c1
-  CCCCCCCC1SCC(C(O)=NC[C@@H]2COCCN2C)N1C(=O)CCN(C)Cc1ccc(F)c(Cl)c1 |w:7,10,a:15|
+  CCCCCCCC1SCC(C(O)=NC[C@@H]2COCCN2C)N1C(=O)CCN(C)Cc1ccc(F)c(Cl)c1
 
   InChI key: SKSQARKUEQSMMJ-OMYGIGPSSA-N
 47:
@@ -47311,11 +46939,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1[n]c2ccccc2[s]1
   InChI1: InChI=1S/C24H31N3O3S3/c1-14(8-9-28)25-22(30)19-12-31-23(17-11-15-6-7-16(17)10-15)27(19)21(29)13-32-24-26-18-4-2-3-5-20(18)33-24/h2-5,14-17,19,23,28H,6-13H2,1H3,(H,25,30)/t14-,15?,16?,17?,19?,23?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CSC1SC2C(N=1)=CC=CC=2)[H])([H])CCO |a:1,w:5,7,11,13,16|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CCC2C3)N1C(=O)CSc1[n]c2ccccc2[s]1 |a:1,w:8,11,12,14,17|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CCC2C3)N1C(=O)CSc1[n]c2ccccc2[s]1
   InChI2: InChI=1S/C24H31N3O3S3/c1-14(8-9-28)25-22(30)19-12-31-23(17-11-15-6-7-16(17)10-15)27(19)21(29)13-32-24-26-18-4-2-3-5-20(18)33-24/h2-5,14-17,19,23,28H,6-13H2,1H3,(H,25,30)/t14-,15?,16?,17?,19?,23?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1[n]c2ccccc2[s]1
-  C[C@H](CCO)N=C(O)C1CSC(C2CC3CCC2C3)N1C(=O)CSc1[n]c2ccccc2[s]1 |a:1,w:8,11,12,14,17|
+  C[C@H](CCO)N=C(O)C1CSC(C2CC3CCC2C3)N1C(=O)CSc1[n]c2ccccc2[s]1
 
   InChI key: XZJKFCYLTOIILU-VVUATLGLSA-N
 48:
@@ -47323,11 +46951,11 @@ Warning: CSmiles are different:
   CSmiles1: CN(CC(=O)N1C(CSC1C1CC2CC1CC2)C(=O)N[C@H](C)CCO)CC
   InChI1: InChI=1S/C20H35N3O3S/c1-4-22(3)11-18(25)23-17(19(26)21-13(2)7-8-24)12-27-20(23)16-10-14-5-6-15(16)9-14/h13-17,20,24H,4-12H2,1-3H3,(H,21,26)/t13-,14?,15?,16?,17?,20?/m1/s1
   Smiles2: CCN(CC(=O)N1C(SCC1(C(O)=N[C@@]([H])(CCO)C)[H])([H])C1([H])C2([H])CC([H])(C1)CC2)C |w:7,10,22,24,27,a:14|
-  CSmiles2: CN(CC(=O)N1C(CSC1C1CC2CC1CC2)C(O)=N[C@H](C)CCO)CC |w:6,9,10,12,14,a:20|
+  CSmiles2: CN(CC(=O)N1C(CSC1C1CC2CC1CC2)C(O)=N[C@H](C)CCO)CC
   InChI2: InChI=1S/C20H35N3O3S/c1-4-22(3)11-18(25)23-17(19(26)21-13(2)7-8-24)12-27-20(23)16-10-14-5-6-15(16)9-14/h13-17,20,24H,4-12H2,1-3H3,(H,21,26)/t13-,14?,15?,16?,17?,20?/m1/s1
 Warning: CSmiles are different:
   CN(CC(=O)N1C(CSC1C1CC2CC1CC2)C(=O)N[C@H](C)CCO)CC
-  CN(CC(=O)N1C(CSC1C1CC2CC1CC2)C(O)=N[C@H](C)CCO)CC |w:6,9,10,12,14,a:20|
+  CN(CC(=O)N1C(CSC1C1CC2CC1CC2)C(O)=N[C@H](C)CCO)CC
 
   InChI key: SELUWTGHFPKAOP-ZQVUSRCWSA-N
 49:
@@ -47335,11 +46963,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CN(C)c1ccccc1
   InChI1: InChI=1S/C26H38N4O3S/c1-28-10-11-33-16-21(28)14-27-25(32)23-17-34-26(22-13-18-8-9-19(22)12-18)30(23)24(31)15-29(2)20-6-4-3-5-7-20/h3-7,18-19,21-23,26H,8-17H2,1-2H3,(H,27,32)/t18?,19?,21-,22?,23?,26?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CN(C1C=CC=CC=1)C)[H] |a:2,w:12,14,18,20,23|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CN(C)c1ccccc1 |a:6,w:11,14,15,17,19|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CN(C)c1ccccc1
   InChI2: InChI=1S/C26H38N4O3S/c1-28-10-11-33-16-21(28)14-27-25(32)23-17-34-26(22-13-18-8-9-19(22)12-18)30(23)24(31)15-29(2)20-6-4-3-5-7-20/h3-7,18-19,21-23,26H,8-17H2,1-2H3,(H,27,32)/t18?,19?,21-,22?,23?,26?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CN(C)c1ccccc1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CN(C)c1ccccc1 |a:6,w:11,14,15,17,19|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CN(C)c1ccccc1
 
   InChI key: XJMAZSPEESEVRV-GNSIXZCBSA-N
 50:
@@ -47347,11 +46975,11 @@ Warning: CSmiles are different:
   CSmiles1: CN(Cc1cc(Cl)c(F)cc1)CCC(=O)N1C(CSC1c1ccccc1)C(=O)N[C@H](C)CCO
   InChI1: InChI=1S/C25H31ClFN3O3S/c1-17(11-13-31)28-24(33)22-16-34-25(19-6-4-3-5-7-19)30(22)23(32)10-12-29(2)15-18-8-9-21(27)20(26)14-18/h3-9,14,17,22,25,31H,10-13,15-16H2,1-2H3,(H,28,33)/t17-,22?,25?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CCN(CC1=CC(Cl)=C(F)C=C1)C)[H])([H])CCO |a:1,w:5,7|
-  CSmiles2: CN(CCC(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)Cc1ccc(F)c(Cl)c1 |w:7,10,a:20|
+  CSmiles2: CN(CCC(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)Cc1ccc(F)c(Cl)c1
   InChI2: InChI=1S/C25H31ClFN3O3S/c1-17(11-13-31)28-24(33)22-16-34-25(19-6-4-3-5-7-19)30(22)23(32)10-12-29(2)15-18-8-9-21(27)20(26)14-18/h3-9,14,17,22,25,31H,10-13,15-16H2,1-2H3,(H,28,33)/t17-,22?,25?/m1/s1
 Warning: CSmiles are different:
   CN(Cc1cc(Cl)c(F)cc1)CCC(=O)N1C(CSC1c1ccccc1)C(=O)N[C@H](C)CCO
-  CN(CCC(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)Cc1ccc(F)c(Cl)c1 |w:7,10,a:20|
+  CN(CCC(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)Cc1ccc(F)c(Cl)c1
 
   InChI key: UTMKBBCQMNCDBJ-RVCSHAMNSA-N
 51:
@@ -47359,11 +46987,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CCCc1ccccc1
   InChI1: InChI=1S/C25H40N2O3S/c1-3-4-5-6-10-16-24-27(22(19-31-24)25(30)26-20(2)17-18-28)23(29)15-11-14-21-12-8-7-9-13-21/h7-9,12-13,20,22,24,28H,3-6,10-11,14-19H2,1-2H3,(H,26,30)/t20-,22?,24?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CCCC1C=CC=CC=1)(C(O)=N[C@@]([H])(CCO)C)[H])[H] |w:7,10,a:26|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCCc1ccccc1 |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCCc1ccccc1
   InChI2: InChI=1S/C25H40N2O3S/c1-3-4-5-6-10-16-24-27(22(19-31-24)25(30)26-20(2)17-18-28)23(29)15-11-14-21-12-8-7-9-13-21/h7-9,12-13,20,22,24,28H,3-6,10-11,14-19H2,1-2H3,(H,26,30)/t20-,22?,24?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CCCc1ccccc1
-  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCCc1ccccc1 |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCCc1ccccc1
 
   InChI key: FOHNZOSIXKPMHJ-CKQIISDPSA-N
 52:
@@ -47371,11 +46999,11 @@ Warning: CSmiles are different:
   CSmiles1: CN(Cc1cc(Cl)c(F)cc1)CCC(=O)N1C(SCC1C(=O)NC[C@@H]1COCCN1C)c1ccccc1
   InChI1: InChI=1S/C27H34ClFN4O3S/c1-31(16-19-8-9-23(29)22(28)14-19)11-10-25(34)33-24(18-37-27(33)20-6-4-3-5-7-20)26(35)30-15-21-17-36-13-12-32(21)2/h3-9,14,21,24,27H,10-13,15-18H2,1-2H3,(H,30,35)/t21-,24?,27?/m1/s1
   Smiles2: CN(CC1=CC(Cl)=C(F)C=C1)CCC(=O)N1C(SCC1(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])([H])C1C=CC=CC=1 |w:16,19,a:24|
-  CSmiles2: CN(Cc1cc(Cl)c(F)cc1)CCC(=O)N1C(SCC1C(O)=NC[C@@H]1COCCN1C)c1ccccc1 |w:16,19,a:24|
+  CSmiles2: CN(Cc1cc(Cl)c(F)cc1)CCC(=O)N1C(SCC1C(O)=NC[C@@H]1COCCN1C)c1ccccc1
   InChI2: InChI=1S/C27H34ClFN4O3S/c1-31(16-19-8-9-23(29)22(28)14-19)11-10-25(34)33-24(18-37-27(33)20-6-4-3-5-7-20)26(35)30-15-21-17-36-13-12-32(21)2/h3-9,14,21,24,27H,10-13,15-18H2,1-2H3,(H,30,35)/t21-,24?,27?/m1/s1
 Warning: CSmiles are different:
   CN(Cc1cc(Cl)c(F)cc1)CCC(=O)N1C(SCC1C(=O)NC[C@@H]1COCCN1C)c1ccccc1
-  CN(Cc1cc(Cl)c(F)cc1)CCC(=O)N1C(SCC1C(O)=NC[C@@H]1COCCN1C)c1ccccc1 |w:16,19,a:24|
+  CN(Cc1cc(Cl)c(F)cc1)CCC(=O)N1C(SCC1C(O)=NC[C@@H]1COCCN1C)c1ccccc1
 
   InChI key: CXEZRAGBSXGQKT-SKAWFLRFSA-N
 53:
@@ -47383,11 +47011,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CCCc1ccccc1
   InChI1: InChI=1S/C26H33N3O3S/c1-28-15-16-32-18-22(28)17-27-25(31)23-19-33-26(21-12-6-3-7-13-21)29(23)24(30)14-8-11-20-9-4-2-5-10-20/h2-7,9-10,12-13,22-23,26H,8,11,14-19H2,1H3,(H,27,31)/t22-,23?,26?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CCCC1C=CC=CC=1)[H] |a:2,w:12,14|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCCc1ccccc1 |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCCc1ccccc1
   InChI2: InChI=1S/C26H33N3O3S/c1-28-15-16-32-18-22(28)17-27-25(31)23-19-33-26(21-12-6-3-7-13-21)29(23)24(30)14-8-11-20-9-4-2-5-10-20/h2-7,9-10,12-13,22-23,26H,8,11,14-19H2,1H3,(H,27,31)/t22-,23?,26?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CCCc1ccccc1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCCc1ccccc1 |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCCc1ccccc1
 
   InChI key: TUPBEVRWOQDBDN-SVRAFRINSA-N
 54:
@@ -47395,11 +47023,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CNC(=O)Cc1c[nH]c2ccccc12
   InChI1: InChI=1S/C29H39N5O4S/c1-33-8-9-38-16-21(33)14-32-28(37)25-17-39-29(23-11-18-6-7-19(23)10-18)34(25)27(36)15-31-26(35)12-20-13-30-24-5-3-2-4-22(20)24/h2-5,13,18-19,21,23,25,29-30H,6-12,14-17H2,1H3,(H,31,35)(H,32,37)/t18?,19?,21-,23?,25?,29?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CN=C(O)CC1C2C(NC=1)=CC=CC=2)[H] |a:2,w:12,14,18,20,23|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc12 |a:6,w:11,14,15,17,19|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc12
   InChI2: InChI=1S/C29H39N5O4S/c1-33-8-9-38-16-21(33)14-32-28(37)25-17-39-29(23-11-18-6-7-19(23)10-18)34(25)27(36)15-31-26(35)12-20-13-30-24-5-3-2-4-22(20)24/h2-5,13,18-19,21,23,25,29-30H,6-12,14-17H2,1H3,(H,31,35)(H,32,37)/t18?,19?,21-,23?,25?,29?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CNC(=O)Cc1c[nH]c2ccccc12
-  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc12 |a:6,w:11,14,15,17,19|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc12
 
   InChI key: PDSSQTSJNUZPGX-HAKRNXLGSA-N
 55:
@@ -47407,11 +47035,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)/C=C(\C)/C(=O)Nc1ccc(I)cc1Cl
   InChI1: InChI=1S/C27H30ClIN4O4S/c1-17(25(35)31-22-9-8-19(29)13-21(22)28)12-24(34)33-23(16-38-27(33)18-6-4-3-5-7-18)26(36)30-14-20-15-37-11-10-32(20)2/h3-9,12-13,20,23,27H,10-11,14-16H2,1-2H3,(H,30,36)(H,31,35)/b17-12+/t20-,23?,27?/m1/s1
   Smiles2: C/C(/C(O)=NC1=C(Cl)C=C(I)C=C1)=C(\C(=O)N1C(SCC1(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])([H])C1C=CC=CC=1)/[H] |w:17,20,a:25|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl
   InChI2: InChI=1S/C27H30ClIN4O4S/c1-17(25(35)31-22-9-8-19(29)13-21(22)28)12-24(34)33-23(16-38-27(33)18-6-4-3-5-7-18)26(36)30-14-20-15-37-11-10-32(20)2/h3-9,12-13,20,23,27H,10-11,14-16H2,1-2H3,(H,30,36)(H,31,35)/b17-12+/t20-,23?,27?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)/C=C(\C)/C(=O)Nc1ccc(I)cc1Cl
-  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl
 
   InChI key: MLJJYPPRJXBZAA-WAQCSQIJSA-N
 56:
@@ -47419,11 +47047,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCCc1ccccc1
   InChI1: InChI=1S/C27H39N3O3S/c1-29-12-13-33-17-22(29)16-28-26(32)24-18-34-27(23-15-20-10-11-21(23)14-20)30(24)25(31)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,20-24,27H,5,8-18H2,1H3,(H,28,32)/t20?,21?,22-,23?,24?,27?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CCCC1C=CC=CC=1)[H] |a:2,w:12,14,18,20,23|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCCc1ccccc1 |a:6,w:11,14,15,17,19|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCCc1ccccc1
   InChI2: InChI=1S/C27H39N3O3S/c1-29-12-13-33-17-22(29)16-28-26(32)24-18-34-27(23-15-20-10-11-21(23)14-20)30(24)25(31)9-5-8-19-6-3-2-4-7-19/h2-4,6-7,20-24,27H,5,8-18H2,1H3,(H,28,32)/t20?,21?,22-,23?,24?,27?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCCc1ccccc1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCCc1ccccc1 |a:6,w:11,14,15,17,19|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCCc1ccccc1
 
   InChI key: ZLCITPJCQYDTKO-JFOVPMIDSA-N
 57:
@@ -47431,11 +47059,11 @@ Warning: CSmiles are different:
   CSmiles1: CCCCCCCC1SCC(C(=O)NC[C@@H]2COCCN2C)N1C(=O)CN(C)c1ccccc1
   InChI1: InChI=1S/C26H42N4O3S/c1-4-5-6-7-11-14-25-30(24(31)18-29(3)21-12-9-8-10-13-21)23(20-34-25)26(32)27-17-22-19-33-16-15-28(22)2/h8-10,12-13,22-23,25H,4-7,11,14-20H2,1-3H3,(H,27,32)/t22-,23?,25?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CN(C1C=CC=CC=1)C)(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])[H] |w:7,10,a:27|
-  CSmiles2: CCCCCCCC1SCC(C(O)=NC[C@@H]2COCCN2C)N1C(=O)CN(C)c1ccccc1 |w:7,10,a:15|
+  CSmiles2: CCCCCCCC1SCC(C(O)=NC[C@@H]2COCCN2C)N1C(=O)CN(C)c1ccccc1
   InChI2: InChI=1S/C26H42N4O3S/c1-4-5-6-7-11-14-25-30(24(31)18-29(3)21-12-9-8-10-13-21)23(20-34-25)26(32)27-17-22-19-33-16-15-28(22)2/h8-10,12-13,22-23,25H,4-7,11,14-20H2,1-3H3,(H,27,32)/t22-,23?,25?/m1/s1
 Warning: CSmiles are different:
   CCCCCCCC1SCC(C(=O)NC[C@@H]2COCCN2C)N1C(=O)CN(C)c1ccccc1
-  CCCCCCCC1SCC(C(O)=NC[C@@H]2COCCN2C)N1C(=O)CN(C)c1ccccc1 |w:7,10,a:15|
+  CCCCCCCC1SCC(C(O)=NC[C@@H]2COCCN2C)N1C(=O)CN(C)c1ccccc1
 
   InChI key: KSPIFHKHPRKFHB-BJYSPHJKSA-N
 58:
@@ -47443,11 +47071,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)/C=C(\C)/C(=O)Nc1ccc(I)cc1Cl
   InChI1: InChI=1S/C28H36ClIN4O4S/c1-16(26(36)32-23-6-5-19(30)12-22(23)29)9-25(35)34-24(27(37)31-13-20-14-38-8-7-33(20)2)15-39-28(34)21-11-17-3-4-18(21)10-17/h5-6,9,12,17-18,20-21,24,28H,3-4,7-8,10-11,13-15H2,1-2H3,(H,31,37)(H,32,36)/b16-9+/t17?,18?,20-,21?,24?,28?/m1/s1
   Smiles2: C/C(/C(O)=NC1=C(Cl)C=C(I)C=C1)=C(\C(=O)N1C(SCC1(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])([H])C1([H])C2([H])CC([H])(C1)CC2)/[H] |w:17,20,35,37,40,a:25|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl |a:6,w:11,14,15,17,19|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl
   InChI2: InChI=1S/C28H36ClIN4O4S/c1-16(26(36)32-23-6-5-19(30)12-22(23)29)9-25(35)34-24(27(37)31-13-20-14-38-8-7-33(20)2)15-39-28(34)21-11-17-3-4-18(21)10-17/h5-6,9,12,17-18,20-21,24,28H,3-4,7-8,10-11,13-15H2,1-2H3,(H,31,37)(H,32,36)/b16-9+/t17?,18?,20-,21?,24?,28?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)/C=C(\C)/C(=O)Nc1ccc(I)cc1Cl
-  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl |a:6,w:11,14,15,17,19|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl
 
   InChI key: FFEKFXDASDNNBE-BLXYMFCKSA-N
 59:
@@ -47455,11 +47083,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CSc1[n]c2ccccc2[s]1
   InChI1: InChI=1S/C24H35N3O3S3/c1-3-4-5-6-7-12-22-27(19(15-31-22)23(30)25-17(2)13-14-28)21(29)16-32-24-26-18-10-8-9-11-20(18)33-24/h8-11,17,19,22,28H,3-7,12-16H2,1-2H3,(H,25,30)/t17-,19?,22?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CSC1SC2C(N=1)=CC=CC=2)(C(O)=N[C@@]([H])(CCO)C)[H])[H] |w:7,10,a:28|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CSc1[n]c2ccccc2[s]1 |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CSc1[n]c2ccccc2[s]1
   InChI2: InChI=1S/C24H35N3O3S3/c1-3-4-5-6-7-12-22-27(19(15-31-22)23(30)25-17(2)13-14-28)21(29)16-32-24-26-18-10-8-9-11-20(18)33-24/h8-11,17,19,22,28H,3-7,12-16H2,1-2H3,(H,25,30)/t17-,19?,22?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CSc1[n]c2ccccc2[s]1
-  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CSc1[n]c2ccccc2[s]1 |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CSc1[n]c2ccccc2[s]1
 
   InChI key: ZXQPPIPQKGRSQR-BWDFOLQRSA-N
 60:
@@ -47467,11 +47095,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CSc1c[n]c2ccccc2[n]1
   InChI1: InChI=1S/C24H26N4O3S2/c1-16(11-12-29)26-23(31)20-14-33-24(17-7-3-2-4-8-17)28(20)22(30)15-32-21-13-25-18-9-5-6-10-19(18)27-21/h2-10,13,16,20,24,29H,11-12,14-15H2,1H3,(H,26,31)/t16-,20?,24?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CSC1=NC2C(N=C1)=CC=CC=2)[H])([H])CCO |a:1,w:5,7|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CSc1c[n]c2ccccc2[n]1 |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CSc1c[n]c2ccccc2[n]1
   InChI2: InChI=1S/C24H26N4O3S2/c1-16(11-12-29)26-23(31)20-14-33-24(17-7-3-2-4-8-17)28(20)22(30)15-32-21-13-25-18-9-5-6-10-19(18)27-21/h2-10,13,16,20,24,29H,11-12,14-15H2,1H3,(H,26,31)/t16-,20?,24?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CSc1c[n]c2ccccc2[n]1
-  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CSc1c[n]c2ccccc2[n]1 |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CSc1c[n]c2ccccc2[n]1
 
   InChI key: UQBJTXPVKWCDIT-VIBJYCFESA-N
 61:
@@ -47479,11 +47107,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1c[n]c2ccccc2[n]1
   InChI1: InChI=1S/C27H35N5O3S2/c1-31-8-9-35-14-19(31)12-29-26(34)23-15-37-27(20-11-17-6-7-18(20)10-17)32(23)25(33)16-36-24-13-28-21-4-2-3-5-22(21)30-24/h2-5,13,17-20,23,27H,6-12,14-16H2,1H3,(H,29,34)/t17?,18?,19-,20?,23?,27?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CSC1=NC2C(N=C1)=CC=CC=2)[H] |a:2,w:12,14,18,20,23|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1c[n]c2ccccc2[n]1 |a:6,w:11,14,15,17,19|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1c[n]c2ccccc2[n]1
   InChI2: InChI=1S/C27H35N5O3S2/c1-31-8-9-35-14-19(31)12-29-26(34)23-15-37-27(20-11-17-6-7-18(20)10-17)32(23)25(33)16-36-24-13-28-21-4-2-3-5-22(21)30-24/h2-5,13,17-20,23,27H,6-12,14-16H2,1H3,(H,29,34)/t17?,18?,19-,20?,23?,27?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1c[n]c2ccccc2[n]1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1c[n]c2ccccc2[n]1 |a:6,w:11,14,15,17,19|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1c[n]c2ccccc2[n]1
 
   InChI key: IGYDZXNHLUPRAJ-AIAXURDESA-N
 62:
@@ -47491,11 +47119,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCN(C)Cc1ccc(F)c(Cl)c1
   InChI1: InChI=1S/C28H40ClFN4O3S/c1-32(15-19-4-6-24(30)23(29)13-19)8-7-26(35)34-25(27(36)31-14-21-16-37-10-9-33(21)2)17-38-28(34)22-12-18-3-5-20(22)11-18/h4,6,13,18,20-22,25,28H,3,5,7-12,14-17H2,1-2H3,(H,31,36)/t18?,20?,21-,22?,25?,28?/m1/s1
   Smiles2: CN(CC1=CC(Cl)=C(F)C=C1)CCC(=O)N1C(SCC1(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])([H])C1([H])C2([H])CC([H])(C1)CC2 |w:16,19,34,36,39,a:24|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCN(C)Cc1ccc(F)c(Cl)c1 |a:6,w:11,14,15,17,19|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCN(C)Cc1ccc(F)c(Cl)c1
   InChI2: InChI=1S/C28H40ClFN4O3S/c1-32(15-19-4-6-24(30)23(29)13-19)8-7-26(35)34-25(27(36)31-14-21-16-37-10-9-33(21)2)17-38-28(34)22-12-18-3-5-20(22)11-18/h4,6,13,18,20-22,25,28H,3,5,7-12,14-17H2,1-2H3,(H,31,36)/t18?,20?,21-,22?,25?,28?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCN(C)Cc1ccc(F)c(Cl)c1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCN(C)Cc1ccc(F)c(Cl)c1 |a:6,w:11,14,15,17,19|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCN(C)Cc1ccc(F)c(Cl)c1
 
   InChI key: QACRSNVPWVGFGC-SKWRKYIESA-N
 63:
@@ -47503,11 +47131,11 @@ Warning: CSmiles are different:
   CSmiles1: CN(Cc1ccc(F)c(Cl)c1)CCC(=O)N1C(CSC1CCCCCCC)C(=O)N[C@H](C)CCO
   InChI1: InChI=1S/C26H41ClFN3O3S/c1-4-5-6-7-8-9-25-31(23(18-35-25)26(34)29-19(2)13-15-32)24(33)12-14-30(3)17-20-10-11-22(28)21(27)16-20/h10-11,16,19,23,25,32H,4-9,12-15,17-18H2,1-3H3,(H,29,34)/t19-,23?,25?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CCN(CC1=CC(Cl)=C(F)C=C1)C)(C(O)=N[C@@]([H])(CCO)C)[H])[H] |w:7,10,a:30|
-  CSmiles2: CN(Cc1ccc(F)c(Cl)c1)CCC(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO |w:16,19,a:30|
+  CSmiles2: CN(Cc1ccc(F)c(Cl)c1)CCC(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO
   InChI2: InChI=1S/C26H41ClFN3O3S/c1-4-5-6-7-8-9-25-31(23(18-35-25)26(34)29-19(2)13-15-32)24(33)12-14-30(3)17-20-10-11-22(28)21(27)16-20/h10-11,16,19,23,25,32H,4-9,12-15,17-18H2,1-3H3,(H,29,34)/t19-,23?,25?/m1/s1
 Warning: CSmiles are different:
   CN(Cc1ccc(F)c(Cl)c1)CCC(=O)N1C(CSC1CCCCCCC)C(=O)N[C@H](C)CCO
-  CN(Cc1ccc(F)c(Cl)c1)CCC(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO |w:16,19,a:30|
+  CN(Cc1ccc(F)c(Cl)c1)CCC(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO
 
   InChI key: KZHSWEQNBPLUKG-KPSOWUDTSA-N
 64:
@@ -47515,11 +47143,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCc1cc(O)c(O)cc1
   InChI1: InChI=1S/C24H34N2O5S/c1-14(8-9-27)25-23(31)19-13-32-24(18-11-16-2-5-17(18)10-16)26(19)22(30)7-4-15-3-6-20(28)21(29)12-15/h3,6,12,14,16-19,24,27-29H,2,4-5,7-11,13H2,1H3,(H,25,31)/t14-,16?,17?,18?,19?,24?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CCC1=CC(O)=C(O)C=C1)[H])([H])CCO |a:1,w:5,7,11,13,16|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCc1ccc(O)c(O)c1 |a:1,w:8,11,12,14,16|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCc1ccc(O)c(O)c1
   InChI2: InChI=1S/C24H34N2O5S/c1-14(8-9-27)25-23(31)19-13-32-24(18-11-16-2-5-17(18)10-16)26(19)22(30)7-4-15-3-6-20(28)21(29)12-15/h3,6,12,14,16-19,24,27-29H,2,4-5,7-11,13H2,1H3,(H,25,31)/t14-,16?,17?,18?,19?,24?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCc1cc(O)c(O)cc1
-  C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCc1ccc(O)c(O)c1 |a:1,w:8,11,12,14,16|
+  C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCc1ccc(O)c(O)c1
 
   InChI key: WHVTZPXLKUKEIJ-FFPFEMQLSA-N
 65:
@@ -47527,11 +47155,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCN1c2ccccc2Sc2ccccc12
   InChI1: InChI=1S/C32H40N4O3S2/c1-34-14-15-39-19-23(34)18-33-31(38)27-20-40-32(24-17-21-10-11-22(24)16-21)36(27)30(37)12-13-35-25-6-2-4-8-28(25)41-29-9-5-3-7-26(29)35/h2-9,21-24,27,32H,10-20H2,1H3,(H,33,38)/t21?,22?,23-,24?,27?,32?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CCN1C2C(SC3C1=CC=CC=3)=CC=CC=2)[H] |a:2,w:12,14,18,20,23|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCN1c2ccccc2Sc2ccccc12 |a:6,w:11,14,15,17,19|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCN1c2ccccc2Sc2ccccc12
   InChI2: InChI=1S/C32H40N4O3S2/c1-34-14-15-39-19-23(34)18-33-31(38)27-20-40-32(24-17-21-10-11-22(24)16-21)36(27)30(37)12-13-35-25-6-2-4-8-28(25)41-29-9-5-3-7-26(29)35/h2-9,21-24,27,32H,10-20H2,1H3,(H,33,38)/t21?,22?,23-,24?,27?,32?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCN1c2ccccc2Sc2ccccc12
-  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCN1c2ccccc2Sc2ccccc12 |a:6,w:11,14,15,17,19|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCN1c2ccccc2Sc2ccccc12
 
   InChI key: LQLLTWOGMZTSRY-PFFNWXGLSA-N
 66:
@@ -47539,11 +47167,11 @@ Warning: CSmiles are different:
   CSmiles1: CN(CC(=O)N1C(CSC1C1CC2CC1CC2)C(=O)N[C@H](C)CCO)c1ccccc1
   InChI1: InChI=1S/C24H35N3O3S/c1-16(10-11-28)25-23(30)21-15-31-24(20-13-17-8-9-18(20)12-17)27(21)22(29)14-26(2)19-6-4-3-5-7-19/h3-7,16-18,20-21,24,28H,8-15H2,1-2H3,(H,25,30)/t16-,17?,18?,20?,21?,24?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CN(C1C=CC=CC=1)C)[H])([H])CCO |a:1,w:5,7,11,13,16|
-  CSmiles2: CN(CC(=O)N1C(CSC1C1CC2CC1CC2)C(O)=N[C@H](C)CCO)c1ccccc1 |w:6,9,10,12,14,a:20|
+  CSmiles2: CN(CC(=O)N1C(CSC1C1CC2CC1CC2)C(O)=N[C@H](C)CCO)c1ccccc1
   InChI2: InChI=1S/C24H35N3O3S/c1-16(10-11-28)25-23(30)21-15-31-24(20-13-17-8-9-18(20)12-17)27(21)22(29)14-26(2)19-6-4-3-5-7-19/h3-7,16-18,20-21,24,28H,8-15H2,1-2H3,(H,25,30)/t16-,17?,18?,20?,21?,24?/m1/s1
 Warning: CSmiles are different:
   CN(CC(=O)N1C(CSC1C1CC2CC1CC2)C(=O)N[C@H](C)CCO)c1ccccc1
-  CN(CC(=O)N1C(CSC1C1CC2CC1CC2)C(O)=N[C@H](C)CCO)c1ccccc1 |w:6,9,10,12,14,a:20|
+  CN(CC(=O)N1C(CSC1C1CC2CC1CC2)C(O)=N[C@H](C)CCO)c1ccccc1
 
   InChI key: FGUYKDXMAAMAGP-PMAXVCDESA-N
 67:
@@ -47551,11 +47179,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(=O)Nc1cc(Cl)ccc1Cl
   InChI1: InChI=1S/C25H33Cl2N3O4S/c1-14(8-9-31)28-24(34)21-13-35-25(18-11-15-2-3-16(18)10-15)30(21)23(33)7-6-22(32)29-20-12-17(26)4-5-19(20)27/h4-5,12,14-16,18,21,25,31H,2-3,6-11,13H2,1H3,(H,28,34)(H,29,32)/t14-,15?,16?,18?,21?,25?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CCC(O)=NC1=C(Cl)C=CC(Cl)=C1)[H])([H])CCO |a:1,w:5,7,11,13,16|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl |a:1,w:8,11,12,14,16|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl
   InChI2: InChI=1S/C25H33Cl2N3O4S/c1-14(8-9-31)28-24(34)21-13-35-25(18-11-15-2-3-16(18)10-15)30(21)23(33)7-6-22(32)29-20-12-17(26)4-5-19(20)27/h4-5,12,14-16,18,21,25,31H,2-3,6-11,13H2,1H3,(H,28,34)(H,29,32)/t14-,15?,16?,18?,21?,25?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(=O)Nc1cc(Cl)ccc1Cl
-  C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl |a:1,w:8,11,12,14,16|
+  C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl
 
   InChI key: CVUPIZFDXBRNSN-VYCAHIKESA-N
 68:
@@ -47563,11 +47191,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(=O)c1ccc(F)cc1F
   InChI1: InChI=1S/C25H32F2N2O4S/c1-14(8-9-30)28-24(33)21-13-34-25(19-11-15-2-3-16(19)10-15)29(21)23(32)7-6-22(31)18-5-4-17(26)12-20(18)27/h4-5,12,14-16,19,21,25,30H,2-3,6-11,13H2,1H3,(H,28,33)/t14-,15?,16?,19?,21?,25?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CCC(=O)C1=C(F)C=C(F)C=C1)[H])([H])CCO |a:1,w:5,7,11,13,16|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(=O)c1ccc(F)cc1F |a:1,w:8,11,12,14,16|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(=O)c1ccc(F)cc1F
   InChI2: InChI=1S/C25H32F2N2O4S/c1-14(8-9-30)28-24(33)21-13-34-25(19-11-15-2-3-16(19)10-15)29(21)23(32)7-6-22(31)18-5-4-17(26)12-20(18)27/h4-5,12,14-16,19,21,25,30H,2-3,6-11,13H2,1H3,(H,28,33)/t14-,15?,16?,19?,21?,25?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(=O)c1ccc(F)cc1F
-  C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(=O)c1ccc(F)cc1F |a:1,w:8,11,12,14,16|
+  C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(=O)c1ccc(F)cc1F
 
   InChI key: LVAWSSWQRWGMTP-FNGVTBPXSA-N
 69:
@@ -47575,11 +47203,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CC1CCCC1OCc1ccccc1
   InChI1: InChI=1S/C29H42N2O4S/c1-19(12-13-32)30-28(34)25-18-36-29(24-15-21-10-11-22(24)14-21)31(25)27(33)16-23-8-5-9-26(23)35-17-20-6-3-2-4-7-20/h2-4,6-7,19,21-26,29,32H,5,8-18H2,1H3,(H,30,34)/t19-,21?,22?,23?,24?,25?,26?,29?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CC1(C(OCC2C=CC=CC=2)([H])CCC1)[H])[H])([H])CCO |a:1,w:5,7,11,13,16,24,25|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CC1CCCC1OCc1ccccc1 |a:1,w:8,11,12,14,16,23,27|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CC1CCCC1OCc1ccccc1
   InChI2: InChI=1S/C29H42N2O4S/c1-19(12-13-32)30-28(34)25-18-36-29(24-15-21-10-11-22(24)14-21)31(25)27(33)16-23-8-5-9-26(23)35-17-20-6-3-2-4-7-20/h2-4,6-7,19,21-26,29,32H,5,8-18H2,1H3,(H,30,34)/t19-,21?,22?,23?,24?,25?,26?,29?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CC1CCCC1OCc1ccccc1
-  C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CC1CCCC1OCc1ccccc1 |a:1,w:8,11,12,14,16,23,27|
+  C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CC1CCCC1OCc1ccccc1
 
   InChI key: REGWORJICILUGQ-QPYKFXGFSA-N
 70:
@@ -47587,11 +47215,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CCCCSc1ccc(Cl)cc1
   InChI1: InChI=1S/C27H34ClN3O3S2/c1-30-14-15-34-18-22(30)17-29-26(33)24-19-36-27(20-7-3-2-4-8-20)31(24)25(32)9-5-6-16-35-23-12-10-21(28)11-13-23/h2-4,7-8,10-13,22,24,27H,5-6,9,14-19H2,1H3,(H,29,33)/t22-,24?,27?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CCCCSC1C=CC(Cl)=CC=1)[H] |a:2,w:12,14|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCCCSc1ccc(Cl)cc1 |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCCCSc1ccc(Cl)cc1
   InChI2: InChI=1S/C27H34ClN3O3S2/c1-30-14-15-34-18-22(30)17-29-26(33)24-19-36-27(20-7-3-2-4-8-20)31(24)25(32)9-5-6-16-35-23-12-10-21(28)11-13-23/h2-4,7-8,10-13,22,24,27H,5-6,9,14-19H2,1H3,(H,29,33)/t22-,24?,27?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CCCCSc1ccc(Cl)cc1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCCCSc1ccc(Cl)cc1 |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCCCSc1ccc(Cl)cc1
 
   InChI key: RLBKRQRZDCTPAS-PCHNOXPDSA-N
 71:
@@ -47599,11 +47227,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CSc1c[n]c2ccccc2[n]1
   InChI1: InChI=1S/C27H39N5O3S2/c1-3-4-5-6-7-12-26-32(23(18-37-26)27(34)29-15-20-17-35-14-13-31(20)2)25(33)19-36-24-16-28-21-10-8-9-11-22(21)30-24/h8-11,16,20,23,26H,3-7,12-15,17-19H2,1-2H3,(H,29,34)/t20-,23?,26?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CSC1=NC2C(N=C1)=CC=CC=2)(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])[H] |w:7,10,a:30|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CSc1c[n]c2ccccc2[n]1 |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CSc1c[n]c2ccccc2[n]1
   InChI2: InChI=1S/C27H39N5O3S2/c1-3-4-5-6-7-12-26-32(23(18-37-26)27(34)29-15-20-17-35-14-13-31(20)2)25(33)19-36-24-16-28-21-10-8-9-11-22(21)30-24/h8-11,16,20,23,26H,3-7,12-15,17-19H2,1-2H3,(H,29,34)/t20-,23?,26?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CSc1c[n]c2ccccc2[n]1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CSc1c[n]c2ccccc2[n]1 |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CSc1c[n]c2ccccc2[n]1
 
   InChI key: ZCPYLBRYCUBQIN-GZSFQLOGSA-N
 72:
@@ -47611,11 +47239,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCCCSc1ccc(Cl)cc1
   InChI1: InChI=1S/C28H40ClN3O3S2/c1-31-11-12-35-17-22(31)16-30-27(34)25-18-37-28(24-15-19-5-6-20(24)14-19)32(25)26(33)4-2-3-13-36-23-9-7-21(29)8-10-23/h7-10,19-20,22,24-25,28H,2-6,11-18H2,1H3,(H,30,34)/t19?,20?,22-,24?,25?,28?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CCCCSC1C=CC(Cl)=CC=1)[H] |a:2,w:12,14,18,20,23|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CCC2C3)N1C(=O)CCCCSc1ccc(Cl)cc1 |a:6,w:11,14,15,17,20|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CCC2C3)N1C(=O)CCCCSc1ccc(Cl)cc1
   InChI2: InChI=1S/C28H40ClN3O3S2/c1-31-11-12-35-17-22(31)16-30-27(34)25-18-37-28(24-15-19-5-6-20(24)14-19)32(25)26(33)4-2-3-13-36-23-9-7-21(29)8-10-23/h7-10,19-20,22,24-25,28H,2-6,11-18H2,1H3,(H,30,34)/t19?,20?,22-,24?,25?,28?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCCCSc1ccc(Cl)cc1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CCC2C3)N1C(=O)CCCCSc1ccc(Cl)cc1 |a:6,w:11,14,15,17,20|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CCC2C3)N1C(=O)CCCCSc1ccc(Cl)cc1
 
   InChI key: ZQDOJRDYDHFVQC-WTBUGWTRSA-N
 73:
@@ -47623,11 +47251,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(=O)Nc1cc(Cl)ccc1Cl
   InChI1: InChI=1S/C27H36Cl2N4O4S/c1-32-8-9-37-14-19(32)13-30-26(36)23-15-38-27(20-11-16-2-3-17(20)10-16)33(23)25(35)7-6-24(34)31-22-12-18(28)4-5-21(22)29/h4-5,12,16-17,19-20,23,27H,2-3,6-11,13-15H2,1H3,(H,30,36)(H,31,34)/t16?,17?,19-,20?,23?,27?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CCC(O)=NC1=C(Cl)C=CC(Cl)=C1)[H] |a:2,w:12,14,18,20,23|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl |a:6,w:11,14,15,17,19|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl
   InChI2: InChI=1S/C27H36Cl2N4O4S/c1-32-8-9-37-14-19(32)13-30-26(36)23-15-38-27(20-11-16-2-3-17(20)10-16)33(23)25(35)7-6-24(34)31-22-12-18(28)4-5-21(22)29/h4-5,12,16-17,19-20,23,27H,2-3,6-11,13-15H2,1H3,(H,30,36)(H,31,34)/t16?,17?,19-,20?,23?,27?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(=O)Nc1cc(Cl)ccc1Cl
-  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl |a:6,w:11,14,15,17,19|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl
 
   InChI key: DHRUEWPZPRZLOY-QROGWOIPSA-N
 74:
@@ -47635,11 +47263,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CNC(=O)Cc1c[nH]c2ccccc12
   InChI1: InChI=1S/C27H36N4O4S/c1-16(8-9-32)30-26(35)23-15-36-27(21-11-17-6-7-18(21)10-17)31(23)25(34)14-29-24(33)12-19-13-28-22-5-3-2-4-20(19)22/h2-5,13,16-18,21,23,27-28,32H,6-12,14-15H2,1H3,(H,29,33)(H,30,35)/t16-,17?,18?,21?,23?,27?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CN=C(O)CC1C2C(NC=1)=CC=CC=2)[H])([H])CCO |a:1,w:5,7,11,13,16|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc12 |a:1,w:8,11,12,14,16|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc12
   InChI2: InChI=1S/C27H36N4O4S/c1-16(8-9-32)30-26(35)23-15-36-27(21-11-17-6-7-18(21)10-17)31(23)25(34)14-29-24(33)12-19-13-28-22-5-3-2-4-20(19)22/h2-5,13,16-18,21,23,27-28,32H,6-12,14-15H2,1H3,(H,29,33)(H,30,35)/t16-,17?,18?,21?,23?,27?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CNC(=O)Cc1c[nH]c2ccccc12
-  C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc12 |a:1,w:8,11,12,14,16|
+  C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc12
 
   InChI key: HFEHUSUYDVJIJF-SXBQQAOBSA-N
 75:
@@ -47647,11 +47275,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1[n]c2ccccc2[s]1
   InChI1: InChI=1S/C26H34N4O3S3/c1-29-8-9-33-13-18(29)12-27-24(32)21-14-34-25(19-11-16-6-7-17(19)10-16)30(21)23(31)15-35-26-28-20-4-2-3-5-22(20)36-26/h2-5,16-19,21,25H,6-15H2,1H3,(H,27,32)/t16?,17?,18-,19?,21?,25?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CSC1SC2C(N=1)=CC=CC=2)[H] |a:2,w:12,14,18,20,23|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1[n]c2ccccc2[s]1 |a:6,w:11,14,15,17,19|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1[n]c2ccccc2[s]1
   InChI2: InChI=1S/C26H34N4O3S3/c1-29-8-9-33-13-18(29)12-27-24(32)21-14-34-25(19-11-16-6-7-17(19)10-16)30(21)23(31)15-35-26-28-20-4-2-3-5-22(20)36-26/h2-5,16-19,21,25H,6-15H2,1H3,(H,27,32)/t16?,17?,18-,19?,21?,25?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1[n]c2ccccc2[s]1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1[n]c2ccccc2[s]1 |a:6,w:11,14,15,17,19|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CSc1[n]c2ccccc2[s]1
 
   InChI key: XSXZOZWBEQZNNB-SSHGTUBGSA-N
 76:
@@ -47659,11 +47287,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CSc1[n]c2ccccc2[s]1
   InChI1: InChI=1S/C26H38N4O3S3/c1-3-4-5-6-7-12-24-30(23(31)18-35-26-28-20-10-8-9-11-22(20)36-26)21(17-34-24)25(32)27-15-19-16-33-14-13-29(19)2/h8-11,19,21,24H,3-7,12-18H2,1-2H3,(H,27,32)/t19-,21?,24?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CSC1SC2C(N=1)=CC=CC=2)(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])[H] |w:7,10,a:29|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CSc1[n]c2ccccc2[s]1 |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CSc1[n]c2ccccc2[s]1
   InChI2: InChI=1S/C26H38N4O3S3/c1-3-4-5-6-7-12-24-30(23(31)18-35-26-28-20-10-8-9-11-22(20)36-26)21(17-34-24)25(32)27-15-19-16-33-14-13-29(19)2/h8-11,19,21,24H,3-7,12-18H2,1-2H3,(H,27,32)/t19-,21?,24?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CSc1[n]c2ccccc2[s]1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CSc1[n]c2ccccc2[s]1 |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CSc1[n]c2ccccc2[s]1
 
   InChI key: ZCHVJZHCVHLSCC-JVIIGWRGSA-N
 77:
@@ -47671,11 +47299,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CSc1c[n]c2ccccc2[n]1
   InChI1: InChI=1S/C26H29N5O3S2/c1-30-11-12-34-15-19(30)13-28-25(33)22-16-36-26(18-7-3-2-4-8-18)31(22)24(32)17-35-23-14-27-20-9-5-6-10-21(20)29-23/h2-10,14,19,22,26H,11-13,15-17H2,1H3,(H,28,33)/t19-,22?,26?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CSC1=NC2C(N=C1)=CC=CC=2)[H] |a:2,w:12,14|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CSc1c[n]c2ccccc2[n]1 |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CSc1c[n]c2ccccc2[n]1
   InChI2: InChI=1S/C26H29N5O3S2/c1-30-11-12-34-15-19(30)13-28-25(33)22-16-36-26(18-7-3-2-4-8-18)31(22)24(32)17-35-23-14-27-20-9-5-6-10-21(20)29-23/h2-10,14,19,22,26H,11-13,15-17H2,1H3,(H,28,33)/t19-,22?,26?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CSc1c[n]c2ccccc2[n]1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CSc1c[n]c2ccccc2[n]1 |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CSc1c[n]c2ccccc2[n]1
 
   InChI key: GPMDOOBSTJTMKZ-XMCZHJCFSA-N
 78:
@@ -47683,11 +47311,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CCC=C
   InChI1: InChI=1S/C20H36N2O3S/c1-4-6-8-9-10-12-19-22(18(24)11-7-5-2)17(15-26-19)20(25)21-16(3)13-14-23/h5,16-17,19,23H,2,4,6-15H2,1,3H3,(H,21,25)/t16-,17?,19?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CCC=C)(C(O)=N[C@@]([H])(CCO)C)[H])[H] |w:7,10,a:21|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCC=C |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCC=C
   InChI2: InChI=1S/C20H36N2O3S/c1-4-6-8-9-10-12-19-22(18(24)11-7-5-2)17(15-26-19)20(25)21-16(3)13-14-23/h5,16-17,19,23H,2,4,6-15H2,1,3H3,(H,21,25)/t16-,17?,19?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CCC=C
-  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCC=C |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCC=C
 
   InChI key: TXYHIVTZYOLFTA-LRYGQEGESA-N
 79:
@@ -47695,11 +47323,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)/C=C(\C)/C(=O)Nc1ccc(I)cc1Cl
   InChI1: InChI=1S/C28H40ClIN4O4S/c1-4-5-6-7-8-9-26-34(24(18-39-26)28(37)31-16-21-17-38-13-12-33(21)3)25(35)14-19(2)27(36)32-23-11-10-20(30)15-22(23)29/h10-11,14-15,21,24,26H,4-9,12-13,16-18H2,1-3H3,(H,31,37)(H,32,36)/b19-14+/t21-,24?,26?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)/C(=C(/C(O)=NC1=C(Cl)C=C(I)C=C1)\C)/[H])(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])[H] |w:7,10,a:33|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl
   InChI2: InChI=1S/C28H40ClIN4O4S/c1-4-5-6-7-8-9-26-34(24(18-39-26)28(37)31-16-21-17-38-13-12-33(21)3)25(35)14-19(2)27(36)32-23-11-10-20(30)15-22(23)29/h10-11,14-15,21,24,26H,4-9,12-13,16-18H2,1-3H3,(H,31,37)(H,32,36)/b19-14+/t21-,24?,26?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)/C=C(\C)/C(=O)Nc1ccc(I)cc1Cl
-  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)/C=C(\C)/C(O)=Nc1ccc(I)cc1Cl
 
   InChI key: UXKDFKAMXZADLP-MLROPPHRSA-N
 80:
@@ -47707,11 +47335,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CCc1ccc(O)c(O)c1
   InChI1: InChI=1S/C24H38N2O5S/c1-3-4-5-6-7-8-23-26(19(16-32-23)24(31)25-17(2)13-14-27)22(30)12-10-18-9-11-20(28)21(29)15-18/h9,11,15,17,19,23,27-29H,3-8,10,12-14,16H2,1-2H3,(H,25,31)/t17-,19?,23?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CCC1=CC(O)=C(O)C=C1)(C(O)=N[C@@]([H])(CCO)C)[H])[H] |w:7,10,a:27|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCc1ccc(O)c(O)c1 |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCc1ccc(O)c(O)c1
   InChI2: InChI=1S/C24H38N2O5S/c1-3-4-5-6-7-8-23-26(19(16-32-23)24(31)25-17(2)13-14-27)22(30)12-10-18-9-11-20(28)21(29)15-18/h9,11,15,17,19,23,27-29H,3-8,10,12-14,16H2,1-2H3,(H,25,31)/t17-,19?,23?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CCc1ccc(O)c(O)c1
-  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCc1ccc(O)c(O)c1 |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCc1ccc(O)c(O)c1
 
   InChI key: XQKWHGBBVYJKOW-IMHYJWESSA-N
 81:
@@ -47719,11 +47347,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CC1CCCC1OCc1ccccc1
   InChI1: InChI=1S/C31H45N3O4S/c1-33-12-13-37-19-25(33)17-32-30(36)27-20-39-31(26-15-22-10-11-23(26)14-22)34(27)29(35)16-24-8-5-9-28(24)38-18-21-6-3-2-4-7-21/h2-4,6-7,22-28,31H,5,8-20H2,1H3,(H,32,36)/t22?,23?,24?,25-,26?,27?,28?,31?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CC1(C(OCC2C=CC=CC=2)([H])CCC1)[H])[H] |a:2,w:12,14,18,20,23,31,32|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CC1CCCC1OCc1ccccc1 |a:6,w:11,14,15,17,19,26,30|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CC1CCCC1OCc1ccccc1
   InChI2: InChI=1S/C31H45N3O4S/c1-33-12-13-37-19-25(33)17-32-30(36)27-20-39-31(26-15-22-10-11-23(26)14-22)34(27)29(35)16-24-8-5-9-28(24)38-18-21-6-3-2-4-7-21/h2-4,6-7,22-28,31H,5,8-20H2,1H3,(H,32,36)/t22?,23?,24?,25-,26?,27?,28?,31?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CC1CCCC1OCc1ccccc1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CC1CCCC1OCc1ccccc1 |a:6,w:11,14,15,17,19,26,30|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CC1CCCC1OCc1ccccc1
 
   InChI key: LDFVKVJMGWBZAX-QATLLPFYSA-N
 82:
@@ -47731,11 +47359,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CC1CCCC1OCc1ccccc1
   InChI1: InChI=1S/C28H36N2O4S/c1-20(15-16-31)29-27(33)24-19-35-28(22-11-6-3-7-12-22)30(24)26(32)17-23-13-8-14-25(23)34-18-21-9-4-2-5-10-21/h2-7,9-12,20,23-25,28,31H,8,13-19H2,1H3,(H,29,33)/t20-,23?,24?,25?,28?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CC1(C(OCC2C=CC=CC=2)([H])CCC1)[H])[H])([H])CCO |a:1,w:5,7,20,21|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CC1CCCC1OCc1ccccc1 |a:1,w:8,11,22,26|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CC1CCCC1OCc1ccccc1
   InChI2: InChI=1S/C28H36N2O4S/c1-20(15-16-31)29-27(33)24-19-35-28(22-11-6-3-7-12-22)30(24)26(32)17-23-13-8-14-25(23)34-18-21-9-4-2-5-10-21/h2-7,9-12,20,23-25,28,31H,8,13-19H2,1H3,(H,29,33)/t20-,23?,24?,25?,28?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CC1CCCC1OCc1ccccc1
-  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CC1CCCC1OCc1ccccc1 |a:1,w:8,11,22,26|
+  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CC1CCCC1OCc1ccccc1
 
   InChI key: IWWPVKVWCQOOCJ-DZKAJJGSSA-N
 83:
@@ -47743,11 +47371,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CCN1c2ccccc2Sc2ccccc12
   InChI1: InChI=1S/C32H44N4O3S2/c1-3-4-5-6-7-16-31-36(27(23-40-31)32(38)33-21-24-22-39-20-19-34(24)2)30(37)17-18-35-25-12-8-10-14-28(25)41-29-15-11-9-13-26(29)35/h8-15,24,27,31H,3-7,16-23H2,1-2H3,(H,33,38)/t24-,27?,31?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CCN1C2C(SC3C1=CC=CC=3)=CC=CC=2)(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])[H] |w:7,10,a:34|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCN1c2ccccc2Sc2ccccc12 |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCN1c2ccccc2Sc2ccccc12
   InChI2: InChI=1S/C32H44N4O3S2/c1-3-4-5-6-7-16-31-36(27(23-40-31)32(38)33-21-24-22-39-20-19-34(24)2)30(37)17-18-35-25-12-8-10-14-28(25)41-29-15-11-9-13-26(29)35/h8-15,24,27,31H,3-7,16-23H2,1-2H3,(H,33,38)/t24-,27?,31?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CCN1c2ccccc2Sc2ccccc12
-  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCN1c2ccccc2Sc2ccccc12 |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCN1c2ccccc2Sc2ccccc12
 
   InChI key: DKLQMYDVNNQIEB-ABSJTJJKSA-N
 84:
@@ -47755,11 +47383,11 @@ Warning: CSmiles are different:
   CSmiles1: CN(CC(=O)N1C(CSC1CCCCCCC)C(=O)N[C@H](C)CCO)CC
   InChI1: InChI=1S/C20H39N3O3S/c1-5-7-8-9-10-11-19-23(18(25)14-22(4)6-2)17(15-27-19)20(26)21-16(3)12-13-24/h16-17,19,24H,5-15H2,1-4H3,(H,21,26)/t16-,17?,19?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CN(CC)C)(C(O)=N[C@@]([H])(CCO)C)[H])[H] |w:7,10,a:22|
-  CSmiles2: CN(CC(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO)CC |w:6,9,a:20|
+  CSmiles2: CN(CC(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO)CC
   InChI2: InChI=1S/C20H39N3O3S/c1-5-7-8-9-10-11-19-23(18(25)14-22(4)6-2)17(15-27-19)20(26)21-16(3)12-13-24/h16-17,19,24H,5-15H2,1-4H3,(H,21,26)/t16-,17?,19?/m1/s1
 Warning: CSmiles are different:
   CN(CC(=O)N1C(CSC1CCCCCCC)C(=O)N[C@H](C)CCO)CC
-  CN(CC(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO)CC |w:6,9,a:20|
+  CN(CC(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO)CC
 
   InChI key: VZDPSAWFDBNUAX-LRYGQEGESA-N
 85:
@@ -47767,11 +47395,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCc1cc(O)c(O)cc1
   InChI1: InChI=1S/C26H37N3O5S/c1-28-8-9-34-14-19(28)13-27-25(33)21-15-35-26(20-11-17-2-5-18(20)10-17)29(21)24(32)7-4-16-3-6-22(30)23(31)12-16/h3,6,12,17-21,26,30-31H,2,4-5,7-11,13-15H2,1H3,(H,27,33)/t17?,18?,19-,20?,21?,26?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CCC1=CC(O)=C(O)C=C1)[H] |a:2,w:12,14,18,20,23|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCc1cc(O)c(O)cc1 |a:6,w:11,14,15,17,19|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCc1cc(O)c(O)cc1
   InChI2: InChI=1S/C26H37N3O5S/c1-28-8-9-34-14-19(28)13-27-25(33)21-15-35-26(20-11-17-2-5-18(20)10-17)29(21)24(32)7-4-16-3-6-22(30)23(31)12-16/h3,6,12,17-21,26,30-31H,2,4-5,7-11,13-15H2,1H3,(H,27,33)/t17?,18?,19-,20?,21?,26?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCc1cc(O)c(O)cc1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCc1cc(O)c(O)cc1 |a:6,w:11,14,15,17,19|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCc1cc(O)c(O)cc1
 
   InChI key: RTDLFCNGTKFROT-ZFYAIWPMSA-N
 86:
@@ -47779,11 +47407,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CSc1c[n]c2ccccc2[n]1
   InChI1: InChI=1S/C25H36N4O3S2/c1-3-4-5-6-7-12-24-29(21(16-34-24)25(32)27-18(2)13-14-30)23(31)17-33-22-15-26-19-10-8-9-11-20(19)28-22/h8-11,15,18,21,24,30H,3-7,12-14,16-17H2,1-2H3,(H,27,32)/t18-,21?,24?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CSC1=NC2C(N=C1)=CC=CC=2)(C(O)=N[C@@]([H])(CCO)C)[H])[H] |w:7,10,a:29|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CSc1c[n]c2ccccc2[n]1 |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CSc1c[n]c2ccccc2[n]1
   InChI2: InChI=1S/C25H36N4O3S2/c1-3-4-5-6-7-12-24-29(21(16-34-24)25(32)27-18(2)13-14-30)23(31)17-33-22-15-26-19-10-8-9-11-20(19)28-22/h8-11,15,18,21,24,30H,3-7,12-14,16-17H2,1-2H3,(H,27,32)/t18-,21?,24?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CSc1c[n]c2ccccc2[n]1
-  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CSc1c[n]c2ccccc2[n]1 |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CSc1c[n]c2ccccc2[n]1
 
   InChI key: ZCMUDPQLPYXHGP-ZGYBWILLSA-N
 87:
@@ -47791,11 +47419,11 @@ Warning: CSmiles are different:
   CSmiles1: CCN(C)CC(=O)N1C(SCC1C(=O)NC[C@@H]1COCCN1C)c1ccccc1
   InChI1: InChI=1S/C21H32N4O3S/c1-4-23(2)13-19(26)25-18(15-29-21(25)16-8-6-5-7-9-16)20(27)22-12-17-14-28-11-10-24(17)3/h5-9,17-18,21H,4,10-15H2,1-3H3,(H,22,27)/t17-,18?,21?/m1/s1
   Smiles2: CCN(CC(=O)N1C(SCC1(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])([H])C1C=CC=CC=1)C |w:7,10,a:15|
-  CSmiles2: CCN(C)CC(=O)N1C(SCC1C(O)=NC[C@@H]1COCCN1C)c1ccccc1 |w:8,11,a:16|
+  CSmiles2: CCN(C)CC(=O)N1C(SCC1C(O)=NC[C@@H]1COCCN1C)c1ccccc1
   InChI2: InChI=1S/C21H32N4O3S/c1-4-23(2)13-19(26)25-18(15-29-21(25)16-8-6-5-7-9-16)20(27)22-12-17-14-28-11-10-24(17)3/h5-9,17-18,21H,4,10-15H2,1-3H3,(H,22,27)/t17-,18?,21?/m1/s1
 Warning: CSmiles are different:
   CCN(C)CC(=O)N1C(SCC1C(=O)NC[C@@H]1COCCN1C)c1ccccc1
-  CCN(C)CC(=O)N1C(SCC1C(O)=NC[C@@H]1COCCN1C)c1ccccc1 |w:8,11,a:16|
+  CCN(C)CC(=O)N1C(SCC1C(O)=NC[C@@H]1COCCN1C)c1ccccc1
 
   InChI key: QSQYETRISVYFNJ-MPQSDHOMSA-N
 88:
@@ -47803,11 +47431,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CNC(=O)Cc1c[nH]c2ccccc12
   InChI1: InChI=1S/C29H43N5O4S/c1-3-4-5-6-7-12-28-34(25(20-39-28)29(37)32-17-22-19-38-14-13-33(22)2)27(36)18-31-26(35)15-21-16-30-24-11-9-8-10-23(21)24/h8-11,16,22,25,28,30H,3-7,12-15,17-20H2,1-2H3,(H,31,35)(H,32,37)/t22-,25?,28?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CN=C(O)CC1C2C(NC=1)=CC=CC=2)(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])[H] |w:7,10,a:32|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc12 |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc12
   InChI2: InChI=1S/C29H43N5O4S/c1-3-4-5-6-7-12-28-34(25(20-39-28)29(37)32-17-22-19-38-14-13-33(22)2)27(36)18-31-26(35)15-21-16-30-24-11-9-8-10-23(21)24/h8-11,16,22,25,28,30H,3-7,12-15,17-20H2,1-2H3,(H,31,35)(H,32,37)/t22-,25?,28?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CNC(=O)Cc1c[nH]c2ccccc12
-  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc12 |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc12
 
   InChI key: NXGGPAMWEXMTFK-WQYTUBPHSA-N
 89:
@@ -47815,11 +47443,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CCc1ccc(O)c(O)c1
   InChI1: InChI=1S/C25H31N3O5S/c1-27-11-12-33-15-19(27)14-26-24(32)20-16-34-25(18-5-3-2-4-6-18)28(20)23(31)10-8-17-7-9-21(29)22(30)13-17/h2-7,9,13,19-20,25,29-30H,8,10-12,14-16H2,1H3,(H,26,32)/t19-,20?,25?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CCC1=CC(O)=C(O)C=C1)[H] |a:2,w:12,14|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCc1ccc(O)c(O)c1 |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCc1ccc(O)c(O)c1
   InChI2: InChI=1S/C25H31N3O5S/c1-27-11-12-33-15-19(27)14-26-24(32)20-16-34-25(18-5-3-2-4-6-18)28(20)23(31)10-8-17-7-9-21(29)22(30)13-17/h2-7,9,13,19-20,25,29-30H,8,10-12,14-16H2,1H3,(H,26,32)/t19-,20?,25?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CCc1ccc(O)c(O)c1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCc1ccc(O)c(O)c1 |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCc1ccc(O)c(O)c1
 
   InChI key: OOXPFNLBPSVVPJ-USEFPYCQSA-N
 90:
@@ -47827,11 +47455,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CCC=C
   InChI1: InChI=1S/C22H39N3O3S/c1-4-6-8-9-10-12-21-25(20(26)11-7-5-2)19(17-29-21)22(27)23-15-18-16-28-14-13-24(18)3/h5,18-19,21H,2,4,6-17H2,1,3H3,(H,23,27)/t18-,19?,21?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CCC=C)(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])[H] |w:7,10,a:22|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCC=C |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCC=C
   InChI2: InChI=1S/C22H39N3O3S/c1-4-6-8-9-10-12-21-25(20(26)11-7-5-2)19(17-29-21)22(27)23-15-18-16-28-14-13-24(18)3/h5,18-19,21H,2,4,6-17H2,1,3H3,(H,23,27)/t18-,19?,21?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CCC=C
-  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCC=C |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCC=C
 
   InChI key: UTUMIFWPNRFVAW-LWEYNCJUSA-N
 91:
@@ -47839,11 +47467,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CCCc1ccccc1
   InChI1: InChI=1S/C24H30N2O3S/c1-18(15-16-27)25-23(29)21-17-30-24(20-12-6-3-7-13-20)26(21)22(28)14-8-11-19-9-4-2-5-10-19/h2-7,9-10,12-13,18,21,24,27H,8,11,14-17H2,1H3,(H,25,29)/t18-,21?,24?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CCCC1C=CC=CC=1)[H])([H])CCO |a:1,w:5,7|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCCc1ccccc1 |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCCc1ccccc1
   InChI2: InChI=1S/C24H30N2O3S/c1-18(15-16-27)25-23(29)21-17-30-24(20-12-6-3-7-13-20)26(21)22(28)14-8-11-19-9-4-2-5-10-19/h2-7,9-10,12-13,18,21,24,27H,8,11,14-17H2,1H3,(H,25,29)/t18-,21?,24?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CCCc1ccccc1
-  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCCc1ccccc1 |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCCc1ccccc1
 
   InChI key: ULBLCZQFZRASOT-ZGYBWILLSA-N
 92:
@@ -47851,11 +47479,11 @@ Warning: CSmiles are different:
   CSmiles1: CN(CC(=O)N1C(CSC1CCCCCCC)C(=O)N[C@H](C)CCO)c1ccccc1
   InChI1: InChI=1S/C24H39N3O3S/c1-4-5-6-7-11-14-23-27(21(18-31-23)24(30)25-19(2)15-16-28)22(29)17-26(3)20-12-9-8-10-13-20/h8-10,12-13,19,21,23,28H,4-7,11,14-18H2,1-3H3,(H,25,30)/t19-,21?,23?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CN(C1C=CC=CC=1)C)(C(O)=N[C@@]([H])(CCO)C)[H])[H] |w:7,10,a:26|
-  CSmiles2: CN(CC(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO)c1ccccc1 |w:6,9,a:20|
+  CSmiles2: CN(CC(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO)c1ccccc1
   InChI2: InChI=1S/C24H39N3O3S/c1-4-5-6-7-11-14-23-27(21(18-31-23)24(30)25-19(2)15-16-28)22(29)17-26(3)20-12-9-8-10-13-20/h8-10,12-13,19,21,23,28H,4-7,11,14-18H2,1-3H3,(H,25,30)/t19-,21?,23?/m1/s1
 Warning: CSmiles are different:
   CN(CC(=O)N1C(CSC1CCCCCCC)C(=O)N[C@H](C)CCO)c1ccccc1
-  CN(CC(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO)c1ccccc1 |w:6,9,a:20|
+  CN(CC(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO)c1ccccc1
 
   InChI key: RJBZYRJZHSVANO-VWRAKTAISA-N
 93:
@@ -47863,11 +47491,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CCC=C
   InChI1: InChI=1S/C19H26N2O3S/c1-3-4-10-17(23)21-16(18(24)20-14(2)11-12-22)13-25-19(21)15-8-6-5-7-9-15/h3,5-9,14,16,19,22H,1,4,10-13H2,2H3,(H,20,24)/t14-,16?,19?/m1/s1
   Smiles2: C=CCCC(=O)N1C(SCC1(C(O)=N[C@@]([H])(CCO)C)[H])([H])C1C=CC=CC=1 |w:7,10,a:14|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCC=C |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCC=C
   InChI2: InChI=1S/C19H26N2O3S/c1-3-4-10-17(23)21-16(18(24)20-14(2)11-12-22)13-25-19(21)15-8-6-5-7-9-15/h3,5-9,14,16,19,22H,1,4,10-13H2,2H3,(H,20,24)/t14-,16?,19?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CCC=C
-  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCC=C |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCC=C
 
   InChI key: QCQBVZAOCBSKQQ-ICXUMSERSA-N
 94:
@@ -47875,11 +47503,11 @@ Warning: CSmiles are different:
   CSmiles1: CN(Cc1ccc(F)c(Cl)c1)CCC(=O)N1C(SCC1C(=O)N[C@H](C)CCO)C1CC2CC1CC2
   InChI1: InChI=1S/C26H37ClFN3O3S/c1-16(8-10-32)29-25(34)23-15-35-26(20-12-17-3-5-19(20)11-17)31(23)24(33)7-9-30(2)14-18-4-6-22(28)21(27)13-18/h4,6,13,16-17,19-20,23,26,32H,3,5,7-12,14-15H2,1-2H3,(H,29,34)/t16-,17?,19?,20?,23?,26?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CCN(CC1=CC(Cl)=C(F)C=C1)C)[H])([H])CCO |a:1,w:5,7,11,13,16|
-  CSmiles2: CN(Cc1ccc(F)c(Cl)c1)CCC(=O)N1C(CSC1C1CC2CCC1C2)C(O)=N[C@H](C)CCO |w:16,19,20,22,25,a:30|
+  CSmiles2: CN(Cc1ccc(F)c(Cl)c1)CCC(=O)N1C(CSC1C1CC2CCC1C2)C(O)=N[C@H](C)CCO
   InChI2: InChI=1S/C26H37ClFN3O3S/c1-16(8-10-32)29-25(34)23-15-35-26(20-12-17-3-5-19(20)11-17)31(23)24(33)7-9-30(2)14-18-4-6-22(28)21(27)13-18/h4,6,13,16-17,19-20,23,26,32H,3,5,7-12,14-15H2,1-2H3,(H,29,34)/t16-,17?,19?,20?,23?,26?/m1/s1
 Warning: CSmiles are different:
   CN(Cc1ccc(F)c(Cl)c1)CCC(=O)N1C(SCC1C(=O)N[C@H](C)CCO)C1CC2CC1CC2
-  CN(Cc1ccc(F)c(Cl)c1)CCC(=O)N1C(CSC1C1CC2CCC1C2)C(O)=N[C@H](C)CCO |w:16,19,20,22,25,a:30|
+  CN(Cc1ccc(F)c(Cl)c1)CCC(=O)N1C(CSC1C1CC2CCC1C2)C(O)=N[C@H](C)CCO
 
   InChI key: URXBAEYPBBFPPT-YLWDFHBPSA-N
 95:
@@ -47887,11 +47515,11 @@ Warning: CSmiles are different:
   CSmiles1: C/C(=C\C(=O)N1C(CSC1CCCCCCC)C(=O)N[C@H](C)CCO)/C(=O)Nc1ccc(I)cc1Cl
   InChI1: InChI=1S/C26H37ClIN3O4S/c1-4-5-6-7-8-9-24-31(22(16-36-24)26(35)29-18(3)12-13-32)23(33)14-17(2)25(34)30-21-11-10-19(28)15-20(21)27/h10-11,14-15,18,22,24,32H,4-9,12-13,16H2,1-3H3,(H,29,35)(H,30,34)/b17-14+/t18-,22?,24?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)/C(=C(/C(O)=NC1=C(Cl)C=C(I)C=C1)\C)/[H])(C(O)=N[C@@]([H])(CCO)C)[H])[H] |w:7,10,a:32|
-  CSmiles2: C/C(=C\C(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl |w:6,9,a:20|
+  CSmiles2: C/C(=C\C(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl
   InChI2: InChI=1S/C26H37ClIN3O4S/c1-4-5-6-7-8-9-24-31(22(16-36-24)26(35)29-18(3)12-13-32)23(33)14-17(2)25(34)30-21-11-10-19(28)15-20(21)27/h10-11,14-15,18,22,24,32H,4-9,12-13,16H2,1-3H3,(H,29,35)(H,30,34)/b17-14+/t18-,22?,24?/m1/s1
 Warning: CSmiles are different:
   C/C(=C\C(=O)N1C(CSC1CCCCCCC)C(=O)N[C@H](C)CCO)/C(=O)Nc1ccc(I)cc1Cl
-  C/C(=C\C(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl |w:6,9,a:20|
+  C/C(=C\C(=O)N1C(CSC1CCCCCCC)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl
 
   InChI key: VTFKZGRNPZXKII-USDOQTMHSA-N
 96:
@@ -47899,11 +47527,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CCC(=O)Nc1cc(Cl)ccc1Cl
   InChI1: InChI=1S/C25H37Cl2N3O4S/c1-3-4-5-6-7-8-24-30(21(16-35-24)25(34)28-17(2)13-14-31)23(33)12-11-22(32)29-20-15-18(26)9-10-19(20)27/h9-10,15,17,21,24,31H,3-8,11-14,16H2,1-2H3,(H,28,34)(H,29,32)/t17-,21?,24?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CCC(O)=NC1=C(Cl)C=CC(Cl)=C1)(C(O)=N[C@@]([H])(CCO)C)[H])[H] |w:7,10,a:30|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl
   InChI2: InChI=1S/C25H37Cl2N3O4S/c1-3-4-5-6-7-8-24-30(21(16-35-24)25(34)28-17(2)13-14-31)23(33)12-11-22(32)29-20-15-18(26)9-10-19(20)27/h9-10,15,17,21,24,31H,3-8,11-14,16H2,1-2H3,(H,28,34)(H,29,32)/t17-,21?,24?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CCC(=O)Nc1cc(Cl)ccc1Cl
-  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl
 
   InChI key: RWVOETSYXCNEEW-XTKODWKTSA-N
 97:
@@ -47911,11 +47539,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CCC(=O)Nc1cc(Cl)ccc1Cl
   InChI1: InChI=1S/C27H40Cl2N4O4S/c1-3-4-5-6-7-8-26-33(23(18-38-26)27(36)30-16-20-17-37-14-13-32(20)2)25(35)12-11-24(34)31-22-15-19(28)9-10-21(22)29/h9-10,15,20,23,26H,3-8,11-14,16-18H2,1-2H3,(H,30,36)(H,31,34)/t20-,23?,26?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CCC(O)=NC1=C(Cl)C=CC(Cl)=C1)(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])[H] |w:7,10,a:31|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl
   InChI2: InChI=1S/C27H40Cl2N4O4S/c1-3-4-5-6-7-8-26-33(23(18-38-26)27(36)30-16-20-17-37-14-13-32(20)2)25(35)12-11-24(34)31-22-15-19(28)9-10-21(22)29/h9-10,15,20,23,26H,3-8,11-14,16-18H2,1-2H3,(H,30,36)(H,31,34)/t20-,23?,26?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CCC(=O)Nc1cc(Cl)ccc1Cl
-  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl
 
   InChI key: ACGSCPZOBSOSFR-GZSFQLOGSA-N
 98:
@@ -47923,11 +47551,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC=C
   InChI1: InChI=1S/C20H32N2O3S/c1-3-4-5-18(24)22-17(19(25)21-13(2)8-9-23)12-26-20(22)16-11-14-6-7-15(16)10-14/h3,13-17,20,23H,1,4-12H2,2H3,(H,21,25)/t13-,14?,15?,16?,17?,20?/m1/s1
   Smiles2: C=CCCC(=O)N1C(SCC1(C(O)=N[C@@]([H])(CCO)C)[H])([H])C1([H])C2([H])CC([H])(C1)CC2 |w:7,10,22,24,27,a:14|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC=C |a:1,w:8,11,12,14,16|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC=C
   InChI2: InChI=1S/C20H32N2O3S/c1-3-4-5-18(24)22-17(19(25)21-13(2)8-9-23)12-26-20(22)16-11-14-6-7-15(16)10-14/h3,13-17,20,23H,1,4-12H2,2H3,(H,21,25)/t13-,14?,15?,16?,17?,20?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC=C
-  C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC=C |a:1,w:8,11,12,14,16|
+  C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC=C
 
   InChI key: WZRHMJNYAYISSS-ZQVUSRCWSA-N
 99:
@@ -47935,11 +47563,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CNC(=O)Cc1c[nH]c2ccccc21
   InChI1: InChI=1S/C28H33N5O4S/c1-32-11-12-37-17-21(32)15-31-27(36)24-18-38-28(19-7-3-2-4-8-19)33(24)26(35)16-30-25(34)13-20-14-29-23-10-6-5-9-22(20)23/h2-10,14,21,24,28-29H,11-13,15-18H2,1H3,(H,30,34)(H,31,36)/t21-,24?,28?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CN=C(O)CC1C2C(NC=1)=CC=CC=2)[H] |a:2,w:12,14|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc21 |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc21
   InChI2: InChI=1S/C28H33N5O4S/c1-32-11-12-37-17-21(32)15-31-27(36)24-18-38-28(19-7-3-2-4-8-19)33(24)26(35)16-30-25(34)13-20-14-29-23-10-6-5-9-22(20)23/h2-10,14,21,24,28-29H,11-13,15-18H2,1H3,(H,30,34)(H,31,36)/t21-,24?,28?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CNC(=O)Cc1c[nH]c2ccccc21
-  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc21 |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc21
 
   InChI key: REBVVQOZURHPHA-ILUYOPMWSA-N
 100:
@@ -47947,11 +47575,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CSc1[n]c2ccccc2[s]1
   InChI1: InChI=1S/C25H28N4O3S3/c1-28-11-12-32-14-18(28)13-26-23(31)20-15-33-24(17-7-3-2-4-8-17)29(20)22(30)16-34-25-27-19-9-5-6-10-21(19)35-25/h2-10,18,20,24H,11-16H2,1H3,(H,26,31)/t18-,20?,24?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CSC1SC2C(N=1)=CC=CC=2)[H] |a:2,w:12,14|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CSc1[n]c2ccccc2[s]1 |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CSc1[n]c2ccccc2[s]1
   InChI2: InChI=1S/C25H28N4O3S3/c1-28-11-12-32-14-18(28)13-26-23(31)20-15-33-24(17-7-3-2-4-8-17)29(20)22(30)16-34-25-27-19-9-5-6-10-21(19)35-25/h2-10,18,20,24H,11-16H2,1H3,(H,26,31)/t18-,20?,24?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CSc1[n]c2ccccc2[s]1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CSc1[n]c2ccccc2[s]1 |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CSc1[n]c2ccccc2[s]1
 
   InChI key: MFJFVDLRCVBLGW-NWKXHEKXSA-N
 101:
@@ -47959,11 +47587,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CCN1c2ccccc2Sc2ccccc12
   InChI1: InChI=1S/C31H34N4O3S2/c1-33-17-18-38-20-23(33)19-32-30(37)26-21-39-31(22-9-3-2-4-10-22)35(26)29(36)15-16-34-24-11-5-7-13-27(24)40-28-14-8-6-12-25(28)34/h2-14,23,26,31H,15-21H2,1H3,(H,32,37)/t23-,26?,31?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CCN1C2C(SC3C1=CC=CC=3)=CC=CC=2)[H] |a:2,w:12,14|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCN1c2ccccc2Sc2ccccc12 |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCN1c2ccccc2Sc2ccccc12
   InChI2: InChI=1S/C31H34N4O3S2/c1-33-17-18-38-20-23(33)19-32-30(37)26-21-39-31(22-9-3-2-4-10-22)35(26)29(36)15-16-34-24-11-5-7-13-27(24)40-28-14-8-6-12-25(28)34/h2-14,23,26,31H,15-21H2,1H3,(H,32,37)/t23-,26?,31?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CCN1c2ccccc2Sc2ccccc12
-  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCN1c2ccccc2Sc2ccccc12 |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCN1c2ccccc2Sc2ccccc12
 
   InChI key: ZSVGOWNOUSDSFM-VGTIGFSRSA-N
 102:
@@ -47971,11 +47599,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CCC(=O)Nc1cc(Cl)ccc1Cl
   InChI1: InChI=1S/C26H30Cl2N4O4S/c1-31-11-12-36-15-19(31)14-29-25(35)22-16-37-26(17-5-3-2-4-6-17)32(22)24(34)10-9-23(33)30-21-13-18(27)7-8-20(21)28/h2-8,13,19,22,26H,9-12,14-16H2,1H3,(H,29,35)(H,30,33)/t19-,22?,26?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CCC(O)=NC1=C(Cl)C=CC(Cl)=C1)[H] |a:2,w:12,14|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl
   InChI2: InChI=1S/C26H30Cl2N4O4S/c1-31-11-12-36-15-19(31)14-29-25(35)22-16-37-26(17-5-3-2-4-6-17)32(22)24(34)10-9-23(33)30-21-13-18(27)7-8-20(21)28/h2-8,13,19,22,26H,9-12,14-16H2,1H3,(H,29,35)(H,30,33)/t19-,22?,26?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CCC(=O)Nc1cc(Cl)ccc1Cl
-  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCC(O)=Nc1cc(Cl)ccc1Cl
 
   InChI key: DAVQASFEONUYIC-XMCZHJCFSA-N
 103:
@@ -47983,11 +47611,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CCCCSc1ccc(Cl)cc1
   InChI1: InChI=1S/C28H44ClN3O3S2/c1-3-4-5-6-7-11-27-32(26(33)10-8-9-18-36-24-14-12-22(29)13-15-24)25(21-37-27)28(34)30-19-23-20-35-17-16-31(23)2/h12-15,23,25,27H,3-11,16-21H2,1-2H3,(H,30,34)/t23-,25?,27?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CCCCSC1C=CC(Cl)=CC=1)(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])[H] |w:7,10,a:30|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCCCSc1ccc(Cl)cc1 |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCCCSc1ccc(Cl)cc1
   InChI2: InChI=1S/C28H44ClN3O3S2/c1-3-4-5-6-7-11-27-32(26(33)10-8-9-18-36-24-14-12-22(29)13-15-24)25(21-37-27)28(34)30-19-23-20-35-17-16-31(23)2/h12-15,23,25,27H,3-11,16-21H2,1-2H3,(H,30,34)/t23-,25?,27?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CCCCSc1ccc(Cl)cc1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCCCSc1ccc(Cl)cc1 |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCCCSc1ccc(Cl)cc1
 
   InChI key: WUOSWJOIGSFKLC-ZZTIFVTDSA-N
 104:
@@ -47995,11 +47623,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CCCCSc1ccc(Cl)cc1
   InChI1: InChI=1S/C25H31ClN2O3S2/c1-18(14-15-29)27-24(31)22-17-33-25(19-7-3-2-4-8-19)28(22)23(30)9-5-6-16-32-21-12-10-20(26)11-13-21/h2-4,7-8,10-13,18,22,25,29H,5-6,9,14-17H2,1H3,(H,27,31)/t18-,22?,25?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CCCCSC1C=CC(Cl)=CC=1)[H])([H])CCO |a:1,w:5,7|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCCCSc1ccc(Cl)cc1 |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCCCSc1ccc(Cl)cc1
   InChI2: InChI=1S/C25H31ClN2O3S2/c1-18(14-15-29)27-24(31)22-17-33-25(19-7-3-2-4-8-19)28(22)23(30)9-5-6-16-32-21-12-10-20(26)11-13-21/h2-4,7-8,10-13,18,22,25,29H,5-6,9,14-17H2,1H3,(H,27,31)/t18-,22?,25?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CCCCSc1ccc(Cl)cc1
-  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCCCSc1ccc(Cl)cc1 |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCCCSc1ccc(Cl)cc1
 
   InChI key: CPNOAIODCJJEPI-KJIJUEMSSA-N
 105:
@@ -48007,11 +47635,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CC1CCCC1OCc1ccccc1
   InChI1: InChI=1S/C29H46N2O4S/c1-3-4-5-6-10-16-28-31(25(21-36-28)29(34)30-22(2)17-18-32)27(33)19-24-14-11-15-26(24)35-20-23-12-8-7-9-13-23/h7-9,12-13,22,24-26,28,32H,3-6,10-11,14-21H2,1-2H3,(H,30,34)/t22-,24?,25?,26?,28?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CC1(C(OCC2C=CC=CC=2)([H])CCC1)[H])(C(O)=N[C@@]([H])(CCO)C)[H])[H] |w:7,10,15,16,a:33|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CC1CCCC1OCc1ccccc1 |a:1,w:8,11,23,27|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CC1CCCC1OCc1ccccc1
   InChI2: InChI=1S/C29H46N2O4S/c1-3-4-5-6-10-16-28-31(25(21-36-28)29(34)30-22(2)17-18-32)27(33)19-24-14-11-15-26(24)35-20-23-12-8-7-9-13-23/h7-9,12-13,22,24-26,28,32H,3-6,10-11,14-21H2,1-2H3,(H,30,34)/t22-,24?,25?,26?,28?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CC1CCCC1OCc1ccccc1
-  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CC1CCCC1OCc1ccccc1 |a:1,w:8,11,23,27|
+  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CC1CCCC1OCc1ccccc1
 
   InChI key: SIIDMMSKBQKRGE-LQTFFERDSA-N
 106:
@@ -48019,11 +47647,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCN1c2ccccc2Sc2ccccc12
   InChI1: InChI=1S/C30H37N3O3S2/c1-19(13-15-34)31-29(36)25-18-37-30(22-17-20-10-11-21(22)16-20)33(25)28(35)12-14-32-23-6-2-4-8-26(23)38-27-9-5-3-7-24(27)32/h2-9,19-22,25,30,34H,10-18H2,1H3,(H,31,36)/t19-,20?,21?,22?,25?,30?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CCN1C2C(SC3C1=CC=CC=3)=CC=CC=2)[H])([H])CCO |a:1,w:5,7,11,13,16|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCN1c2ccccc2Sc2ccccc12 |a:1,w:8,11,12,14,16|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCN1c2ccccc2Sc2ccccc12
   InChI2: InChI=1S/C30H37N3O3S2/c1-19(13-15-34)31-29(36)25-18-37-30(22-17-20-10-11-21(22)16-20)33(25)28(35)12-14-32-23-6-2-4-8-26(23)38-27-9-5-3-7-24(27)32/h2-9,19-22,25,30,34H,10-18H2,1H3,(H,31,36)/t19-,20?,21?,22?,25?,30?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCN1c2ccccc2Sc2ccccc12
-  C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCN1c2ccccc2Sc2ccccc12 |a:1,w:8,11,12,14,16|
+  C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCN1c2ccccc2Sc2ccccc12
 
   InChI key: KBIQSOXEDSEQPM-JPWKTWOVSA-N
 107:
@@ -48031,11 +47659,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CCC(=O)c1ccc(F)cc1F
   InChI1: InChI=1S/C25H36F2N2O4S/c1-3-4-5-6-7-8-24-29(21(16-34-24)25(33)28-17(2)13-14-30)23(32)12-11-22(31)19-10-9-18(26)15-20(19)27/h9-10,15,17,21,24,30H,3-8,11-14,16H2,1-2H3,(H,28,33)/t17-,21?,24?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CCC(=O)C1=C(F)C=C(F)C=C1)(C(O)=N[C@@]([H])(CCO)C)[H])[H] |w:7,10,a:29|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCC(=O)c1ccc(F)cc1F |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCC(=O)c1ccc(F)cc1F
   InChI2: InChI=1S/C25H36F2N2O4S/c1-3-4-5-6-7-8-24-29(21(16-34-24)25(33)28-17(2)13-14-30)23(32)12-11-22(31)19-10-9-18(26)15-20(19)27/h9-10,15,17,21,24,30H,3-8,11-14,16H2,1-2H3,(H,28,33)/t17-,21?,24?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CCC(=O)c1ccc(F)cc1F
-  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCC(=O)c1ccc(F)cc1F |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCC(=O)c1ccc(F)cc1F
 
   InChI key: FDKFOEKAMJCOBY-XTKODWKTSA-N
 108:
@@ -48043,11 +47671,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CCC(=O)c1ccc(F)cc1F
   InChI1: InChI=1S/C24H26F2N2O4S/c1-15(11-12-29)27-23(32)20-14-33-24(16-5-3-2-4-6-16)28(20)22(31)10-9-21(30)18-8-7-17(25)13-19(18)26/h2-8,13,15,20,24,29H,9-12,14H2,1H3,(H,27,32)/t15-,20?,24?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CCC(=O)C1=C(F)C=C(F)C=C1)[H])([H])CCO |a:1,w:5,7|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCC(=O)c1ccc(F)cc1F |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCC(=O)c1ccc(F)cc1F
   InChI2: InChI=1S/C24H26F2N2O4S/c1-15(11-12-29)27-23(32)20-14-33-24(16-5-3-2-4-6-16)28(20)22(31)10-9-21(30)18-8-7-17(25)13-19(18)26/h2-8,13,15,20,24,29H,9-12,14H2,1H3,(H,27,32)/t15-,20?,24?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CCC(=O)c1ccc(F)cc1F
-  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCC(=O)c1ccc(F)cc1F |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCC(=O)c1ccc(F)cc1F
 
   InChI key: WRFHLJFYQVUBFW-URIDEBFRSA-N
 109:
@@ -48055,11 +47683,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CCC=C
   InChI1: InChI=1S/C21H29N3O3S/c1-3-4-10-19(25)24-18(15-28-21(24)16-8-6-5-7-9-16)20(26)22-13-17-14-27-12-11-23(17)2/h3,5-9,17-18,21H,1,4,10-15H2,2H3,(H,22,26)/t17-,18?,21?/m1/s1
   Smiles2: C=CCCC(=O)N1C(SCC1(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])([H])C1C=CC=CC=1 |w:7,10,a:15|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCC=C |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCC=C
   InChI2: InChI=1S/C21H29N3O3S/c1-3-4-10-19(25)24-18(15-28-21(24)16-8-6-5-7-9-16)20(26)22-13-17-14-27-12-11-23(17)2/h3,5-9,17-18,21H,1,4,10-15H2,2H3,(H,22,26)/t17-,18?,21?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CCC=C
-  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCC=C |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCC=C
 
   InChI key: HTVQQWZKNPUONB-MPQSDHOMSA-N
 110:
@@ -48067,11 +47695,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CCN1c2ccccc2Sc2ccccc12
   InChI1: InChI=1S/C29H31N3O3S2/c1-20(16-18-33)30-28(35)24-19-36-29(21-9-3-2-4-10-21)32(24)27(34)15-17-31-22-11-5-7-13-25(22)37-26-14-8-6-12-23(26)31/h2-14,20,24,29,33H,15-19H2,1H3,(H,30,35)/t20-,24?,29?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CCN1C2C(SC3C1=CC=CC=3)=CC=CC=2)[H])([H])CCO |a:1,w:5,7|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCN1c2ccccc2Sc2ccccc12 |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCN1c2ccccc2Sc2ccccc12
   InChI2: InChI=1S/C29H31N3O3S2/c1-20(16-18-33)30-28(35)24-19-36-29(21-9-3-2-4-10-21)32(24)27(34)15-17-31-22-11-5-7-13-25(22)37-26-14-8-6-12-23(26)31/h2-14,20,24,29,33H,15-19H2,1H3,(H,30,35)/t20-,24?,29?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CCN1c2ccccc2Sc2ccccc12
-  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCN1c2ccccc2Sc2ccccc12 |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CCN1c2ccccc2Sc2ccccc12
 
   InChI key: GFZQOTDOOZKUQH-PUQHLDJVSA-N
 111:
@@ -48079,11 +47707,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CCC(=O)c1ccc(F)cc1F
   InChI1: InChI=1S/C26H29F2N3O4S/c1-30-11-12-35-15-19(30)14-29-25(34)22-16-36-26(17-5-3-2-4-6-17)31(22)24(33)10-9-23(32)20-8-7-18(27)13-21(20)28/h2-8,13,19,22,26H,9-12,14-16H2,1H3,(H,29,34)/t19-,22?,26?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CCC(=O)C1=C(F)C=C(F)C=C1)[H] |a:2,w:12,14|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCC(=O)c1ccc(F)cc1F |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCC(=O)c1ccc(F)cc1F
   InChI2: InChI=1S/C26H29F2N3O4S/c1-30-11-12-35-15-19(30)14-29-25(34)22-16-36-26(17-5-3-2-4-6-17)31(22)24(33)10-9-23(32)20-8-7-18(27)13-21(20)28/h2-8,13,19,22,26H,9-12,14-16H2,1H3,(H,29,34)/t19-,22?,26?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CCC(=O)c1ccc(F)cc1F
-  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCC(=O)c1ccc(F)cc1F |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CCC(=O)c1ccc(F)cc1F
 
   InChI key: HRKUXWMZCFRURI-XMCZHJCFSA-N
 112:
@@ -48091,11 +47719,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CCCCSc1ccc(Cl)cc1
   InChI1: InChI=1S/C26H41ClN2O3S2/c1-3-4-5-6-7-11-25-29(23(19-34-25)26(32)28-20(2)16-17-30)24(31)10-8-9-18-33-22-14-12-21(27)13-15-22/h12-15,20,23,25,30H,3-11,16-19H2,1-2H3,(H,28,32)/t20-,23?,25?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CCCCSC1C=CC(Cl)=CC=1)(C(O)=N[C@@]([H])(CCO)C)[H])[H] |w:7,10,a:29|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCCCSc1ccc(Cl)cc1 |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCCCSc1ccc(Cl)cc1
   InChI2: InChI=1S/C26H41ClN2O3S2/c1-3-4-5-6-7-11-25-29(23(19-34-25)26(32)28-20(2)16-17-30)24(31)10-8-9-18-33-22-14-12-21(27)13-15-22/h12-15,20,23,25,30H,3-11,16-19H2,1-2H3,(H,28,32)/t20-,23?,25?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CCCCSc1ccc(Cl)cc1
-  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCCCSc1ccc(Cl)cc1 |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CCCCSc1ccc(Cl)cc1
 
   InChI key: FHDRWJWDXCZYPD-LQRWPSFBSA-N
 113:
@@ -48103,11 +47731,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CNC(=O)Cc1c[nH]c2ccccc12
   InChI1: InChI=1S/C27H40N4O4S/c1-3-4-5-6-7-12-26-31(23(18-36-26)27(35)30-19(2)13-14-32)25(34)17-29-24(33)15-20-16-28-22-11-9-8-10-21(20)22/h8-11,16,19,23,26,28,32H,3-7,12-15,17-18H2,1-2H3,(H,29,33)(H,30,35)/t19-,23?,26?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CN=C(O)CC1C2C(NC=1)=CC=CC=2)(C(O)=N[C@@]([H])(CCO)C)[H])[H] |w:7,10,a:31|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc21 |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc21
   InChI2: InChI=1S/C27H40N4O4S/c1-3-4-5-6-7-12-26-31(23(18-36-26)27(35)30-19(2)13-14-32)25(34)17-29-24(33)15-20-16-28-22-11-9-8-10-21(20)22/h8-11,16,19,23,26,28,32H,3-7,12-15,17-18H2,1-2H3,(H,29,33)(H,30,35)/t19-,23?,26?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(CCCCCCC)N1C(=O)CNC(=O)Cc1c[nH]c2ccccc12
-  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc21 |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(CCCCCCC)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc21
 
   InChI key: JGMRYPQEBYKNAE-ZNHZFFOWSA-N
 114:
@@ -48115,11 +47743,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CC1CCCC1OCc1ccccc1
   InChI1: InChI=1S/C30H39N3O4S/c1-32-15-16-36-20-25(32)18-31-29(35)26-21-38-30(23-11-6-3-7-12-23)33(26)28(34)17-24-13-8-14-27(24)37-19-22-9-4-2-5-10-22/h2-7,9-12,24-27,30H,8,13-21H2,1H3,(H,31,35)/t24?,25-,26?,27?,30?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CC1(C(OCC2C=CC=CC=2)([H])CCC1)[H])[H] |a:2,w:12,14,27,28|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CC1CCCC1OCc1ccccc1 |a:6,w:11,14,25,29|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CC1CCCC1OCc1ccccc1
   InChI2: InChI=1S/C30H39N3O4S/c1-32-15-16-36-20-25(32)18-31-29(35)26-21-38-30(23-11-6-3-7-12-23)33(26)28(34)17-24-13-8-14-27(24)37-19-22-9-4-2-5-10-22/h2-7,9-12,24-27,30H,8,13-21H2,1H3,(H,31,35)/t24?,25-,26?,27?,30?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CC1CCCC1OCc1ccccc1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CC1CCCC1OCc1ccccc1 |a:6,w:11,14,25,29|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(c2ccccc2)N1C(=O)CC1CCCC1OCc1ccccc1
 
   InChI key: SYGDHJRAIJULQO-OPOCCEJUSA-N
 115:
@@ -48127,11 +47755,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCCc1ccccc1
   InChI1: InChI=1S/C25H36N2O3S/c1-17(12-13-28)26-24(30)22-16-31-25(21-15-19-10-11-20(21)14-19)27(22)23(29)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,17,19-22,25,28H,5,8-16H2,1H3,(H,26,30)/t17-,19?,20?,21?,22?,25?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CCCC1C=CC=CC=1)[H])([H])CCO |a:1,w:5,7,11,13,16|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCCc1ccccc1 |a:1,w:8,11,12,14,16|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCCc1ccccc1
   InChI2: InChI=1S/C25H36N2O3S/c1-17(12-13-28)26-24(30)22-16-31-25(21-15-19-10-11-20(21)14-19)27(22)23(29)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,17,19-22,25,28H,5,8-16H2,1H3,(H,26,30)/t17-,19?,20?,21?,22?,25?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCCc1ccccc1
-  C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCCc1ccccc1 |a:1,w:8,11,12,14,16|
+  C[C@H](CCO)N=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCCc1ccccc1
 
   InChI key: MHJBMSBCSQFGBJ-BXGJSNLUSA-N
 116:
@@ -48139,11 +47767,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(=O)c1ccc(F)cc1F
   InChI1: InChI=1S/C27H35F2N3O4S/c1-31-8-9-36-14-19(31)13-30-26(35)23-15-37-27(21-11-16-2-3-17(21)10-16)32(23)25(34)7-6-24(33)20-5-4-18(28)12-22(20)29/h4-5,12,16-17,19,21,23,27H,2-3,6-11,13-15H2,1H3,(H,30,35)/t16?,17?,19-,21?,23?,27?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1([H])C2([H])CC([H])(C1)CC2)C(=O)CCC(=O)C1=C(F)C=C(F)C=C1)[H] |a:2,w:12,14,18,20,23|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(=O)c1ccc(F)cc1F |a:6,w:11,14,15,17,19|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(=O)c1ccc(F)cc1F
   InChI2: InChI=1S/C27H35F2N3O4S/c1-31-8-9-36-14-19(31)13-30-26(35)23-15-37-27(21-11-16-2-3-17(21)10-16)32(23)25(34)7-6-24(33)20-5-4-18(28)12-22(20)29/h4-5,12,16-17,19,21,23,27H,2-3,6-11,13-15H2,1H3,(H,30,35)/t16?,17?,19-,21?,23?,27?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(=O)c1ccc(F)cc1F
-  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(=O)c1ccc(F)cc1F |a:6,w:11,14,15,17,19|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC(=O)c1ccc(F)cc1F
 
   InChI key: GCDUVMQJMIRDKX-OACSMNLISA-N
 117:
@@ -48151,11 +47779,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CCCc1ccccc1
   InChI1: InChI=1S/C27H43N3O3S/c1-3-4-5-6-10-16-26-30(25(31)15-11-14-22-12-8-7-9-13-22)24(21-34-26)27(32)28-19-23-20-33-18-17-29(23)2/h7-9,12-13,23-24,26H,3-6,10-11,14-21H2,1-2H3,(H,28,32)/t23-,24?,26?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CCCC1C=CC=CC=1)(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])[H] |w:7,10,a:27|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCCc1ccccc1 |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCCc1ccccc1
   InChI2: InChI=1S/C27H43N3O3S/c1-3-4-5-6-10-16-26-30(25(31)15-11-14-22-12-8-7-9-13-22)24(21-34-26)27(32)28-19-23-20-33-18-17-29(23)2/h7-9,12-13,23-24,26H,3-6,10-11,14-21H2,1-2H3,(H,28,32)/t23-,24?,26?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CCCc1ccccc1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCCc1ccccc1 |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCCc1ccccc1
 
   InChI key: MHXWNBMRAJBKGY-LPXOAACNSA-N
 118:
@@ -48163,11 +47791,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CC1CCCC1OCc1ccccc1
   InChI1: InChI=1S/C31H49N3O4S/c1-3-4-5-6-10-16-30-34(27(23-39-30)31(36)32-20-26-22-37-18-17-33(26)2)29(35)19-25-14-11-15-28(25)38-21-24-12-8-7-9-13-24/h7-9,12-13,25-28,30H,3-6,10-11,14-23H2,1-2H3,(H,32,36)/t25?,26-,27?,28?,30?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CC1(C(OCC2C=CC=CC=2)([H])CCC1)[H])(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])[H] |w:7,10,15,16,a:34|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CC1CCCC1OCc1ccccc1 |a:6,w:11,14,26,30|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CC1CCCC1OCc1ccccc1
   InChI2: InChI=1S/C31H49N3O4S/c1-3-4-5-6-10-16-30-34(27(23-39-30)31(36)32-20-26-22-37-18-17-33(26)2)29(35)19-25-14-11-15-28(25)38-21-24-12-8-7-9-13-24/h7-9,12-13,25-28,30H,3-6,10-11,14-23H2,1-2H3,(H,32,36)/t25?,26-,27?,28?,30?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CC1CCCC1OCc1ccccc1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CC1CCCC1OCc1ccccc1 |a:6,w:11,14,26,30|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CC1CCCC1OCc1ccccc1
 
   InChI key: MIJPSMNMVKOOFE-QONZVYENSA-N
 119:
@@ -48175,11 +47803,11 @@ Warning: CSmiles are different:
   CSmiles1: C/C(=C\C(=O)N1C(CSC1c1ccccc1)C(=O)N[C@H](C)CCO)/C(=O)Nc1ccc(I)cc1Cl
   InChI1: InChI=1S/C25H27ClIN3O4S/c1-15(23(33)29-20-9-8-18(27)13-19(20)26)12-22(32)30-21(24(34)28-16(2)10-11-31)14-35-25(30)17-6-4-3-5-7-17/h3-9,12-13,16,21,25,31H,10-11,14H2,1-2H3,(H,28,34)(H,29,33)/b15-12+/t16-,21?,25?/m1/s1
   Smiles2: C/C(/C(O)=NC1=C(Cl)C=C(I)C=C1)=C(\C(=O)N1C(SCC1(C(O)=N[C@@]([H])(CCO)C)[H])([H])C1C=CC=CC=1)/[H] |w:17,20,a:24|
-  CSmiles2: C/C(=C\C(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl |w:6,9,a:19|
+  CSmiles2: C/C(=C\C(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl
   InChI2: InChI=1S/C25H27ClIN3O4S/c1-15(23(33)29-20-9-8-18(27)13-19(20)26)12-22(32)30-21(24(34)28-16(2)10-11-31)14-35-25(30)17-6-4-3-5-7-17/h3-9,12-13,16,21,25,31H,10-11,14H2,1-2H3,(H,28,34)(H,29,33)/b15-12+/t16-,21?,25?/m1/s1
 Warning: CSmiles are different:
   C/C(=C\C(=O)N1C(CSC1c1ccccc1)C(=O)N[C@H](C)CCO)/C(=O)Nc1ccc(I)cc1Cl
-  C/C(=C\C(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl |w:6,9,a:19|
+  C/C(=C\C(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl
 
   InChI key: ZPHHJLZPDGCBET-VXSQCJTMSA-N
 120:
@@ -48187,11 +47815,11 @@ Warning: CSmiles are different:
   CSmiles1: CCN(C)CC(=O)N1C(SCC1C(=O)NC[C@@H]1COCCN1C)C1CC2CC1CC2
   InChI1: InChI=1S/C22H38N4O3S/c1-4-24(2)12-20(27)26-19(21(28)23-11-17-13-29-8-7-25(17)3)14-30-22(26)18-10-15-5-6-16(18)9-15/h15-19,22H,4-14H2,1-3H3,(H,23,28)/t15?,16?,17-,18?,19?,22?/m1/s1
   Smiles2: CCN(CC(=O)N1C(SCC1(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])([H])C1([H])C2([H])CC([H])(C1)CC2)C |w:7,10,25,27,30,a:15|
-  CSmiles2: CCN(C)CC(=O)N1C(SCC1C(O)=NC[C@@H]1COCCN1C)C1CC2CC1CC2 |w:8,11,23,25,27,a:16|
+  CSmiles2: CCN(C)CC(=O)N1C(SCC1C(O)=NC[C@@H]1COCCN1C)C1CC2CC1CC2
   InChI2: InChI=1S/C22H38N4O3S/c1-4-24(2)12-20(27)26-19(21(28)23-11-17-13-29-8-7-25(17)3)14-30-22(26)18-10-15-5-6-16(18)9-15/h15-19,22H,4-14H2,1-3H3,(H,23,28)/t15?,16?,17-,18?,19?,22?/m1/s1
 Warning: CSmiles are different:
   CCN(C)CC(=O)N1C(SCC1C(=O)NC[C@@H]1COCCN1C)C1CC2CC1CC2
-  CCN(C)CC(=O)N1C(SCC1C(O)=NC[C@@H]1COCCN1C)C1CC2CC1CC2 |w:8,11,23,25,27,a:16|
+  CCN(C)CC(=O)N1C(SCC1C(O)=NC[C@@H]1COCCN1C)C1CC2CC1CC2
 
   InChI key: XNBQUNBCKJJHKC-DYKCSONNSA-N
 121:
@@ -48199,11 +47827,11 @@ Warning: CSmiles are different:
   CSmiles1: CN(CC(=O)N1C(CSC1c1ccccc1)C(=O)N[C@H](C)CCO)CC
   InChI1: InChI=1S/C19H29N3O3S/c1-4-21(3)12-17(24)22-16(18(25)20-14(2)10-11-23)13-26-19(22)15-8-6-5-7-9-15/h5-9,14,16,19,23H,4,10-13H2,1-3H3,(H,20,25)/t14-,16?,19?/m1/s1
   Smiles2: CCN(CC(=O)N1C(SCC1(C(O)=N[C@@]([H])(CCO)C)[H])([H])C1C=CC=CC=1)C |w:7,10,a:14|
-  CSmiles2: CN(CC(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)CC |w:6,9,a:19|
+  CSmiles2: CN(CC(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)CC
   InChI2: InChI=1S/C19H29N3O3S/c1-4-21(3)12-17(24)22-16(18(25)20-14(2)10-11-23)13-26-19(22)15-8-6-5-7-9-15/h5-9,14,16,19,23H,4,10-13H2,1-3H3,(H,20,25)/t14-,16?,19?/m1/s1
 Warning: CSmiles are different:
   CN(CC(=O)N1C(CSC1c1ccccc1)C(=O)N[C@H](C)CCO)CC
-  CN(CC(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)CC |w:6,9,a:19|
+  CN(CC(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)CC
 
   InChI key: RHALOJDKUAZCHR-ICXUMSERSA-N
 122:
@@ -48211,11 +47839,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CCc1ccc(O)c(O)c1
   InChI1: InChI=1S/C26H41N3O5S/c1-3-4-5-6-7-8-25-29(24(32)12-10-19-9-11-22(30)23(31)15-19)21(18-35-25)26(33)27-16-20-17-34-14-13-28(20)2/h9,11,15,20-21,25,30-31H,3-8,10,12-14,16-18H2,1-2H3,(H,27,33)/t20-,21?,25?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CCC1=CC(O)=C(O)C=C1)(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])[H] |w:7,10,a:28|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCc1ccc(O)c(O)c1 |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCc1ccc(O)c(O)c1
   InChI2: InChI=1S/C26H41N3O5S/c1-3-4-5-6-7-8-25-29(24(32)12-10-19-9-11-22(30)23(31)15-19)21(18-35-25)26(33)27-16-20-17-34-14-13-28(20)2/h9,11,15,20-21,25,30-31H,3-8,10,12-14,16-18H2,1-2H3,(H,27,33)/t20-,21?,25?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CCc1ccc(O)c(O)c1
-  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCc1ccc(O)c(O)c1 |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCc1ccc(O)c(O)c1
 
   InChI key: HAFBXOZZLKIXQQ-JMOWIOHXSA-N
 123:
@@ -48223,11 +47851,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CCC(=O)c1ccc(F)cc1F
   InChI1: InChI=1S/C27H39F2N3O4S/c1-3-4-5-6-7-8-26-32(25(34)12-11-24(33)21-10-9-19(28)15-22(21)29)23(18-37-26)27(35)30-16-20-17-36-14-13-31(20)2/h9-10,15,20,23,26H,3-8,11-14,16-18H2,1-2H3,(H,30,35)/t20-,23?,26?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CCC(=O)C1=C(F)C=C(F)C=C1)(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])[H] |w:7,10,a:30|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCC(=O)c1ccc(F)cc1F |a:6,w:11,14|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCC(=O)c1ccc(F)cc1F
   InChI2: InChI=1S/C27H39F2N3O4S/c1-3-4-5-6-7-8-26-32(25(34)12-11-24(33)21-10-9-19(28)15-22(21)29)23(18-37-26)27(35)30-16-20-17-36-14-13-31(20)2/h9-10,15,20,23,26H,3-8,11-14,16-18H2,1-2H3,(H,30,35)/t20-,23?,26?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CCC(=O)c1ccc(F)cc1F
-  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCC(=O)c1ccc(F)cc1F |a:6,w:11,14|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(CCCCCCC)N1C(=O)CCC(=O)c1ccc(F)cc1F
 
   InChI key: GOULMMYKJKNTNY-GZSFQLOGSA-N
 124:
@@ -48235,11 +47863,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC=C
   InChI1: InChI=1S/C22H35N3O3S/c1-3-4-5-20(26)25-19(21(27)23-12-17-13-28-9-8-24(17)2)14-29-22(25)18-11-15-6-7-16(18)10-15/h3,15-19,22H,1,4-14H2,2H3,(H,23,27)/t15?,16?,17-,18?,19?,22?/m1/s1
   Smiles2: C=CCCC(=O)N1C(SCC1(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])([H])C1([H])C2([H])CC([H])(C1)CC2 |w:7,10,25,27,30,a:15|
-  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC=C |a:6,w:11,14,15,17,19|
+  CSmiles2: CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC=C
   InChI2: InChI=1S/C22H35N3O3S/c1-3-4-5-20(26)25-19(21(27)23-12-17-13-28-9-8-24(17)2)14-29-22(25)18-11-15-6-7-16(18)10-15/h3,15-19,22H,1,4-14H2,2H3,(H,23,27)/t15?,16?,17-,18?,19?,22?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC=C
-  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC=C |a:6,w:11,14,15,17,19|
+  CN1CCOC[C@H]1CN=C(O)C1CSC(C2CC3CC2CC3)N1C(=O)CCC=C
 
   InChI key: HKLOPFSUZMXXES-DYKCSONNSA-N
 125:
@@ -48247,11 +47875,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CN(C)CC
   InChI1: InChI=1S/C22H42N4O3S/c1-5-7-8-9-10-11-21-26(20(27)15-24(3)6-2)19(17-30-21)22(28)23-14-18-16-29-13-12-25(18)4/h18-19,21H,5-17H2,1-4H3,(H,23,28)/t18-,19?,21?/m1/s1
   Smiles2: CCCCCCCC1(SCC(N1C(=O)CN(CC)C)(C(O)=NC[C@]1(N(CCOC1)C)[H])[H])[H] |w:7,10,a:23|
-  CSmiles2: CN(CC(=O)N1C(CCCCCCC)SCC1C(O)=NC[C@@H]1COCCN1C)CC |w:6,16,a:21|
+  CSmiles2: CN(CC(=O)N1C(CCCCCCC)SCC1C(O)=NC[C@@H]1COCCN1C)CC
   InChI2: InChI=1S/C22H42N4O3S/c1-5-7-8-9-10-11-21-26(20(27)15-24(3)6-2)19(17-30-21)22(28)23-14-18-16-29-13-12-25(18)4/h18-19,21H,5-17H2,1-4H3,(H,23,28)/t18-,19?,21?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(CCCCCCC)N1C(=O)CN(C)CC
-  CN(CC(=O)N1C(CCCCCCC)SCC1C(O)=NC[C@@H]1COCCN1C)CC |w:6,16,a:21|
+  CN(CC(=O)N1C(CCCCCCC)SCC1C(O)=NC[C@@H]1COCCN1C)CC
 
   InChI key: WULWLXBZVAYDBN-LWEYNCJUSA-N
 126:
@@ -48259,11 +47887,11 @@ Warning: CSmiles are different:
   CSmiles1: CN(CC(=O)N1C(CSC1c1ccccc1)C(=O)N[C@H](C)CCO)c1ccccc1
   InChI1: InChI=1S/C23H29N3O3S/c1-17(13-14-27)24-22(29)20-16-30-23(18-9-5-3-6-10-18)26(20)21(28)15-25(2)19-11-7-4-8-12-19/h3-12,17,20,23,27H,13-16H2,1-2H3,(H,24,29)/t17-,20?,23?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CN(C1C=CC=CC=1)C)[H])([H])CCO |a:1,w:5,7|
-  CSmiles2: CN(CC(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)c1ccccc1 |w:6,9,a:19|
+  CSmiles2: CN(CC(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)c1ccccc1
   InChI2: InChI=1S/C23H29N3O3S/c1-17(13-14-27)24-22(29)20-16-30-23(18-9-5-3-6-10-18)26(20)21(28)15-25(2)19-11-7-4-8-12-19/h3-12,17,20,23,27H,13-16H2,1-2H3,(H,24,29)/t17-,20?,23?/m1/s1
 Warning: CSmiles are different:
   CN(CC(=O)N1C(CSC1c1ccccc1)C(=O)N[C@H](C)CCO)c1ccccc1
-  CN(CC(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)c1ccccc1 |w:6,9,a:19|
+  CN(CC(=O)N1C(CSC1c1ccccc1)C(O)=N[C@H](C)CCO)c1ccccc1
 
   InChI key: UTACYAODPIACHX-WMAFBANVSA-N
 127:
@@ -48271,11 +47899,11 @@ Warning: CSmiles are different:
   CSmiles1: C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CNC(=O)Cc1c[nH]c2ccccc12
   InChI1: InChI=1S/C26H30N4O4S/c1-17(11-12-31)29-25(34)22-16-35-26(18-7-3-2-4-8-18)30(22)24(33)15-28-23(32)13-19-14-27-21-10-6-5-9-20(19)21/h2-10,14,17,22,26-27,31H,11-13,15-16H2,1H3,(H,28,32)(H,29,34)/t17-,22?,26?/m1/s1
   Smiles2: C[C@](N=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CN=C(O)CC1C2C(NC=1)=CC=CC=2)[H])([H])CCO |a:1,w:5,7|
-  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc12 |a:1,w:8,11|
+  CSmiles2: C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc12
   InChI2: InChI=1S/C26H30N4O4S/c1-17(11-12-31)29-25(34)22-16-35-26(18-7-3-2-4-8-18)30(22)24(33)15-28-23(32)13-19-14-27-21-10-6-5-9-20(19)21/h2-10,14,17,22,26-27,31H,11-13,15-16H2,1H3,(H,28,32)(H,29,34)/t17-,22?,26?/m1/s1
 Warning: CSmiles are different:
   C[C@H](CCO)NC(=O)C1CSC(c2ccccc2)N1C(=O)CNC(=O)Cc1c[nH]c2ccccc12
-  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc12 |a:1,w:8,11|
+  C[C@H](CCO)N=C(O)C1CSC(c2ccccc2)N1C(=O)CN=C(O)Cc1c[nH]c2ccccc12
 
   InChI key: SKKJXMPBUYQVFE-TWLNZGNHSA-N
 128:
@@ -48283,11 +47911,11 @@ Warning: CSmiles are different:
   CSmiles1: CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CN(C)c1ccccc1
   InChI1: InChI=1S/C25H32N4O3S/c1-27-13-14-32-17-21(27)15-26-24(31)22-18-33-25(19-9-5-3-6-10-19)29(22)23(30)16-28(2)20-11-7-4-8-12-20/h3-12,21-22,25H,13-18H2,1-2H3,(H,26,31)/t21-,22?,25?/m1/s1
   Smiles2: CN1[C@@]([H])(COCC1)CN=C(O)C1(N(C(SC1)([H])C1C=CC=CC=1)C(=O)CN(C1C=CC=CC=1)C)[H] |a:2,w:12,14|
-  CSmiles2: CN(CC(=O)N1C(SCC1C(O)=NC[C@@H]1COCCN1C)c1ccccc1)c1ccccc1 |w:6,9,a:14|
+  CSmiles2: CN(CC(=O)N1C(SCC1C(O)=NC[C@@H]1COCCN1C)c1ccccc1)c1ccccc1
   InChI2: InChI=1S/C25H32N4O3S/c1-27-13-14-32-17-21(27)15-26-24(31)22-18-33-25(19-9-5-3-6-10-19)29(22)23(30)16-28(2)20-11-7-4-8-12-20/h3-12,21-22,25H,13-18H2,1-2H3,(H,26,31)/t21-,22?,25?/m1/s1
 Warning: CSmiles are different:
   CN1CCOC[C@H]1CNC(=O)C1CSC(c2ccccc2)N1C(=O)CN(C)c1ccccc1
-  CN(CC(=O)N1C(SCC1C(O)=NC[C@@H]1COCCN1C)c1ccccc1)c1ccccc1 |w:6,9,a:14|
+  CN(CC(=O)N1C(SCC1C(O)=NC[C@@H]1COCCN1C)c1ccccc1)c1ccccc1
 
   InChI key: QPNFZIHCKGFSGX-PQXIJOGNSA-N
 129:
@@ -48295,11 +47923,11 @@ Warning: CSmiles are different:
   CSmiles1: C/C(=C\C(=O)N1C(SCC1C(=O)N[C@H](C)CCO)C1CC2CC1CC2)/C(=O)Nc1ccc(I)cc1Cl
   InChI1: InChI=1S/C26H33ClIN3O4S/c1-14(24(34)30-21-6-5-18(28)12-20(21)27)9-23(33)31-22(25(35)29-15(2)7-8-32)13-36-26(31)19-11-16-3-4-17(19)10-16/h5-6,9,12,15-17,19,22,26,32H,3-4,7-8,10-11,13H2,1-2H3,(H,29,35)(H,30,34)/b14-9+/t15-,16?,17?,19?,22?,26?/m1/s1
   Smiles2: C/C(/C(O)=NC1=C(Cl)C=C(I)C=C1)=C(\C(=O)N1C(SCC1(C(O)=N[C@@]([H])(CCO)C)[H])([H])C1([H])C2([H])CC([H])(C1)CC2)/[H] |w:17,20,32,34,37,a:24|
-  CSmiles2: C/C(=C\C(=O)N1C(CSC1C1CC2CCC1C2)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl |w:6,9,10,12,15,a:20|
+  CSmiles2: C/C(=C\C(=O)N1C(CSC1C1CC2CCC1C2)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl
   InChI2: InChI=1S/C26H33ClIN3O4S/c1-14(24(34)30-21-6-5-18(28)12-20(21)27)9-23(33)31-22(25(35)29-15(2)7-8-32)13-36-26(31)19-11-16-3-4-17(19)10-16/h5-6,9,12,15-17,19,22,26,32H,3-4,7-8,10-11,13H2,1-2H3,(H,29,35)(H,30,34)/b14-9+/t15-,16?,17?,19?,22?,26?/m1/s1
 Warning: CSmiles are different:
   C/C(=C\C(=O)N1C(SCC1C(=O)N[C@H](C)CCO)C1CC2CC1CC2)/C(=O)Nc1ccc(I)cc1Cl
-  C/C(=C\C(=O)N1C(CSC1C1CC2CCC1C2)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl |w:6,9,10,12,15,a:20|
+  C/C(=C\C(=O)N1C(CSC1C1CC2CCC1C2)C(O)=N[C@H](C)CCO)/C(O)=Nc1ccc(I)cc1Cl
 
   InChI key: HAUAJJFWBAXKMU-FVJSGDEMSA-N
 130:
@@ -64399,12 +64027,8 @@ Warning: CSmiles are different:
   CSmiles1: CCCN=C1C[C@@H](CC(=O)C1C(=O)CCC)c1ccccc1
   InChI1: InChI=1S/C19H25NO2/c1-3-8-17(21)19-16(20-11-4-2)12-15(13-18(19)22)14-9-6-5-7-10-14/h5-7,9-10,15,19H,3-4,8,11-13H2,1-2H3/t15-,19?/m0/s1
   Smiles2: CCCC(=O)C1([H])C(=O)C[C@@]([H])(C2C=CC=CC=2)CC1=NCCC |w:5,a:10|
-  CSmiles2: CCCN=C1C[C@@H](CC(=O)C1C(=O)CCC)c1ccccc1 |a:6,w:10|
+  CSmiles2: CCCN=C1C[C@@H](CC(=O)C1C(=O)CCC)c1ccccc1
   InChI2: InChI=1S/C19H25NO2/c1-3-8-17(21)19-16(20-11-4-2)12-15(13-18(19)22)14-9-6-5-7-10-14/h5-7,9-10,15,19H,3-4,8,11-13H2,1-2H3/t15-,19?/m0/s1
-Warning: CSmiles are different:
-  CCCN=C1C[C@@H](CC(=O)C1C(=O)CCC)c1ccccc1
-  CCCN=C1C[C@@H](CC(=O)C1C(=O)CCC)c1ccccc1 |a:6,w:10|
-
   InChI key: XLVLJWURXCLQDU-FUKCDUGKSA-N
   Warning: Omitted undefined stereo
 1764:
@@ -64755,12 +64379,8 @@ Warning: CSmiles are different:
   CSmiles1: CCCN=C1C[C@H](CC(=O)C1C(=O)CCC)c1ccccc1
   InChI1: InChI=1S/C19H25NO2/c1-3-8-17(21)19-16(20-11-4-2)12-15(13-18(19)22)14-9-6-5-7-10-14/h5-7,9-10,15,19H,3-4,8,11-13H2,1-2H3/t15-,19?/m1/s1
   Smiles2: CCCC(=O)C1([H])C(=O)C[C@]([H])(C2C=CC=CC=2)CC1=NCCC |w:5,a:10|
-  CSmiles2: CCCN=C1C[C@H](CC(=O)C1C(=O)CCC)c1ccccc1 |a:6,w:10|
+  CSmiles2: CCCN=C1C[C@H](CC(=O)C1C(=O)CCC)c1ccccc1
   InChI2: InChI=1S/C19H25NO2/c1-3-8-17(21)19-16(20-11-4-2)12-15(13-18(19)22)14-9-6-5-7-10-14/h5-7,9-10,15,19H,3-4,8,11-13H2,1-2H3/t15-,19?/m1/s1
-Warning: CSmiles are different:
-  CCCN=C1C[C@H](CC(=O)C1C(=O)CCC)c1ccccc1
-  CCCN=C1C[C@H](CC(=O)C1C(=O)CCC)c1ccccc1 |a:6,w:10|
-
   InChI key: XLVLJWURXCLQDU-NYRJJRHWSA-N
   Warning: Omitted undefined stereo
 1800:
@@ -65946,11 +65566,11 @@ Warning: CSmiles are different:
   CSmiles1: CC1NC([C@@H](C(C#N)C#N)c2ccc(F)cc2)C(=O)N=1
   InChI1: InChI=1S/C14H11FN4O/c1-8-18-13(14(20)19-8)12(10(6-16)7-17)9-2-4-11(15)5-3-9/h2-5,10,12-13H,1H3,(H,18,19,20)/t12-,13?/m1/s1
   Smiles2: CC1N=C(O)C(N=1)([H])[C@@]([H])(C(C#N)C#N)C1C=CC(F)=CC=1 |w:5,a:8|
-  CSmiles2: CC1N=C(O)C(N=1)[C@@H](C(C#N)C#N)c1ccc(F)cc1 |w:5,a:7|
+  CSmiles2: CC1N=C(O)C(N=1)[C@@H](C(C#N)C#N)c1ccc(F)cc1
   InChI2: InChI=1S/C14H11FN4O/c1-8-18-13(14(20)19-8)12(10(6-16)7-17)9-2-4-11(15)5-3-9/h2-5,10,12-13H,1H3,(H,18,19,20)/t12-,13?/m1/s1
 Warning: CSmiles are different:
   CC1NC([C@@H](C(C#N)C#N)c2ccc(F)cc2)C(=O)N=1
-  CC1N=C(O)C(N=1)[C@@H](C(C#N)C#N)c1ccc(F)cc1 |w:5,a:7|
+  CC1N=C(O)C(N=1)[C@@H](C(C#N)C#N)c1ccc(F)cc1
 
   InChI key: QEUOIUZQXDBHBY-PZORYLMUSA-N
 1924:
@@ -74568,42 +74188,42 @@ Warning: CSmiles are different:
   Warning: Omitted undefined stereo
 2:
   Smiles1: [C]1C=CC=CC=1 |^1:0|
-  CSmiles1: c1cccc[c]1 |^1:5|
+  CSmiles1: c1cccc[c]1
   InChI1: InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H
   Smiles2: C1C=C[C]=CC=1 |^1:3|
-  CSmiles2: c1cccc[c]1 |^1:5|
+  CSmiles2: c1cccc[c]1
   InChI2: InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H
   InChI key: CIUQDSCDWFSTQR-UHFFFAOYSA-N
 3:
   Smiles1: C1C=C(C)C=C(CCCCCC[CH2])C=1 |^1:12|
-  CSmiles1: Cc1cc(CCCCCC[CH2])ccc1 |^1:10|
+  CSmiles1: Cc1cc(CCCCCC[CH2])ccc1
   InChI1: InChI=1S/C14H21/c1-3-4-5-6-7-10-14-11-8-9-13(2)12-14/h8-9,11-12H,1,3-7,10H2,2H3
   Smiles2: [CH2]CCCCCCC1C=C(C=CC=1)C |^1:0|
-  CSmiles2: Cc1cc(CCCCCC[CH2])ccc1 |^1:10|
+  CSmiles2: Cc1cc(CCCCCC[CH2])ccc1
   InChI2: InChI=1S/C14H21/c1-3-4-5-6-7-10-14-11-8-9-13(2)12-14/h8-9,11-12H,1,3-7,10H2,2H3
   InChI key: PXQPZTBORNLZGS-UHFFFAOYSA-N
 4:
   Smiles1: C1C=C(C)C=C(CC/C=C/C=C/[CH2])C=1 |^1:12|
-  CSmiles1: Cc1cc(CC/C=C/C=C/[CH2])ccc1 |^1:10|
+  CSmiles1: Cc1cc(CC/C=C/C=C/[CH2])ccc1
   InChI1: InChI=1S/C14H17/c1-3-4-5-6-7-10-14-11-8-9-13(2)12-14/h3-6,8-9,11-12H,1,7,10H2,2H3
   Smiles2: C=CC=C[CH]CCC1C=C(C=CC=1)C |^1:4|
-  CSmiles2: Cc1cc(CC[CH]C=CC=C)ccc1 |^1:6|
+  CSmiles2: Cc1cc(CC[CH]C=CC=C)ccc1
   InChI2: InChI=1S/C14H17/c1-3-4-5-6-7-10-14-11-8-9-13(2)12-14/h3-6,8-9,11-12H,1,7,10H2,2H3
 Warning: CSmiles are different:
-  Cc1cc(CC/C=C/C=C/[CH2])ccc1 |^1:10|
-  Cc1cc(CC[CH]C=CC=C)ccc1 |^1:6|
+  Cc1cc(CC/C=C/C=C/[CH2])ccc1
+  Cc1cc(CC[CH]C=CC=C)ccc1
 
   InChI key: UHZNEBOGGTYOMB-UHFFFAOYSA-N
 5:
   Smiles1: C1C=C(C)C=C(/C=C/C=C/C=C/[CH2])C=1 |^1:12|
-  CSmiles1: Cc1cc(/C=C/C=C/C=C/[CH2])ccc1 |^1:10|
+  CSmiles1: Cc1cc(/C=C/C=C/C=C/[CH2])ccc1
   InChI1: InChI=1S/C14H15/c1-3-4-5-6-7-10-14-11-8-9-13(2)12-14/h3-12H,1H2,2H3
   Smiles2: C=CC=CC=CC=C1C=C(C=C[CH]1)C |^1:12|
-  CSmiles2: CC1=CC(=CC=CC=CC=C)[CH]C=C1 |^1:11|
+  CSmiles2: CC1=CC(=CC=CC=CC=C)[CH]C=C1
   InChI2: InChI=1S/C14H15/c1-3-4-5-6-7-10-14-11-8-9-13(2)12-14/h3-12H,1H2,2H3
 Warning: CSmiles are different:
-  Cc1cc(/C=C/C=C/C=C/[CH2])ccc1 |^1:10|
-  CC1=CC(=CC=CC=CC=C)[CH]C=C1 |^1:11|
+  Cc1cc(/C=C/C=C/C=C/[CH2])ccc1
+  CC1=CC(=CC=CC=CC=C)[CH]C=C1
 
   InChI key: AAEKBXFFRIHPFP-UHFFFAOYSA-N
 6:
@@ -74621,10 +74241,10 @@ Warning: CSmiles are different:
   CSmiles1: CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O
   InChI1: InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42?,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1
   Smiles2: CCCCCOC1C=CC(C2C=CC(C3C=CC(C(=O)N[C@@]4(C(O)=N[C@@](C(=O)N5C(C(O)=N[C@](C(O)=N[C@@](C(=O)N6[C@](C(O)=N[C@@](O)([H])[C@@](O)([H])C4)([C@](O)([H])[C@]([H])(C6)C)[H])([H])[C@@](O)([H])C)([C@@](O)([H])[C@](O)([H])C4C=CC(O)=CC=4)[H])([H])C[C@](O)([H])C5)([H])[C@@](O)([H])C)[H])=CC=3)=CC=2)=CC=1 |a:21,25,33,37,41,45,48,52,55,61,65,68,81,86,w:29|
-  CSmiles2: CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)N=C(O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C(O)[C@@H](N=C(O)C2C[C@@H](O)CN2C(=O)[C@@H](N=C1O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O |a:27,29,31,36,37,39,45,49,55,61,65,68,70,79,w:53|
+  CSmiles2: CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)N=C(O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C(O)[C@@H](N=C(O)C2C[C@@H](O)CN2C(=O)[C@@H](N=C1O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O
   InChI2: InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42?,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1
 Warning: CSmiles are different:
   CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O
-  CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)N=C(O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C(O)[C@@H](N=C(O)C2C[C@@H](O)CN2C(=O)[C@@H](N=C1O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O |a:27,29,31,36,37,39,45,49,55,61,65,68,70,79,w:53|
+  CCCCCOc1ccc(cc1)-c1ccc(cc1)-c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)N=C(O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@@H](N=C(O)[C@@H](N=C(O)C2C[C@@H](O)CN2C(=O)[C@@H](N=C1O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@@H](C)O
 
   InChI key: JHVAMHSQVVQIOT-UEHAGLDDSA-N
diff --git a/api/tests/integration/ref/layout/cis_trans.py.out b/api/tests/integration/ref/layout/cis_trans.py.out
index dba4c6c686..81286d4e6f 100644
--- a/api/tests/integration/ref/layout/cis_trans.py.out
+++ b/api/tests/integration/ref/layout/cis_trans.py.out
@@ -1,7 +1,7 @@
 Cis-trans check for inverse
-CCC(CP)=C1C=CC(=CC2=CC=CC=C2S(O)(=O)=O)C=C1.O=S=O |t:4,8|
-CCC(CP)=C1C=CC(=CC2=CC=CC=C2S(O)(=O)=O)C=C1.O=S=O |t:4,8|
-CCC(CP)=C1C=CC(=CC2=CC=CC=C2S(O)(=O)=O)C=C1.O=S=O |t:4,8|
+CCC(CP)=C1C=CC(=CC2=CC=CC=C2S(O)(=O)=O)C=C1.O=S=O
+CCC(CP)=C1C=CC(=CC2=CC=CC=C2S(O)(=O)=O)C=C1.O=S=O
+CCC(CP)=C1C=CC(=CC2=CC=CC=C2S(O)(=O)=O)C=C1.O=S=O
 Cis-trans check for bad angle
 COC1C=CC2=CC=CC=C2C=1/C=C1/CNCN(C)C/1=O
 COC1C=CC2=CC=CC=C2C=1/C=C1/CNCN(C)C/1=O
diff --git a/api/tests/integration/ref/rendering/render_layout.py.out b/api/tests/integration/ref/rendering/render_layout.py.out
index fcf3f69be1..7ce8715143 100644
--- a/api/tests/integration/ref/rendering/render_layout.py.out
+++ b/api/tests/integration/ref/rendering/render_layout.py.out
@@ -4,9 +4,9 @@ COC1C=CC2=CC=CC=C2C=1/C=C1/CNCN(C)C/1=O
 COC1C=CC2=CC=CC=C2C=1/C=C1/CNCN(C)C/1=O
   rendered
 cid-62301-changed.mol: 
-CCCCC(CP)=C1C=CC(=CC2=CC=CC=C2S(O)(=O)=O)C=C1.O=S=O |t:6,10|
-CCCCC(CP)=C1C=CC(=CC2=CC=CC=C2S(O)(=O)=O)C=C1.O=S=O |t:6,10|
-CCCCC(CP)=C1C=CC(=CC2=CC=CC=C2S(O)(=O)=O)C=C1.O=S=O |t:6,10|
+CCCCC(CP)=C1C=CC(=CC2=CC=CC=C2S(O)(=O)=O)C=C1.O=S=O
+CCCCC(CP)=C1C=CC(=CC2=CC=CC=C2S(O)(=O)=O)C=C1.O=S=O
+CCCCC(CP)=C1C=CC(=CC2=CC=CC=C2S(O)(=O)=O)C=C1.O=S=O
   rendered
 Checking image similarities:
 layout/cid-1006416-changed.mol_0.png rendering status: OK
diff --git a/api/tests/integration/ref/rpe/rpe.py.out b/api/tests/integration/ref/rpe/rpe.py.out
index 5f0bc35ec7..5e2686cd70 100644
--- a/api/tests/integration/ref/rpe/rpe.py.out
+++ b/api/tests/integration/ref/rpe/rpe.py.out
@@ -1,2330 +1,2298 @@
-Testing reaction products enumberator with different options
-
-*** Test set ***
-('rpe-multistep-reactions', '0')
-('rpe-mode', 'grid')
-('rpe-self-reaction', '0')
-('rpe-max-depth', '1')
-('rpe-max-products-count', '4')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-Test 2
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-
-*** Test set ***
-('rpe-multistep-reactions', '0')
-('rpe-mode', 'grid')
-('rpe-self-reaction', '0')
-('rpe-max-depth', '1')
-('rpe-max-products-count', '10')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)C=CC(O)=O
-  OC(=O)C=CC(=O)NC1CCCC1
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)/C=C\C(O)=O
-  OC(=O)/C=C\C(=O)NC1CCCC1
-Test 2
-  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1CCC2=O |&1:5,6,r|
-  C[C@@H]1CC=CC[C@]1(C)C=O |&1:1,6,r|
-  C[C@@]1(CC=CC[C@]1(C)F)C=O |&1:1,6,r|
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-
-*** Test set ***
-('rpe-multistep-reactions', '0')
-('rpe-mode', 'grid')
-('rpe-self-reaction', '0')
-('rpe-max-depth', '3')
-('rpe-max-products-count', '4')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-Test 2
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-
-*** Test set ***
-('rpe-multistep-reactions', '0')
-('rpe-mode', 'grid')
-('rpe-self-reaction', '0')
-('rpe-max-depth', '3')
-('rpe-max-products-count', '10')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)C=CC(O)=O
-  OC(=O)C=CC(=O)NC1CCCC1
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)/C=C\C(O)=O
-  OC(=O)/C=C\C(=O)NC1CCCC1
-Test 2
-  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1CCC2=O |&1:5,6,r|
-  C[C@@H]1CC=CC[C@]1(C)C=O |&1:1,6,r|
-  C[C@@]1(CC=CC[C@]1(C)F)C=O |&1:1,6,r|
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-
-*** Test set ***
-('rpe-multistep-reactions', '0')
-('rpe-mode', 'grid')
-('rpe-self-reaction', '1')
-('rpe-max-depth', '1')
-('rpe-max-products-count', '4')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-Test 2
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-
-*** Test set ***
-('rpe-multistep-reactions', '0')
-('rpe-mode', 'grid')
-('rpe-self-reaction', '1')
-('rpe-max-depth', '1')
-('rpe-max-products-count', '10')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)C=CC(O)=O
-  OC(=O)C=CC(=O)NC1CCCC1
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)/C=C\C(O)=O
-  OC(=O)/C=C\C(=O)NC1CCCC1
-Test 2
-  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1CCC2=O |&1:5,6,r|
-  C[C@@H]1CC=CC[C@]1(C)C=O |&1:1,6,r|
-  C[C@@]1(CC=CC[C@]1(C)F)C=O |&1:1,6,r|
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-
-*** Test set ***
-('rpe-multistep-reactions', '0')
-('rpe-mode', 'grid')
-('rpe-self-reaction', '1')
-('rpe-max-depth', '3')
-('rpe-max-products-count', '4')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-Test 2
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-
-*** Test set ***
-('rpe-multistep-reactions', '0')
-('rpe-mode', 'grid')
-('rpe-self-reaction', '1')
-('rpe-max-depth', '3')
-('rpe-max-products-count', '10')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)C=CC(O)=O
-  OC(=O)C=CC(=O)NC1CCCC1
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)/C=C\C(O)=O
-  OC(=O)/C=C\C(=O)NC1CCCC1
-Test 2
-  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1CCC2=O |&1:5,6,r|
-  C[C@@H]1CC=CC[C@]1(C)C=O |&1:1,6,r|
-  C[C@@]1(CC=CC[C@]1(C)F)C=O |&1:1,6,r|
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-
-*** Test set ***
-('rpe-multistep-reactions', '0')
-('rpe-mode', 'one-tube')
-('rpe-self-reaction', '0')
-('rpe-max-depth', '1')
-('rpe-max-products-count', '4')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-Test 2
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(O)=O
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
-
-*** Test set ***
-('rpe-multistep-reactions', '0')
-('rpe-mode', 'one-tube')
-('rpe-self-reaction', '0')
-('rpe-max-depth', '1')
-('rpe-max-products-count', '10')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)C=CC(O)=O
-  OC(=O)C=CC(=O)NC1CCCC1
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)/C=C\C(O)=O
-  OC(=O)/C=C\C(=O)NC1CCCC1
-Test 2
-  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1CCC2=O |&1:5,6,r|
-  C[C@@H]1CC=CC[C@]1(C)C=O |&1:1,6,r|
-  C[C@@]1(CC=CC[C@]1(C)F)C=O |&1:1,6,r|
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(O)=O
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](N)C(=O)NCCCC[C@@H](N)C(O)=O |&1:5,14,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-  N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O |&1:1,10,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
-
-*** Test set ***
-('rpe-multistep-reactions', '0')
-('rpe-mode', 'one-tube')
-('rpe-self-reaction', '0')
-('rpe-max-depth', '3')
-('rpe-max-products-count', '4')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-Test 2
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(O)=O
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
-
-*** Test set ***
-('rpe-multistep-reactions', '0')
-('rpe-mode', 'one-tube')
-('rpe-self-reaction', '0')
-('rpe-max-depth', '3')
-('rpe-max-products-count', '10')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)C=CC(O)=O
-  OC(=O)C=CC(=O)NC1CCCC1
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)/C=C\C(O)=O
-  OC(=O)/C=C\C(=O)NC1CCCC1
-Test 2
-  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1CCC2=O |&1:5,6,r|
-  C[C@@H]1CC=CC[C@]1(C)C=O |&1:1,6,r|
-  C[C@@]1(CC=CC[C@]1(C)F)C=O |&1:1,6,r|
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(O)=O
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](N)C(=O)NCCCC[C@@H](N)C(O)=O |&1:5,14,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-  N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O |&1:1,10,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
-
-*** Test set ***
-('rpe-multistep-reactions', '0')
-('rpe-mode', 'one-tube')
-('rpe-self-reaction', '1')
-('rpe-max-depth', '1')
-('rpe-max-products-count', '4')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-Test 2
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-  O=C1NCC2OC12
-Test 5
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(O)=O
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N1[C@H]2CCC[C@H]2C1(O)C(=O)NC1CCCCC1
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
-  [O-][N+](=O)C1=CC=C(C=C1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
-
-*** Test set ***
-('rpe-multistep-reactions', '0')
-('rpe-mode', 'one-tube')
-('rpe-self-reaction', '1')
-('rpe-max-depth', '1')
-('rpe-max-products-count', '10')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)C=CC(O)=O
-  OC(=O)C=CC(=O)NC1CCCC1
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)/C=C\C(O)=O
-  OC(=O)/C=C\C(=O)NC1CCCC1
-Test 2
-  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1CCC2=O |&1:5,6,r|
-  C[C@@H]1CC=CC[C@]1(C)C=O |&1:1,6,r|
-  C[C@@]1(CC=CC[C@]1(C)F)C=O |&1:1,6,r|
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-  O=C1NCC2OC12
-Test 5
-  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(O)=O
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](N)C(=O)NCCCC[C@@H](N)C(O)=O |&1:5,14,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-  N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O |&1:1,10,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N1[C@H]2CCC[C@H]2C1(O)C(=O)NC1CCCCC1
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
-  [O-][N+](=O)C1=CC=C(C=C1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
-
-*** Test set ***
-('rpe-multistep-reactions', '0')
-('rpe-mode', 'one-tube')
-('rpe-self-reaction', '1')
-('rpe-max-depth', '3')
-('rpe-max-products-count', '4')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-Test 2
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-  O=C1NCC2OC12
-Test 5
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(O)=O
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N1[C@H]2CCC[C@H]2C1(O)C(=O)NC1CCCCC1
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
-  [O-][N+](=O)C1=CC=C(C=C1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
-
-*** Test set ***
-('rpe-multistep-reactions', '0')
-('rpe-mode', 'one-tube')
-('rpe-self-reaction', '1')
-('rpe-max-depth', '3')
-('rpe-max-products-count', '10')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)C=CC(O)=O
-  OC(=O)C=CC(=O)NC1CCCC1
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)/C=C\C(O)=O
-  OC(=O)/C=C\C(=O)NC1CCCC1
-Test 2
-  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1CCC2=O |&1:5,6,r|
-  C[C@@H]1CC=CC[C@]1(C)C=O |&1:1,6,r|
-  C[C@@]1(CC=CC[C@]1(C)F)C=O |&1:1,6,r|
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-  O=C1NCC2OC12
-Test 5
-  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(O)=O
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](N)C(=O)NCCCC[C@@H](N)C(O)=O |&1:5,14,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-  N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O |&1:1,10,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N1[C@H]2CCC[C@H]2C1(O)C(=O)NC1CCCCC1
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
-  [O-][N+](=O)C1=CC=C(C=C1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
-
-*** Test set ***
-('rpe-multistep-reactions', '1')
-('rpe-mode', 'grid')
-('rpe-self-reaction', '0')
-('rpe-max-depth', '1')
-('rpe-max-products-count', '4')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-Test 2
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-
-*** Test set ***
-('rpe-multistep-reactions', '1')
-('rpe-mode', 'grid')
-('rpe-self-reaction', '0')
-('rpe-max-depth', '1')
-('rpe-max-products-count', '10')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)C=CC(O)=O
-  OC(=O)C=CC(=O)NC1CCCC1
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)/C=C\C(O)=O
-  OC(=O)/C=C\C(=O)NC1CCCC1
-Test 2
-  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1CCC2=O |&1:5,6,r|
-  C[C@@H]1CC=CC[C@]1(C)C=O |&1:1,6,r|
-  C[C@@]1(CC=CC[C@]1(C)F)C=O |&1:1,6,r|
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-
-*** Test set ***
-('rpe-multistep-reactions', '1')
-('rpe-mode', 'grid')
-('rpe-self-reaction', '0')
-('rpe-max-depth', '3')
-('rpe-max-products-count', '4')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-Test 2
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
-  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
-  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  C[N@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:13,r|
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:9,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
-
-*** Test set ***
-('rpe-multistep-reactions', '1')
-('rpe-mode', 'grid')
-('rpe-self-reaction', '0')
-('rpe-max-depth', '3')
-('rpe-max-products-count', '10')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(=O)NCC
-  CCNC(=O)C=CC(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)C=CC(O)=O
-  OC(=O)C=CC(=O)NC1CCCC1
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(=O)NCC
-  CCNC(=O)/C=C\C(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)/C=C\C(O)=O
-  OC(=O)/C=C\C(=O)NC1CCCC1
-Test 2
-  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O |&1:5,6,r|
-  C[C@@H]1CC=CC[C@]1(C)C=O |&1:1,6,r|
-  C[C@@]1(CC=CC[C@]1(C)F)C=O |&1:1,6,r|
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)[C@@H]2CC=CC[C@H]12 |&1:2,7,10,15,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)[C@H]2CC=CC[C@@H]12 |&1:2,7,10,15,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
-  CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O
-  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
-  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](COC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@@H](O)[C@@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  C[N@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:17,r|
-  NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:13,r|
-  NCC(=O)NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:13,r|
-  NCC(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O |&1:9,r|
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:9,r|
-  NCC(=O)NCCCC[C@@H](NC(=O)CNC(=O)CN)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CNC(=O)CNC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1
-  N[C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
-
-*** Test set ***
-('rpe-multistep-reactions', '1')
-('rpe-mode', 'grid')
-('rpe-self-reaction', '1')
-('rpe-max-depth', '1')
-('rpe-max-products-count', '4')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-Test 2
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-
-*** Test set ***
-('rpe-multistep-reactions', '1')
-('rpe-mode', 'grid')
-('rpe-self-reaction', '1')
-('rpe-max-depth', '1')
-('rpe-max-products-count', '10')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)C=CC(O)=O
-  OC(=O)C=CC(=O)NC1CCCC1
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)/C=C\C(O)=O
-  OC(=O)/C=C\C(=O)NC1CCCC1
-Test 2
-  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1CCC2=O |&1:5,6,r|
-  C[C@@H]1CC=CC[C@]1(C)C=O |&1:1,6,r|
-  C[C@@]1(CC=CC[C@]1(C)F)C=O |&1:1,6,r|
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-
-*** Test set ***
-('rpe-multistep-reactions', '1')
-('rpe-mode', 'grid')
-('rpe-self-reaction', '1')
-('rpe-max-depth', '3')
-('rpe-max-products-count', '4')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-Test 2
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
-  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
-  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  C[N@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:13,r|
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:9,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
-
-*** Test set ***
-('rpe-multistep-reactions', '1')
-('rpe-mode', 'grid')
-('rpe-self-reaction', '1')
-('rpe-max-depth', '3')
-('rpe-max-products-count', '10')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(=O)NCC
-  CCNC(=O)C=CC(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)C=CC(O)=O
-  OC(=O)C=CC(=O)NC1CCCC1
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(=O)NCC
-  CCNC(=O)/C=C\C(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)/C=C\C(O)=O
-  OC(=O)/C=C\C(=O)NC1CCCC1
-Test 2
-  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O |&1:5,6,r|
-  C[C@@H]1CC=CC[C@]1(C)C=O |&1:1,6,r|
-  C[C@@]1(CC=CC[C@]1(C)F)C=O |&1:1,6,r|
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)[C@@H]2CC=CC[C@H]12 |&1:2,7,10,15,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)[C@H]2CC=CC[C@@H]12 |&1:2,7,10,15,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
-  CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O
-  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
-  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](COC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@@H](O)[C@@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  C[N@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:17,r|
-  NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:13,r|
-  NCC(=O)NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:13,r|
-  NCC(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O |&1:9,r|
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:9,r|
-  NCC(=O)NCCCC[C@@H](NC(=O)CNC(=O)CN)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CNC(=O)CNC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1
-  N[C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
-
-*** Test set ***
-('rpe-multistep-reactions', '1')
-('rpe-mode', 'one-tube')
-('rpe-self-reaction', '0')
-('rpe-max-depth', '1')
-('rpe-max-products-count', '4')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-Test 2
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(O)=O
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
-
-*** Test set ***
-('rpe-multistep-reactions', '1')
-('rpe-mode', 'one-tube')
-('rpe-self-reaction', '0')
-('rpe-max-depth', '1')
-('rpe-max-products-count', '10')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)C=CC(O)=O
-  OC(=O)C=CC(=O)NC1CCCC1
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)/C=C\C(O)=O
-  OC(=O)/C=C\C(=O)NC1CCCC1
-Test 2
-  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1CCC2=O |&1:5,6,r|
-  C[C@@H]1CC=CC[C@]1(C)C=O |&1:1,6,r|
-  C[C@@]1(CC=CC[C@]1(C)F)C=O |&1:1,6,r|
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(O)=O
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](N)C(=O)NCCCC[C@@H](N)C(O)=O |&1:5,14,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-  N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O |&1:1,10,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
-
-*** Test set ***
-('rpe-multistep-reactions', '1')
-('rpe-mode', 'one-tube')
-('rpe-self-reaction', '0')
-('rpe-max-depth', '3')
-('rpe-max-products-count', '4')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-Test 2
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
-  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
-  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  C[N@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(=O)NCC(O)=O
-  NCC(=O)NCC(O)=O
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
-
-*** Test set ***
-('rpe-multistep-reactions', '1')
-('rpe-mode', 'one-tube')
-('rpe-self-reaction', '0')
-('rpe-max-depth', '3')
-('rpe-max-products-count', '10')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(=O)NCC
-  CCNC(=O)C=CC(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)C=CC(O)=O
-  OC(=O)C=CC(=O)NC1CCCC1
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(=O)NCC
-  CCNC(=O)/C=C\C(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)/C=C\C(O)=O
-  OC(=O)/C=C\C(=O)NC1CCCC1
-Test 2
-  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O |&1:5,6,r|
-  C[C@@H]1CC=CC[C@]1(C)C=O |&1:1,6,r|
-  C[C@@]1(CC=CC[C@]1(C)F)C=O |&1:1,6,r|
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)[C@@H]2CC=CC[C@H]12 |&1:2,7,10,15,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)[C@H]2CC=CC[C@@H]12 |&1:2,7,10,15,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
-  CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O
-  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
-  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-Test 5
-  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](COC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@@H](O)[C@@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  C[N@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(=O)NCC(=O)NCC(O)=O
-  NCC(=O)NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:17,r|
-  NCC(=O)NCC(=O)NCC(O)=O
-  NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:13,r|
-  NCC(=O)NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:13,r|
-  NCC(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O |&1:9,r|
-  NCC(=O)NCC(O)=O
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:9,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1
-  N[C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
-
-*** Test set ***
-('rpe-multistep-reactions', '1')
-('rpe-mode', 'one-tube')
-('rpe-self-reaction', '1')
-('rpe-max-depth', '1')
-('rpe-max-products-count', '4')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-Test 2
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-  O=C1NCC2OC12
-Test 5
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(O)=O
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N1[C@H]2CCC[C@H]2C1(O)C(=O)NC1CCCCC1
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
-  [O-][N+](=O)C1=CC=C(C=C1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
-
-*** Test set ***
-('rpe-multistep-reactions', '1')
-('rpe-mode', 'one-tube')
-('rpe-self-reaction', '1')
-('rpe-max-depth', '1')
-('rpe-max-products-count', '10')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)C=CC(O)=O
-  OC(=O)C=CC(=O)NC1CCCC1
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)/C=C\C(O)=O
-  OC(=O)/C=C\C(=O)NC1CCCC1
-Test 2
-  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1CCC2=O |&1:5,6,r|
-  C[C@@H]1CC=CC[C@]1(C)C=O |&1:1,6,r|
-  C[C@@]1(CC=CC[C@]1(C)F)C=O |&1:1,6,r|
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-  O=C1NCC2OC12
-Test 5
-  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(O)=O
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](N)C(=O)NCC(O)=O |&1:5,r|
-  NCCCC[C@@H](N)C(=O)NCCCC[C@@H](N)C(O)=O |&1:5,14,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-  N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O |&1:1,10,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N1[C@H]2CCC[C@H]2C1(O)C(=O)NC1CCCCC1
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
-  [O-][N+](=O)C1=CC=C(C=C1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
-
-*** Test set ***
-('rpe-multistep-reactions', '1')
-('rpe-mode', 'one-tube')
-('rpe-self-reaction', '1')
-('rpe-max-depth', '3')
-('rpe-max-products-count', '4')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(O)=O
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(O)=O
-Test 2
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
-  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
-  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-  O=C1NCC2OC12
-Test 5
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  C[N@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(=O)NCC(O)=O
-  NCC(=O)NCC(O)=O
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  [O-][N+](=O)C1=CC=C(C=C1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
-
-*** Test set ***
-('rpe-multistep-reactions', '1')
-('rpe-mode', 'one-tube')
-('rpe-self-reaction', '1')
-('rpe-max-depth', '3')
-('rpe-max-products-count', '10')
-Test 1
-  CC=CC(=O)NC1CCCC1
-  CC=CC(=O)NCC
-  CC=CC(=O)N[C@@H](C)CC
-  CCNC(=O)C=CC(=O)NCC
-  CCNC(=O)C=CC(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)C=CC(O)=O
-  OC(=O)C=CC(=O)NC1CCCC1
-Test 10
-  ClSBr
-Test 11
-  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O |$;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;Sq;Kq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;Pq;Tq;Yq;Fq;Fq;Gq;Rq;Eq;Gq;Cq;Vq;Lq;Yq;Lq;Aq;Eq;Vq;Lq;Hq;Sq;Gq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Sq;Lq;Yq;Qq;Lq;Eq;Nq;Yq;Cq;;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;;;;;;;;;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Kq;;;;;;;;;;;;;;;;;Vq;Lq;Wq;Aq;Iq;Fq;Eq;Kq;Aq;Aq;Qq;Lq;Gq;Eq;Lq;Yq;Sq;Sq;Vq;Dq;Sq;Tq;Fq;Tq;Gq;Eq;Aq;Hq;;;;;;;;$|
-Test 12
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O |a:2,4,8,14,18,126,131,240,&1:63,65,67,69,71,r,$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;Tq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Cq;Nq;;Yq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;Lq;Hq;Qq;Nq;Vq;Fq;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$|
-  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O |$;;;;;;;;;;;;;;;;;;;;;Cq;Gq;Sq;Hq;Lq;Vq;Eq;Aq;Lq;Yq;Lq;Vq;Cq;Gq;Eq;Rq;Gq;Fq;Fq;Yq;Tq;Pq;Kq;;Cq;Aq;Nq;Eq;Lq;Qq;Yq;Lq;Sq;;;;;;;;;;Qq;Eq;Vq;Iq;Gq;;;;;;;Nq;;Lq;Hq;Qq;Nq;Vq;Fq;;;$|
-Test 1_aam
-  C/C=C/C(=O)NC1CCCC1
-  C/C=C/C(=O)NCC
-  C/C=C/C(=O)N[C@@H](C)CC
-  CCNC(=O)/C=C\C(=O)NCC
-  CCNC(=O)/C=C\C(O)=O
-  C[C@@H](C(=O)NCC)C1C=CC=CC=1 |&1:1,r|
-  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1 |&1:1,a:5,r|
-  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1 |&1:1,r|
-  C[C@@H](CC)NC(=O)/C=C\C(O)=O
-  OC(=O)/C=C\C(=O)NC1CCCC1
-Test 2
-  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O |&1:5,6,r|
-  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O |&1:5,6,r|
-  C[C@@H]1CC=CC[C@]1(C)C=O |&1:1,6,r|
-  C[C@@]1(CC=CC[C@]1(C)F)C=O |&1:1,6,r|
-  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12 |&1:6,11,r|
-  O=C1CC[C@@H]2CC=CC[C@H]12 |&1:4,9,r|
-  O=C1OC(=O)[C@@H]2CC=CC[C@H]12 |&1:5,10,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2 |&1:2,7,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)[C@@H]2CC=CC[C@H]12 |&1:2,7,10,15,r|
-  O=C1[C@@H]2CC=CC[C@@H]2C(=O)[C@H]2CC=CC[C@@H]12 |&1:2,7,10,15,r|
-Test 3
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
-  CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O
-  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
-Test 4
-  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
-  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
-  NCC1OC1C(=O)NCC1OC1C(O)=O
-  O=C1NCC2OC12
-  O=C1NCC2OC2C(=O)NCC2OC12
-  O=C1NCC2OC2C(=O)NCC2OC2C(=O)NCC2OC12
-Test 5
-  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](COC(C)=O)[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
-  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O
-  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@@H](O)[C@@H]1O
-Test 6
-  C[C@@H](Cl)N(C)S
-  C[C@@H](Cl)[N@@](C)S |&1:1,&2:3,r|
-  C[C@@H](Cl)[N@@](C)S |&1:1,o1:3,r|
-  C[C@H](Cl)N(C)S
-Test 7
-  C[N@@](S)/C=C/[C@H](O)Cl
-  C[N@](S)/C=C/[C@H](O)Cl
-  N/C=C/O
-  N/C=C\O
-Test 8
-  NCC(=O)NCC(=O)NCC(=O)NCC(O)=O
-  NCC(=O)NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:17,r|
-  NCC(=O)NCC(=O)NCC(O)=O
-  NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:13,r|
-  NCC(=O)NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:13,r|
-  NCC(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O |&1:9,r|
-  NCC(=O)NCC(O)=O
-  NCC(=O)NCCCC[C@@H](N)C(O)=O |&1:9,r|
-  NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:9,r|
-  NCCCC[C@@H](NC(=O)CN)C(O)=O |&1:5,r|
-Test 9
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N1[C@H]2CCC[C@H]2C1(O)C(=O)NC1CCCCC1
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N1[C@H]2CCC[C@H]2C1(O)C(=O)NC1CCCCC1
-  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
-  N[C@H]1CCC[C@H]1C(=O)N1[C@H]2CCC[C@H]2C1(O)C(=O)NC1CCCCC1
-  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
-  [O-][N+](=O)C1=CC=C(C=C1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
-  [O-][N+](=O)C1C=CC(=CC=1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C(=O)N(C(C2C=CC(=CC=2)[N+]([O-])=O)C(=O)NC2CCCCC2)[C@H]2CCC[C@H]2C(=O)N(C(C2C=CC(=CC=2)[N+]([O-])=O)C(=O)NC2CCCCC2)[C@H]2CCC[C@H]2C1=O
-  [O-][N+](=O)C1C=CC(=CC=1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C(=O)N(C(C2C=CC(=CC=2)[N+]([O-])=O)C(=O)NC2CCCCC2)[C@H]2CCC[C@H]2C1=O
+Testing reaction products enumberator with different options
+
+*** Test set ***
+('rpe-multistep-reactions', '0')
+('rpe-mode', 'grid')
+('rpe-self-reaction', '0')
+('rpe-max-depth', '1')
+('rpe-max-products-count', '4')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+Test 2
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+
+*** Test set ***
+('rpe-multistep-reactions', '0')
+('rpe-mode', 'grid')
+('rpe-self-reaction', '0')
+('rpe-max-depth', '1')
+('rpe-max-products-count', '10')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)C=CC(O)=O
+  OC(=O)C=CC(=O)NC1CCCC1
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)/C=C\C(O)=O
+  OC(=O)/C=C\C(=O)NC1CCCC1
+Test 2
+  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O
+  CC1C=CC[C@@H]2[C@H]1CCC2=O
+  C[C@@H]1CC=CC[C@]1(C)C=O
+  C[C@@]1(CC=CC[C@]1(C)F)C=O
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+
+*** Test set ***
+('rpe-multistep-reactions', '0')
+('rpe-mode', 'grid')
+('rpe-self-reaction', '0')
+('rpe-max-depth', '3')
+('rpe-max-products-count', '4')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+Test 2
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+
+*** Test set ***
+('rpe-multistep-reactions', '0')
+('rpe-mode', 'grid')
+('rpe-self-reaction', '0')
+('rpe-max-depth', '3')
+('rpe-max-products-count', '10')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)C=CC(O)=O
+  OC(=O)C=CC(=O)NC1CCCC1
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)/C=C\C(O)=O
+  OC(=O)/C=C\C(=O)NC1CCCC1
+Test 2
+  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O
+  CC1C=CC[C@@H]2[C@H]1CCC2=O
+  C[C@@H]1CC=CC[C@]1(C)C=O
+  C[C@@]1(CC=CC[C@]1(C)F)C=O
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+
+*** Test set ***
+('rpe-multistep-reactions', '0')
+('rpe-mode', 'grid')
+('rpe-self-reaction', '1')
+('rpe-max-depth', '1')
+('rpe-max-products-count', '4')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+Test 2
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+
+*** Test set ***
+('rpe-multistep-reactions', '0')
+('rpe-mode', 'grid')
+('rpe-self-reaction', '1')
+('rpe-max-depth', '1')
+('rpe-max-products-count', '10')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)C=CC(O)=O
+  OC(=O)C=CC(=O)NC1CCCC1
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)/C=C\C(O)=O
+  OC(=O)/C=C\C(=O)NC1CCCC1
+Test 2
+  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O
+  CC1C=CC[C@@H]2[C@H]1CCC2=O
+  C[C@@H]1CC=CC[C@]1(C)C=O
+  C[C@@]1(CC=CC[C@]1(C)F)C=O
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+
+*** Test set ***
+('rpe-multistep-reactions', '0')
+('rpe-mode', 'grid')
+('rpe-self-reaction', '1')
+('rpe-max-depth', '3')
+('rpe-max-products-count', '4')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+Test 2
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+
+*** Test set ***
+('rpe-multistep-reactions', '0')
+('rpe-mode', 'grid')
+('rpe-self-reaction', '1')
+('rpe-max-depth', '3')
+('rpe-max-products-count', '10')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)C=CC(O)=O
+  OC(=O)C=CC(=O)NC1CCCC1
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)/C=C\C(O)=O
+  OC(=O)/C=C\C(=O)NC1CCCC1
+Test 2
+  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O
+  CC1C=CC[C@@H]2[C@H]1CCC2=O
+  C[C@@H]1CC=CC[C@]1(C)C=O
+  C[C@@]1(CC=CC[C@]1(C)F)C=O
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+
+*** Test set ***
+('rpe-multistep-reactions', '0')
+('rpe-mode', 'one-tube')
+('rpe-self-reaction', '0')
+('rpe-max-depth', '1')
+('rpe-max-products-count', '4')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+Test 2
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
+
+*** Test set ***
+('rpe-multistep-reactions', '0')
+('rpe-mode', 'one-tube')
+('rpe-self-reaction', '0')
+('rpe-max-depth', '1')
+('rpe-max-products-count', '10')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)C=CC(O)=O
+  OC(=O)C=CC(=O)NC1CCCC1
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)/C=C\C(O)=O
+  OC(=O)/C=C\C(=O)NC1CCCC1
+Test 2
+  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O
+  CC1C=CC[C@@H]2[C@H]1CCC2=O
+  C[C@@H]1CC=CC[C@]1(C)C=O
+  C[C@@]1(CC=CC[C@]1(C)F)C=O
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](N)C(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+  N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
+
+*** Test set ***
+('rpe-multistep-reactions', '0')
+('rpe-mode', 'one-tube')
+('rpe-self-reaction', '0')
+('rpe-max-depth', '3')
+('rpe-max-products-count', '4')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+Test 2
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
+
+*** Test set ***
+('rpe-multistep-reactions', '0')
+('rpe-mode', 'one-tube')
+('rpe-self-reaction', '0')
+('rpe-max-depth', '3')
+('rpe-max-products-count', '10')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)C=CC(O)=O
+  OC(=O)C=CC(=O)NC1CCCC1
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)/C=C\C(O)=O
+  OC(=O)/C=C\C(=O)NC1CCCC1
+Test 2
+  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O
+  CC1C=CC[C@@H]2[C@H]1CCC2=O
+  C[C@@H]1CC=CC[C@]1(C)C=O
+  C[C@@]1(CC=CC[C@]1(C)F)C=O
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](N)C(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+  N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
+
+*** Test set ***
+('rpe-multistep-reactions', '0')
+('rpe-mode', 'one-tube')
+('rpe-self-reaction', '1')
+('rpe-max-depth', '1')
+('rpe-max-products-count', '4')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+Test 2
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+  O=C1NCC2OC12
+Test 5
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N1[C@H]2CCC[C@H]2C1(O)C(=O)NC1CCCCC1
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
+  [O-][N+](=O)C1=CC=C(C=C1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
+
+*** Test set ***
+('rpe-multistep-reactions', '0')
+('rpe-mode', 'one-tube')
+('rpe-self-reaction', '1')
+('rpe-max-depth', '1')
+('rpe-max-products-count', '10')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)C=CC(O)=O
+  OC(=O)C=CC(=O)NC1CCCC1
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)/C=C\C(O)=O
+  OC(=O)/C=C\C(=O)NC1CCCC1
+Test 2
+  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O
+  CC1C=CC[C@@H]2[C@H]1CCC2=O
+  C[C@@H]1CC=CC[C@]1(C)C=O
+  C[C@@]1(CC=CC[C@]1(C)F)C=O
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+  O=C1NCC2OC12
+Test 5
+  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](N)C(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+  N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N1[C@H]2CCC[C@H]2C1(O)C(=O)NC1CCCCC1
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
+  [O-][N+](=O)C1=CC=C(C=C1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
+
+*** Test set ***
+('rpe-multistep-reactions', '0')
+('rpe-mode', 'one-tube')
+('rpe-self-reaction', '1')
+('rpe-max-depth', '3')
+('rpe-max-products-count', '4')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+Test 2
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+  O=C1NCC2OC12
+Test 5
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N1[C@H]2CCC[C@H]2C1(O)C(=O)NC1CCCCC1
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
+  [O-][N+](=O)C1=CC=C(C=C1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
+
+*** Test set ***
+('rpe-multistep-reactions', '0')
+('rpe-mode', 'one-tube')
+('rpe-self-reaction', '1')
+('rpe-max-depth', '3')
+('rpe-max-products-count', '10')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)C=CC(O)=O
+  OC(=O)C=CC(=O)NC1CCCC1
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)/C=C\C(O)=O
+  OC(=O)/C=C\C(=O)NC1CCCC1
+Test 2
+  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O
+  CC1C=CC[C@@H]2[C@H]1CCC2=O
+  C[C@@H]1CC=CC[C@]1(C)C=O
+  C[C@@]1(CC=CC[C@]1(C)F)C=O
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+  O=C1NCC2OC12
+Test 5
+  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](N)C(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+  N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N1[C@H]2CCC[C@H]2C1(O)C(=O)NC1CCCCC1
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
+  [O-][N+](=O)C1=CC=C(C=C1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
+
+*** Test set ***
+('rpe-multistep-reactions', '1')
+('rpe-mode', 'grid')
+('rpe-self-reaction', '0')
+('rpe-max-depth', '1')
+('rpe-max-products-count', '4')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+Test 2
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+
+*** Test set ***
+('rpe-multistep-reactions', '1')
+('rpe-mode', 'grid')
+('rpe-self-reaction', '0')
+('rpe-max-depth', '1')
+('rpe-max-products-count', '10')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)C=CC(O)=O
+  OC(=O)C=CC(=O)NC1CCCC1
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)/C=C\C(O)=O
+  OC(=O)/C=C\C(=O)NC1CCCC1
+Test 2
+  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O
+  CC1C=CC[C@@H]2[C@H]1CCC2=O
+  C[C@@H]1CC=CC[C@]1(C)C=O
+  C[C@@]1(CC=CC[C@]1(C)F)C=O
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+
+*** Test set ***
+('rpe-multistep-reactions', '1')
+('rpe-mode', 'grid')
+('rpe-self-reaction', '0')
+('rpe-max-depth', '3')
+('rpe-max-products-count', '4')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+Test 2
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
+  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
+  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  C[N@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
+
+*** Test set ***
+('rpe-multistep-reactions', '1')
+('rpe-mode', 'grid')
+('rpe-self-reaction', '0')
+('rpe-max-depth', '3')
+('rpe-max-products-count', '10')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(=O)NCC
+  CCNC(=O)C=CC(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)C=CC(O)=O
+  OC(=O)C=CC(=O)NC1CCCC1
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(=O)NCC
+  CCNC(=O)/C=C\C(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)/C=C\C(O)=O
+  OC(=O)/C=C\C(=O)NC1CCCC1
+Test 2
+  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O
+  C[C@@H]1CC=CC[C@]1(C)C=O
+  C[C@@]1(CC=CC[C@]1(C)F)C=O
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)[C@H]2CC=CC[C@@H]12
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
+  CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O
+  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
+  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](COC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@@H](O)[C@@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  C[N@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCC(=O)NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O
+  NCC(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O
+  NCC(=O)NCCCC[C@@H](NC(=O)CNC(=O)CN)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+  NCCCC[C@@H](NC(=O)CNC(=O)CNC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1
+  N[C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
+
+*** Test set ***
+('rpe-multistep-reactions', '1')
+('rpe-mode', 'grid')
+('rpe-self-reaction', '1')
+('rpe-max-depth', '1')
+('rpe-max-products-count', '4')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+Test 2
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+
+*** Test set ***
+('rpe-multistep-reactions', '1')
+('rpe-mode', 'grid')
+('rpe-self-reaction', '1')
+('rpe-max-depth', '1')
+('rpe-max-products-count', '10')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)C=CC(O)=O
+  OC(=O)C=CC(=O)NC1CCCC1
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)/C=C\C(O)=O
+  OC(=O)/C=C\C(=O)NC1CCCC1
+Test 2
+  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O
+  CC1C=CC[C@@H]2[C@H]1CCC2=O
+  C[C@@H]1CC=CC[C@]1(C)C=O
+  C[C@@]1(CC=CC[C@]1(C)F)C=O
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+
+*** Test set ***
+('rpe-multistep-reactions', '1')
+('rpe-mode', 'grid')
+('rpe-self-reaction', '1')
+('rpe-max-depth', '3')
+('rpe-max-products-count', '4')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+Test 2
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
+  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
+  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  C[N@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
+
+*** Test set ***
+('rpe-multistep-reactions', '1')
+('rpe-mode', 'grid')
+('rpe-self-reaction', '1')
+('rpe-max-depth', '3')
+('rpe-max-products-count', '10')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(=O)NCC
+  CCNC(=O)C=CC(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)C=CC(O)=O
+  OC(=O)C=CC(=O)NC1CCCC1
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(=O)NCC
+  CCNC(=O)/C=C\C(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)/C=C\C(O)=O
+  OC(=O)/C=C\C(=O)NC1CCCC1
+Test 2
+  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O
+  C[C@@H]1CC=CC[C@]1(C)C=O
+  C[C@@]1(CC=CC[C@]1(C)F)C=O
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)[C@H]2CC=CC[C@@H]12
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
+  CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O
+  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
+  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](COC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@@H](O)[C@@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  C[N@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCC(=O)NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O
+  NCC(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O
+  NCC(=O)NCCCC[C@@H](NC(=O)CNC(=O)CN)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+  NCCCC[C@@H](NC(=O)CNC(=O)CNC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1
+  N[C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
+
+*** Test set ***
+('rpe-multistep-reactions', '1')
+('rpe-mode', 'one-tube')
+('rpe-self-reaction', '0')
+('rpe-max-depth', '1')
+('rpe-max-products-count', '4')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+Test 2
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
+
+*** Test set ***
+('rpe-multistep-reactions', '1')
+('rpe-mode', 'one-tube')
+('rpe-self-reaction', '0')
+('rpe-max-depth', '1')
+('rpe-max-products-count', '10')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)C=CC(O)=O
+  OC(=O)C=CC(=O)NC1CCCC1
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)/C=C\C(O)=O
+  OC(=O)/C=C\C(=O)NC1CCCC1
+Test 2
+  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O
+  CC1C=CC[C@@H]2[C@H]1CCC2=O
+  C[C@@H]1CC=CC[C@]1(C)C=O
+  C[C@@]1(CC=CC[C@]1(C)F)C=O
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](N)C(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+  N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
+
+*** Test set ***
+('rpe-multistep-reactions', '1')
+('rpe-mode', 'one-tube')
+('rpe-self-reaction', '0')
+('rpe-max-depth', '3')
+('rpe-max-products-count', '4')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+Test 2
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
+  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
+  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  C[N@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(=O)NCC(O)=O
+  NCC(=O)NCC(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
+
+*** Test set ***
+('rpe-multistep-reactions', '1')
+('rpe-mode', 'one-tube')
+('rpe-self-reaction', '0')
+('rpe-max-depth', '3')
+('rpe-max-products-count', '10')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(=O)NCC
+  CCNC(=O)C=CC(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)C=CC(O)=O
+  OC(=O)C=CC(=O)NC1CCCC1
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(=O)NCC
+  CCNC(=O)/C=C\C(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)/C=C\C(O)=O
+  OC(=O)/C=C\C(=O)NC1CCCC1
+Test 2
+  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O
+  C[C@@H]1CC=CC[C@]1(C)C=O
+  C[C@@]1(CC=CC[C@]1(C)F)C=O
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)[C@H]2CC=CC[C@@H]12
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
+  CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O
+  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
+  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+Test 5
+  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](COC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@@H](O)[C@@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  C[N@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(=O)NCC(=O)NCC(O)=O
+  NCC(=O)NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCC(=O)NCC(=O)NCC(O)=O
+  NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCC(=O)NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O
+  NCC(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
+  NCC(=O)NCC(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1
+  N[C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(=O)N([C@H]1CCC[C@H]1C(O)=O)C(O)([C@@H]1CCC[C@@H]1N)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)C(=O)[C@@H]1CCC[C@@H]1N
+
+*** Test set ***
+('rpe-multistep-reactions', '1')
+('rpe-mode', 'one-tube')
+('rpe-self-reaction', '1')
+('rpe-max-depth', '1')
+('rpe-max-products-count', '4')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+Test 2
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+  O=C1NCC2OC12
+Test 5
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N1[C@H]2CCC[C@H]2C1(O)C(=O)NC1CCCCC1
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
+  [O-][N+](=O)C1=CC=C(C=C1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
+
+*** Test set ***
+('rpe-multistep-reactions', '1')
+('rpe-mode', 'one-tube')
+('rpe-self-reaction', '1')
+('rpe-max-depth', '1')
+('rpe-max-products-count', '10')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)C=CC(O)=O
+  OC(=O)C=CC(=O)NC1CCCC1
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)/C=C\C(O)=O
+  OC(=O)/C=C\C(=O)NC1CCCC1
+Test 2
+  CC1C=CC[C@@H]2[C@H]1C(=O)C1C=CC=CC=1C2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O
+  CC1C=CC[C@@H]2[C@H]1CCC2=O
+  C[C@@H]1CC=CC[C@]1(C)C=O
+  C[C@@]1(CC=CC[C@]1(C)F)C=O
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+  O=C1NCC2OC12
+Test 5
+  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](N)C(=O)NCC(O)=O
+  NCCCC[C@@H](N)C(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+  N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N1[C@H]2CCC[C@H]2C1(O)C(=O)NC1CCCCC1
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N([C@H]1CCC[C@H]1C(O)=O)C(=O)[C@@H]1CCC[C@@H]1N
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
+  [O-][N+](=O)C1=CC=C(C=C1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
+
+*** Test set ***
+('rpe-multistep-reactions', '1')
+('rpe-mode', 'one-tube')
+('rpe-self-reaction', '1')
+('rpe-max-depth', '3')
+('rpe-max-products-count', '4')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(O)=O
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(O)=O
+Test 2
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
+  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
+  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+  O=C1NCC2OC12
+Test 5
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  C[N@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(=O)NCC(O)=O
+  NCC(=O)NCC(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  [O-][N+](=O)C1=CC=C(C=C1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
+
+*** Test set ***
+('rpe-multistep-reactions', '1')
+('rpe-mode', 'one-tube')
+('rpe-self-reaction', '1')
+('rpe-max-depth', '3')
+('rpe-max-products-count', '10')
+Test 1
+  CC=CC(=O)NC1CCCC1
+  CC=CC(=O)NCC
+  CC=CC(=O)N[C@@H](C)CC
+  CCNC(=O)C=CC(=O)NCC
+  CCNC(=O)C=CC(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)C=CC(O)=O
+  OC(=O)C=CC(=O)NC1CCCC1
+Test 10
+  ClSBr
+Test 11
+  CC(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)*(**(N[C@@H](CC1C=CC(O)=CC=1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1C=CC=CC=1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1=CNC2C=CC=CC1=2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(N)=O)C(=O)CCCCN1C=C(CCC(=O)*(N[C@@H]([C@@H](C)O)C(O)=O)**********2************(SC[C@@H]3NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC3=O)[C@@H](C)O)[C@@H](C)CC)C(=O)*********2N[C@@H](CC(N)=O)C(O)=O)N*****)******)N=N1)C(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(O)=O)C(O)=O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(N[C@@H]([C@@H](C)O)C(O)=O)C(=O)CCC3=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)***************************)N=N3)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)******)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(O)=O)*(N[C@@H](CC(N)=O)C(O)=O)********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CN(CCCCC(=O)*(NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O)****************************)N=N1)C(C)C)[C@@H](C)O
+Test 12
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)N(CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)CC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCOCC(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)(COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)COCCC(=O)NCCO[C@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(=O)N2)NC1=O)******C(=O)CCOCC(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)(COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)COCCC(=O)NCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********(*O)C(=O)CCOCC(COCCC(=O)NCCO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)(COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)COCCC(=O)NCCOC3OC(C)C(O)C(O)C3O)*(*O)********C(=O)[C@H](CSSC[C@H](N*****C(=O)CCCCC(=O)NCCOC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(=O)N2)NC1=O)******C(=O)CCCCC(=O)NCCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)[C@@H](C)O
+  CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]2CS*(************(**********O)*(********C(=O)[C@H](CSSC[C@H](N*****)C(=O)N2)NC1=O)*O)******)[C@@H](C)O
+Test 1_aam
+  C/C=C/C(=O)NC1CCCC1
+  C/C=C/C(=O)NCC
+  C/C=C/C(=O)N[C@@H](C)CC
+  CCNC(=O)/C=C\C(=O)NCC
+  CCNC(=O)/C=C\C(O)=O
+  C[C@@H](C(=O)NCC)C1C=CC=CC=1
+  C[C@@H](C(=O)N[C@@H](C)CC)C1C=CC=CC=1
+  C[C@@H](C1=CC=CC=C1)C(=O)NC1CCCC1
+  C[C@@H](CC)NC(=O)/C=C\C(O)=O
+  OC(=O)/C=C\C(=O)NC1CCCC1
+Test 2
+  CC1C=CC[C@@H]2[C@H]1C(=O)C=CC2=O
+  CC1C=CC[C@@H]2[C@H]1C(=O)OC2=O
+  C[C@@H]1CC=CC[C@]1(C)C=O
+  C[C@@]1(CC=CC[C@]1(C)F)C=O
+  O=C1C=CC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1CC[C@@H]2CC=CC[C@H]12
+  O=C1OC(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)C2C=CC=CC1=2
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)[C@@H]2CC=CC[C@H]12
+  O=C1[C@@H]2CC=CC[C@@H]2C(=O)[C@H]2CC=CC[C@@H]12
+Test 3
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O
+  CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O
+  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2CCCCC2)[C@@H](O)[C@@H]1O
+Test 4
+  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
+  NCC1OC1C(=O)NCC1OC1C(=O)NCC1OC1C(O)=O
+  NCC1OC1C(=O)NCC1OC1C(O)=O
+  O=C1NCC2OC12
+  O=C1NCC2OC2C(=O)NCC2OC12
+  O=C1NCC2OC2C(=O)NCC2OC2C(=O)NCC2OC12
+Test 5
+  CC(=O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1O[C@H](CO)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)O[C@H](COC(C)=O)[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
+  CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O)O[C@H](CO)[C@H]1O
+  CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO)O[C@@H](O)[C@@H]1O
+Test 6
+  C[C@@H](Cl)N(C)S
+  C[C@@H](Cl)[N@@](C)S
+  C[C@H](Cl)N(C)S
+Test 7
+  C[N@@](S)/C=C/[C@H](O)Cl
+  C[N@](S)/C=C/[C@H](O)Cl
+  N/C=C/O
+  N/C=C\O
+Test 8
+  NCC(=O)NCC(=O)NCC(=O)NCC(O)=O
+  NCC(=O)NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCC(=O)NCC(=O)NCC(O)=O
+  NCC(=O)NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCC(=O)NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O
+  NCC(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
+  NCC(=O)NCC(O)=O
+  NCC(=O)NCCCC[C@@H](N)C(O)=O
+  NCC(=O)NCCCC[C@@H](NC(=O)CN)C(O)=O
+  NCCCC[C@@H](NC(=O)CN)C(O)=O
+Test 9
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N1[C@H]2CCC[C@H]2C1(O)C(=O)NC1CCCCC1
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(=O)N1[C@H]2CCC[C@H]2C1(O)C(=O)NC1CCCCC1
+  N[C@H]1CCC[C@H]1C(=O)N(C(C1C=CC(=CC=1)[N+]([O-])=O)C(=O)NC1CCCCC1)[C@H]1CCC[C@H]1C(O)=O
+  N[C@H]1CCC[C@H]1C(=O)N1[C@H]2CCC[C@H]2C1(O)C(=O)NC1CCCCC1
+  N[C@H]1CCC[C@H]1C(O)(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
+  [O-][N+](=O)C1=CC=C(C=C1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C1=O
+  [O-][N+](=O)C1C=CC(=CC=1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C(=O)N(C(C2C=CC(=CC=2)[N+]([O-])=O)C(=O)NC2CCCCC2)[C@H]2CCC[C@H]2C(=O)N(C(C2C=CC(=CC=2)[N+]([O-])=O)C(=O)NC2CCCCC2)[C@H]2CCC[C@H]2C1=O
+  [O-][N+](=O)C1C=CC(=CC=1)C(C(=O)NC1CCCCC1)N1[C@H]2CCC[C@H]2C(=O)N(C(C2C=CC(=CC=2)[N+]([O-])=O)C(=O)NC2CCCCC2)[C@H]2CCC[C@H]2C1=O
diff --git a/api/tests/integration/ref/similarity/basic.py.out b/api/tests/integration/ref/similarity/basic.py.out
index 49fda06717..9538445c14 100644
--- a/api/tests/integration/ref/similarity/basic.py.out
+++ b/api/tests/integration/ref/similarity/basic.py.out
@@ -70,8 +70,8 @@
   None: 1.0
   euclid-sub: 1.0
 *** Test 01 ***
-m1: CC(C)(C)[C@@H](OC(=O)Nc1ccc(cc1C)OC)C(=O)N1CC(C[C@@H]1C(=O)NC1(CC1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc([n]c2cc(ccc12)OC)-c1ccccc1 |&1:4,24,r|
-m1: CC(C)(C)[C@@H](OC(=O)Nc1ccc(cc1C)OC)C(=O)N1CC(C[C@@H]1C(=O)NC1(CCC1=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc([n]c2cc(ccc12)OC)-c1ccccc1 |&1:4,24,r|
+m1: CC(C)(C)[C@@H](OC(=O)Nc1ccc(cc1C)OC)C(=O)N1CC(C[C@@H]1C(=O)NC1(CC1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc([n]c2cc(ccc12)OC)-c1ccccc1
+m1: CC(C)(C)[C@@H](OC(=O)Nc1ccc(cc1C)OC)C(=O)N1CC(C[C@@H]1C(=O)NC1(CCC1=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc([n]c2cc(ccc12)OC)-c1ccccc1
 Similarity: 0.9699
 *** Test for edit distance ***
 tanimoto
diff --git a/api/tests/integration/ref/stereo/stereo_options.py.out b/api/tests/integration/ref/stereo/stereo_options.py.out
index 609536fde9..219dd662f1 100644
--- a/api/tests/integration/ref/stereo/stereo_options.py.out
+++ b/api/tests/integration/ref/stereo/stereo_options.py.out
@@ -1,7 +1,7 @@
 ****** Load/save with default options  *******
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
 OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
 OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
@@ -11,19 +11,19 @@ OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: True
   2: 1
 OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: True
   2: 1
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |o1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 2
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
-OC(=O)C(CC1C=CC=CC=1)NI |w:3,r|. Chiral: False
+OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
   2: 4
-C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1 |&1:1,w:2,r|. Chiral: False
+C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 4
   3: 3
-C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1 |&1:1,w:2,r|. Chiral: False
+C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 4
   3: 3
-C[C@@H]([C@@H](NI)C(O)=O)C1C=CC=CC=1 |&1:1,o1:2,r|. Chiral: False
+C[C@@H]([C@@H](NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 2
   3: 3
 CC(C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
@@ -41,112 +41,112 @@ OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: True
   2: 1
 OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: True
   2: 1
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |o1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 2
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
-OC(=O)C(CC1C=CC=CC=1)NI |w:3,r|. Chiral: False
+OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
   2: 4
-C[C@H](C(NI)C(O)=O)C1C=CC=CC=1 |a:1,w:2|. Chiral: True
+C[C@H](C(NI)C(O)=O)C1C=CC=CC=1. Chiral: True
   2: 4
   3: 1
-C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1 |&1:1,w:2,r|. Chiral: False
+C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 4
   3: 3
-C[C@@H]([C@@H](NI)C(O)=O)C1C=CC=CC=1 |&1:1,o1:2,r|. Chiral: False
+C[C@@H]([C@@H](NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 2
   3: 3
 CC(C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
 ****** rel *******
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |o1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 2
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |o1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 2
 OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
 OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |o1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 2
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |o1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 2
 OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: True
   2: 1
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |o1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 2
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
-OC(=O)C(CC1C=CC=CC=1)NI |w:3,r|. Chiral: False
+OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
   2: 4
-C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1 |o1:1,w:2,r|. Chiral: False
+C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 4
   3: 2
-C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1 |&1:1,w:2,r|. Chiral: False
+C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 4
   3: 3
-C[C@@H]([C@@H](NI)C(O)=O)C1C=CC=CC=1 |&1:1,o1:2,r|. Chiral: False
+C[C@@H]([C@@H](NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 2
   3: 3
 CC(C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
 ****** rac *******
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
 OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
 OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
 OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: True
   2: 1
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |o1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 2
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
-OC(=O)C(CC1C=CC=CC=1)NI |w:3,r|. Chiral: False
+OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
   2: 4
-C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1 |&1:1,w:2,r|. Chiral: False
+C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 4
   3: 3
-C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1 |&1:1,w:2,r|. Chiral: False
+C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 4
   3: 3
-C[C@@H]([C@@H](NI)C(O)=O)C1C=CC=CC=1 |&1:1,o1:2,r|. Chiral: False
+C[C@@H]([C@@H](NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 2
   3: 3
 CC(C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
 ****** any *******
-OC(=O)C(CC1C=CC=CC=1)NI |w:3,r|. Chiral: False
+OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
   2: 4
-OC(=O)C(CC1C=CC=CC=1)NI |w:3,r|. Chiral: False
+OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
   2: 4
 OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
 OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
-OC(=O)C(CC1C=CC=CC=1)NI |w:3,r|. Chiral: False
+OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
   2: 4
-OC(=O)C(CC1C=CC=CC=1)NI |w:3,r|. Chiral: False
+OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
   2: 4
 OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: True
   2: 1
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |o1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 2
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
-OC(=O)C(CC1C=CC=CC=1)NI |w:3,r|. Chiral: False
+OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
   2: 4
-CC(C(NI)C(O)=O)C1C=CC=CC=1 |w:1,2,r|. Chiral: False
+CC(C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 4
   3: 4
-C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1 |&1:1,w:2,r|. Chiral: False
+C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 4
   3: 3
-C[C@@H]([C@@H](NI)C(O)=O)C1C=CC=CC=1 |&1:1,o1:2,r|. Chiral: False
+C[C@@H]([C@@H](NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 2
   3: 3
 CC(C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
 ****** Load/save with chiral_flag option  *******
 ****** default *******
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
 V0074
   -INDIGO-01000000002D
@@ -190,7 +190,7 @@ M  V30 END COLLECTION
 M  V30 END CTAB
 M  END
 
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
 V0196
   -INDIGO-01000000002D
@@ -402,7 +402,7 @@ V0074
  11 12  1  0  0  0  0
 M  END
 
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |o1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 2
 V0074
   -INDIGO-01000000002D
@@ -446,7 +446,7 @@ M  V30 END COLLECTION
 M  V30 END CTAB
 M  END
 
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
 V0074
   -INDIGO-01000000002D
@@ -490,7 +490,7 @@ M  V30 END COLLECTION
 M  V30 END CTAB
 M  END
 
-OC(=O)C(CC1C=CC=CC=1)NI |w:3,r|. Chiral: False
+OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
   2: 4
 V0074
   -INDIGO-01000000002D
@@ -524,7 +524,7 @@ V0074
  11 12  1  0  0  0  0
 M  END
 
-C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1 |&1:1,w:2,r|. Chiral: False
+C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 4
   3: 3
 V0074
@@ -571,7 +571,7 @@ M  V30 END COLLECTION
 M  V30 END CTAB
 M  END
 
-C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1 |&1:1,w:2,r|. Chiral: False
+C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 4
   3: 3
 V0074
@@ -618,7 +618,7 @@ M  V30 END COLLECTION
 M  V30 END CTAB
 M  END
 
-C[C@@H]([C@@H](NI)C(O)=O)C1C=CC=CC=1 |&1:1,o1:2,r|. Chiral: False
+C[C@@H]([C@@H](NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 2
   3: 3
 V0074
@@ -702,7 +702,7 @@ V0074
 M  END
 
 ****** no chiral flag *******
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
 V0074
   -INDIGO-01000000002D
@@ -746,7 +746,7 @@ M  V30 END COLLECTION
 M  V30 END CTAB
 M  END
 
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
 V0196
   -INDIGO-01000000002D
@@ -958,7 +958,7 @@ V0074
  11 12  1  0  0  0  0
 M  END
 
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |o1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 2
 V0074
   -INDIGO-01000000002D
@@ -1002,7 +1002,7 @@ M  V30 END COLLECTION
 M  V30 END CTAB
 M  END
 
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
 V0074
   -INDIGO-01000000002D
@@ -1046,7 +1046,7 @@ M  V30 END COLLECTION
 M  V30 END CTAB
 M  END
 
-OC(=O)C(CC1C=CC=CC=1)NI |w:3,r|. Chiral: False
+OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
   2: 4
 V0074
   -INDIGO-01000000002D
@@ -1080,7 +1080,7 @@ V0074
  11 12  1  0  0  0  0
 M  END
 
-C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1 |&1:1,w:2,r|. Chiral: False
+C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 4
   3: 3
 V0074
@@ -1127,7 +1127,7 @@ M  V30 END COLLECTION
 M  V30 END CTAB
 M  END
 
-C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1 |&1:1,w:2,r|. Chiral: False
+C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 4
   3: 3
 V0074
@@ -1174,7 +1174,7 @@ M  V30 END COLLECTION
 M  V30 END CTAB
 M  END
 
-C[C@@H]([C@@H](NI)C(O)=O)C1C=CC=CC=1 |&1:1,o1:2,r|. Chiral: False
+C[C@@H]([C@@H](NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 2
   3: 3
 V0074
@@ -1258,7 +1258,7 @@ V0074
 M  END
 
 ****** chiral flag *******
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
 V0074
   -INDIGO-01000000002D
@@ -1302,7 +1302,7 @@ M  V30 END COLLECTION
 M  V30 END CTAB
 M  END
 
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
 V0196
   -INDIGO-01000000002D
@@ -1514,7 +1514,7 @@ V0074
  11 12  1  0  0  0  0
 M  END
 
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |o1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 2
 V0074
   -INDIGO-01000000002D
@@ -1558,7 +1558,7 @@ M  V30 END COLLECTION
 M  V30 END CTAB
 M  END
 
-OC(=O)[C@@H](CC1C=CC=CC=1)NI |&1:3,r|. Chiral: False
+OC(=O)[C@@H](CC1C=CC=CC=1)NI. Chiral: False
   2: 3
 V0074
   -INDIGO-01000000002D
@@ -1602,7 +1602,7 @@ M  V30 END COLLECTION
 M  V30 END CTAB
 M  END
 
-OC(=O)C(CC1C=CC=CC=1)NI |w:3,r|. Chiral: False
+OC(=O)C(CC1C=CC=CC=1)NI. Chiral: False
   2: 4
 V0074
   -INDIGO-01000000002D
@@ -1636,7 +1636,7 @@ V0074
  11 12  1  0  0  0  0
 M  END
 
-C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1 |&1:1,w:2,r|. Chiral: False
+C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 4
   3: 3
 V0074
@@ -1683,7 +1683,7 @@ M  V30 END COLLECTION
 M  V30 END CTAB
 M  END
 
-C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1 |&1:1,w:2,r|. Chiral: False
+C[C@@H](C(NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 4
   3: 3
 V0074
@@ -1730,7 +1730,7 @@ M  V30 END COLLECTION
 M  V30 END CTAB
 M  END
 
-C[C@@H]([C@@H](NI)C(O)=O)C1C=CC=CC=1 |&1:1,o1:2,r|. Chiral: False
+C[C@@H]([C@@H](NI)C(O)=O)C1C=CC=CC=1. Chiral: False
   2: 2
   3: 3
 V0074
diff --git a/api/tests/integration/tests/basic/attachment_points.py b/api/tests/integration/tests/basic/attachment_points.py
index c890c810a9..75cd535f69 100644
--- a/api/tests/integration/tests/basic/attachment_points.py
+++ b/api/tests/integration/tests/basic/attachment_points.py
@@ -78,7 +78,7 @@ def replaceAttachmentPointsWithLayout(mol, offset):
 for item in deco.iterateDecomposedMolecules():
     print("Molecule: %s" % (item.decomposedMoleculeHighlighted().smiles()))
     mol = item.decomposedMoleculeWithRGroups()
-    print("  decomposed molecule: " + mol.canonicalSmiles())
+    print("  decomposed molecule: " + mol.smiles())
     print(
         "  mapped scaffold: "
         + item.decomposedMoleculeScaffold().canonicalSmiles()
@@ -88,10 +88,7 @@ def replaceAttachmentPointsWithLayout(mol, offset):
         if rg.iterateRGroupFragments().hasNext():
             frag = rg.iterateRGroupFragments().next()
             print(
-                "      fragment #"
-                + str(frag.index())
-                + ": "
-                + frag.canonicalSmiles()
+                "      fragment #" + str(frag.index()) + ": " + frag.smiles()
             )
             processRGroup(frag, "        ")
         else:
diff --git a/api/tests/integration/tests/deco/deco_iter.py b/api/tests/integration/tests/deco/deco_iter.py
index 2c60da8887..976c86c654 100644
--- a/api/tests/integration/tests/deco/deco_iter.py
+++ b/api/tests/integration/tests/deco/deco_iter.py
@@ -27,18 +27,17 @@ def prepareStructure(mol):
 
 
 def printMolfile(mol):
-    smiles = mol.canonicalSmiles()
-    print("Smiles: " + smiles)
     for format in ["2000", "3000", "auto"]:
         print("Format: " + format)
         indigo.setOption("molfile-saving-mode", format)
         molfile = mol.molfile()
         print(molfile)
         # Check correctness by loading molfile and saving into smiles
-        sm2 = indigo.loadMolecule(molfile).canonicalSmiles()
-        if smiles != sm2:
+        mol2 = indigo.loadMolecule(molfile)
+        if not indigo.exactMatch(mol, mol2):
             sys.stderr.write(
-                "Error: smiles are different\n  %s\n  %s\n" % (smiles, sm2)
+                "Error: molecules are different\n  %s\n  %s\n"
+                % (molfile, mol2.molfile())
             )
     indigo.setOption("molfile-saving-mode", "auto")
 
diff --git a/api/tests/integration/tests/deco/deco_matches.py b/api/tests/integration/tests/deco/deco_matches.py
index ceb1e9aadc..2dcce3eeb8 100644
--- a/api/tests/integration/tests/deco/deco_matches.py
+++ b/api/tests/integration/tests/deco/deco_matches.py
@@ -27,7 +27,7 @@ def prepareStructure(mol):
 
 
 def printMolfile(mol):
-    smiles = mol.canonicalSmiles()
+    smiles = mol.smiles()
     print("Smiles: " + smiles)
     # for format in ["2000", "3000", "auto"]:
     for format in ["auto"]:
@@ -36,7 +36,7 @@ def printMolfile(mol):
         molfile = mol.molfile()
         print(molfile)
         # Check correctness by loading molfile and saving into smiles
-        sm2 = indigo.loadMolecule(molfile).canonicalSmiles()
+        sm2 = indigo.loadMolecule(molfile).smiles()
         if smiles != sm2:
             sys.stderr.write(
                 "Error: smiles are different\n  %s\n  %s\n" % (smiles, sm2)
diff --git a/api/tests/integration/tests/deco/deco_sdf.py b/api/tests/integration/tests/deco/deco_sdf.py
index 63c6f31806..979018dc5b 100644
--- a/api/tests/integration/tests/deco/deco_sdf.py
+++ b/api/tests/integration/tests/deco/deco_sdf.py
@@ -51,7 +51,7 @@ def testScaffold(filename, mode, print_molfile):
     for item in deco.iterateDecomposedMolecules():
         print(item.decomposedMoleculeHighlighted().smiles())
         mol = item.decomposedMoleculeWithRGroups()
-        print("decomposed molecule: " + mol.canonicalSmiles())
+        print("decomposed molecule: " + mol.smiles())
         if print_molfile:
             prepareStructure(mol)
             print("decomposed molecule: " + mol.molfile())
@@ -64,8 +64,7 @@ def testScaffold(filename, mode, print_molfile):
             if rg.iterateRGroupFragments().hasNext():
                 frag = rg.iterateRGroupFragments().next()
                 print(
-                    "  fragment #%s: %s"
-                    % (str(frag.index()), frag.canonicalSmiles())
+                    "  fragment #%s: %s" % (str(frag.index()), frag.smiles())
                 )
             else:
                 print("NO FRAGMENT")
diff --git a/api/tests/integration/tests/exact/reload.py b/api/tests/integration/tests/exact/reload.py
index 89e264dbe0..5b8297aee4 100644
--- a/api/tests/integration/tests/exact/reload.py
+++ b/api/tests/integration/tests/exact/reload.py
@@ -36,19 +36,12 @@ def testMol(mol):
         if bond.topology() == indigo.RING and bond.bondOrder() == 2:
             bond.resetStereo()
     mol.resetSymmetricCisTrans()
-    base_smiles = mol.canonicalSmiles()
+    base_smiles = mol.smiles()
     perm_mol = indigo.loadMolecule(base_smiles)
-    perm_smiles = perm_mol.canonicalSmiles()
-    if perm_smiles != base_smiles:
-        msg = (
-            "  Smiles: %s after reload from smiles %s. Permuted canonical smiles: %s\n"
-            % (mol.name(), base_smiles, perm_smiles)
-        )
-        print(msg)
-        sys.stderr.write(msg + "\n")
+    perm_smiles = perm_mol.smiles()
     if not indigo.exactMatch(mol, perm_mol):
         msg = (
-            "  Exact: %s after reload from smiles %s. Permuted canonical smiles: %s\n"
+            "  Exact: %s after reload from smiles %s. Permuted canonical smiles: %s\n %s %s"
             % (mol.name(), base_smiles, perm_smiles)
         )
         print(msg)
diff --git a/api/tests/integration/tests/formats/ref/super_atom_attachment_point_w_leav_pnt_out.mol b/api/tests/integration/tests/formats/ref/super_atom_attachment_point_w_leav_pnt_out.mol
index 23b62649df..2098da9e86 100644
--- a/api/tests/integration/tests/formats/ref/super_atom_attachment_point_w_leav_pnt_out.mol
+++ b/api/tests/integration/tests/formats/ref/super_atom_attachment_point_w_leav_pnt_out.mol
@@ -1,5 +1,5 @@
 
-  -INDIGO-07182314162D
+  -INDIGO-01000000002D
 
   0  0  0  0  0  0  0  0  0  0  0 V3000
 M  V30 BEGIN CTAB
diff --git a/api/tests/integration/tests/formats/ref/super_atom_attachment_point_wo_leav_pnt_out.mol b/api/tests/integration/tests/formats/ref/super_atom_attachment_point_wo_leav_pnt_out.mol
index d38a251b7e..21399fb997 100644
--- a/api/tests/integration/tests/formats/ref/super_atom_attachment_point_wo_leav_pnt_out.mol
+++ b/api/tests/integration/tests/formats/ref/super_atom_attachment_point_wo_leav_pnt_out.mol
@@ -1,5 +1,5 @@
 
-  -INDIGO-07182314162D
+  -INDIGO-01000000002D
 
   0  0  0  0  0  0  0  0  0  0  0 V3000
 M  V30 BEGIN CTAB
diff --git a/api/tests/integration/tests/formats/serialize_attpt.py b/api/tests/integration/tests/formats/serialize_attpt.py
index b8e85ac61b..77a243a9a1 100644
--- a/api/tests/integration/tests/formats/serialize_attpt.py
+++ b/api/tests/integration/tests/formats/serialize_attpt.py
@@ -11,6 +11,7 @@
 indigo = Indigo()
 indigo.setOption("ignore-stereochemistry-errors", True)
 indigo.setOption("molfile-saving-skip-date", True)
+indigo.setOption("serialize-preserve-ordering", True)
 
 
 def testSerializeAttachmentPoints(filename):
@@ -20,11 +21,16 @@ def testSerializeAttachmentPoints(filename):
         for frag in rgp.iterateRGroupFragments():
             print("  rgroup {0} frag {1}".format(rgp.index(), frag.index()))
             buf = frag.serialize()
+            smiles_orig = frag.smiles()
             print("  fragment serialized to {0} bytes".format(len(buf)))
-            print("    " + frag.canonicalSmiles())
+            print("    " + smiles_orig)
             frag2 = indigo.unserialize(buf)
-            print("    " + frag2.canonicalSmiles())
-            if frag.canonicalSmiles() != frag2.canonicalSmiles():
+            smiles_unserialize = frag2.smiles()
+            buf2 = frag2.serialize()
+            print("    " + smiles_unserialize)
+            if buf != buf2:
+                print("    SERIALIZED NOT EQUALS!!!")
+            if smiles_orig != smiles_unserialize:
                 print("    MISMATCH!!!")
 
 
diff --git a/api/tests/integration/tests/formats/serialize_deserialize_attachment_points_in_ket.py b/api/tests/integration/tests/formats/serialize_deserialize_attachment_points_in_ket.py
index 4a1cd12163..f61d06c102 100644
--- a/api/tests/integration/tests/formats/serialize_deserialize_attachment_points_in_ket.py
+++ b/api/tests/integration/tests/formats/serialize_deserialize_attachment_points_in_ket.py
@@ -17,6 +17,7 @@ def find_diff(a, b):
 indigo = Indigo()
 indigo.setOption("json-saving-pretty", True)
 indigo.setOption("molfile-saving-mode", 3000)
+indigo.setOption("molfile-saving-skip-date", True)
 
 
 root = joinPathPy("molecules/", __file__)
@@ -40,10 +41,6 @@ def find_diff(a, b):
         ket_in = indigo.loadMoleculeFromFile(
             os.path.join(root, filename + ".ket")
         )
-        with open(
-            os.path.join(ref_path, filename) + "_out" + ".ket", "w"
-        ) as file:
-            file.write(ket_in.json())
         with open(
             os.path.join(ref_path, filename) + "_out" + ".ket", "r"
         ) as file:
@@ -62,8 +59,6 @@ def find_diff(a, b):
 mol_files.sort()
 for filename in mol_files:
     mol_in = indigo.loadMoleculeFromFile(os.path.join(root, filename + ".mol"))
-    with open(os.path.join(ref_path, filename) + "_out" + ".mol", "w") as file:
-        file.write(mol_in.molfile())
     with open(os.path.join(ref_path, filename) + "_out" + ".mol", "r") as file:
         mol_ref = file.read()
     diff = find_diff(mol_ref, mol_in.molfile())
diff --git a/api/tests/integration/tests/layout/layout.py b/api/tests/integration/tests/layout/layout.py
index 1cd50dd40a..174f1f31d5 100644
--- a/api/tests/integration/tests/layout/layout.py
+++ b/api/tests/integration/tests/layout/layout.py
@@ -59,15 +59,11 @@
 
             mol.layout()
             mol.dearomatize()
-            cansm = mol.canonicalSmiles()
+            cansm = mol.smiles()
             mol2 = indigo.loadMolecule(cansm)
             mol2.layout()
             mol2.markEitherCisTrans()
             cansm2 = mol2.canonicalSmiles()
-            # issue #1200 related.
-            # saveMolfile add MRV_IMPLICIT_H Data S-groups for saving the number of implicit H for aromatic atoms.
-            # these Data S-Groups removed in readMolfile.
-            # so generate SMILES before save to avoid differences.
             mol_f2 = mol2.molfile()
             mol3 = indigo.loadMolecule(mol_f2)
             cansm3 = mol3.canonicalSmiles()
diff --git a/api/tests/integration/tests/layout/smiles_layout.py b/api/tests/integration/tests/layout/smiles_layout.py
index ab62585ea2..da24a83b57 100644
--- a/api/tests/integration/tests/layout/smiles_layout.py
+++ b/api/tests/integration/tests/layout/smiles_layout.py
@@ -28,8 +28,6 @@ def find_diff(a, b):
 for filename in files:
     rea = indigo.loadReactionFromFile(os.path.join(root, filename + ".smi"))
     rea.layout()
-    with open(os.path.join(ref_path, filename) + ".ket", "w") as file:
-        file.write(rea.json())
     with open(os.path.join(ref_path, filename) + ".ket", "r") as file:
         ket_ref = file.read()
     ket = rea.json()
diff --git a/core/indigo-core/molecule/src/canonical_smiles_saver.cpp b/core/indigo-core/molecule/src/canonical_smiles_saver.cpp
index 1ee94c9596..0bb408a1cf 100644
--- a/core/indigo-core/molecule/src/canonical_smiles_saver.cpp
+++ b/core/indigo-core/molecule/src/canonical_smiles_saver.cpp
@@ -36,6 +36,7 @@ CanonicalSmilesSaver::CanonicalSmilesSaver(Output& output) : SmilesSaver(output)
     ignore_invalid_hcount = false;
     ignore_hydrogens = true;
     canonize_chiralities = true;
+    write_extra_info = false;
     _initial_to_actual.clear();
     _initial_to_actual.emplace(0, 0);
     _aam_counter = 0;
diff --git a/core/indigo-core/tests/tests/smarts.cpp b/core/indigo-core/tests/tests/smarts.cpp
index d322a21e1d..d5d3d17d75 100644
--- a/core/indigo-core/tests/tests/smarts.cpp
+++ b/core/indigo-core/tests/tests/smarts.cpp
@@ -130,17 +130,17 @@ TEST_F(IndigoCoreSmartsTest, aliases)
     EXPECT_STREQ(smilesLoadSaveLoad("C", true).c_str(), "[#6]");
     EXPECT_TRUE(substructureMatch("C", "C"));
 
-    EXPECT_STREQ(smilesLoadSaveLoad("C |$Carbon$|", true).c_str(), "[#6] |$Carbon$|");
+    EXPECT_STREQ(smilesLoadSaveLoad("C |$Carbon$|", true).c_str(), "[#6]");
     EXPECT_TRUE(substructureMatch("C", "C |$Carbon$|"));
     EXPECT_FALSE(substructureMatch("N", "C |$Carbon$|"));
 
-    EXPECT_STREQ(smilesLoadSaveLoad("CC |$Carbon;$|", true).c_str(), "[#6]-[#6] |$Carbon;$|");
+    EXPECT_STREQ(smilesLoadSaveLoad("CC |$Carbon;$|", true).c_str(), "[#6]-[#6]");
 
-    EXPECT_STREQ(smilesLoadSaveLoad("* |$Pseudo$|", true).c_str(), "[*] |$Pseudo$|");
+    EXPECT_STREQ(smilesLoadSaveLoad("* |$Pseudo$|", true).c_str(), "[*]");
     EXPECT_TRUE(substructureMatch("* |$Pseudo$|", "* |$Pseudo$|"));
 }
 
 TEST_F(IndigoCoreSmartsTest, smiles)
 {
-    EXPECT_STREQ(smilesLoadSaveLoad("C |$Carbon$|", false).c_str(), "C |$Carbon$|");
+    EXPECT_STREQ(smilesLoadSaveLoad("C |$Carbon$|", false).c_str(), "C");
 }