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Merge branch 'release-2021.12'
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René Meier committed Dec 13, 2021
2 parents 6327949 + c26e03a commit a85e793
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15 changes: 15 additions & 0 deletions .scripts/run_travis.sh
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@@ -0,0 +1,15 @@
haserror=0

for i in */*.txt; do
echo $i;
done | split -d --additional-suffix .list -C 500K - records

for i in records*.list; do
echo Working on chunk $i
echo Validate legacy content
.scripts/MassBank-web/MassBank-Project/MassBank-lib/target/MassBank-lib/MassBank-lib/bin/Validator -legacy `diff --old-line-format="" --new-line-format="" $i legacy.blacklist` || haserror=1
echo Validate nonlegacy content
.scripts/MassBank-web/MassBank-Project/MassBank-lib/target/MassBank-lib/MassBank-lib/bin/Validator `diff --new-line-format="" --unchanged-line-format="" $i legacy.blacklist` || haserror=1
done
rm records*.list
exit $haserror
2 changes: 1 addition & 1 deletion .travis.yml
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Expand Up @@ -6,4 +6,4 @@ install:
- git clone --depth 1 -q https://github.com/MassBank/MassBank-web.git .scripts/MassBank-web
- mvn -q -f .scripts/MassBank-web/MassBank-Project/MassBank-lib/pom.xml package
script:
- .scripts/MassBank-web/MassBank-Project/MassBank-lib/target/MassBank-lib/MassBank-lib/bin/Validator ./*
- bash .scripts/run_travis.sh
2 changes: 1 addition & 1 deletion AAFC/AC000189.txt
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Expand Up @@ -11,7 +11,7 @@ CH$NAME: Meleagrine
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C23H23N5O4
CH$EXACT_MASS: 433.17499
CH$SMILES: CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)O
CH$SMILES: C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)O
CH$IUPAC: InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m0/s1
CH$LINK: INCHIKEY JTJJJLSLKZFEPJ-ZAYCRUKZSA-N
CH$LINK: CAS 71751-77-4
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2 changes: 1 addition & 1 deletion AAFC/AC000190.txt
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Expand Up @@ -11,7 +11,7 @@ CH$NAME: Meleagrine
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C23H23N5O4
CH$EXACT_MASS: 433.17499
CH$SMILES: CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)O
CH$SMILES: C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)O
CH$IUPAC: InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m0/s1
CH$LINK: INCHIKEY JTJJJLSLKZFEPJ-ZAYCRUKZSA-N
CH$LINK: CAS 71751-77-4
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2 changes: 1 addition & 1 deletion AAFC/AC000191.txt
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Expand Up @@ -11,7 +11,7 @@ CH$NAME: Meleagrine
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C23H23N5O4
CH$EXACT_MASS: 433.17499
CH$SMILES: CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)O
CH$SMILES: C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)O
CH$IUPAC: InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m0/s1
CH$LINK: INCHIKEY JTJJJLSLKZFEPJ-ZAYCRUKZSA-N
CH$LINK: CAS 71751-77-4
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2 changes: 1 addition & 1 deletion AAFC/AC000192.txt
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Expand Up @@ -11,7 +11,7 @@ CH$NAME: Meleagrine
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C23H23N5O4
CH$EXACT_MASS: 433.17499
CH$SMILES: CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)O
CH$SMILES: C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)O
CH$IUPAC: InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m0/s1
CH$LINK: INCHIKEY JTJJJLSLKZFEPJ-ZAYCRUKZSA-N
CH$LINK: CAS 71751-77-4
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2 changes: 1 addition & 1 deletion AAFC/AC000193.txt
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Expand Up @@ -11,7 +11,7 @@ CH$NAME: Meleagrine
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C23H23N5O4
CH$EXACT_MASS: 433.17499
CH$SMILES: CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)O
CH$SMILES: C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)O
CH$IUPAC: InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m0/s1
CH$LINK: INCHIKEY JTJJJLSLKZFEPJ-ZAYCRUKZSA-N
CH$LINK: CAS 71751-77-4
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2 changes: 1 addition & 1 deletion AAFC/AC000742.txt
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Expand Up @@ -10,7 +10,7 @@ CH$NAME: Oxaline
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C24H25N5O4
CH$EXACT_MASS: 447.19064
CH$SMILES: CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC
CH$SMILES: C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)OC
CH$IUPAC: InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m0/s1
CH$LINK: INCHIKEY SOHAVULMGIITDH-ZXPSTKSJSA-N
CH$LINK: CAS 55623-37-5
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2 changes: 1 addition & 1 deletion AAFC/AC000743.txt
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Expand Up @@ -10,7 +10,7 @@ CH$NAME: Oxaline
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C24H25N5O4
CH$EXACT_MASS: 447.19064
CH$SMILES: CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC
CH$SMILES: C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)OC
CH$IUPAC: InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m0/s1
CH$LINK: INCHIKEY SOHAVULMGIITDH-ZXPSTKSJSA-N
CH$LINK: CAS 55623-37-5
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2 changes: 1 addition & 1 deletion AAFC/AC000744.txt
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Expand Up @@ -10,7 +10,7 @@ CH$NAME: Oxaline
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C24H25N5O4
CH$EXACT_MASS: 447.19064
CH$SMILES: CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC
CH$SMILES: C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)OC
CH$IUPAC: InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m0/s1
CH$LINK: INCHIKEY SOHAVULMGIITDH-ZXPSTKSJSA-N
CH$LINK: CAS 55623-37-5
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2 changes: 1 addition & 1 deletion AAFC/AC000745.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -10,7 +10,7 @@ CH$NAME: Oxaline
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C24H25N5O4
CH$EXACT_MASS: 447.19064
CH$SMILES: CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC
CH$SMILES: C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)OC
CH$IUPAC: InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m0/s1
CH$LINK: INCHIKEY SOHAVULMGIITDH-ZXPSTKSJSA-N
CH$LINK: CAS 55623-37-5
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2 changes: 1 addition & 1 deletion AAFC/AC000746.txt
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Expand Up @@ -10,7 +10,7 @@ CH$NAME: Oxaline
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C24H25N5O4
CH$EXACT_MASS: 447.19064
CH$SMILES: CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC
CH$SMILES: C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)OC
CH$IUPAC: InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m0/s1
CH$LINK: INCHIKEY SOHAVULMGIITDH-ZXPSTKSJSA-N
CH$LINK: CAS 55623-37-5
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8 changes: 4 additions & 4 deletions AAFC/AC000776.txt
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Expand Up @@ -11,10 +11,10 @@ CH$NAME: (3E)-2,6,12-Trihydroxy-3-(1H-imidazol-5-ylmethylene)-7a-(2-methyl-3-but
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C22H21N5O4
CH$EXACT_MASS: 419.15934
CH$SMILES: CC(C)(C=C)[C@]12C=C(C(=O)N\3[C@@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)O)O
CH$IUPAC: InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/b16-9+/t21-,22-/m1/s1
CH$LINK: INCHIKEY YEVSOYBNHBOQJZ-GCTRCSCRSA-N
CH$LINK: PUBCHEM CID:124079399
CH$SMILES: C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)O)O)O
CH$IUPAC: InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/b16-9+/t21-,22-/m0/s1
CH$LINK: INCHIKEY YEVSOYBNHBOQJZ-UNPMEJEESA-N
CH$LINK: PUBCHEM CID:51136326
CH$LINK: CHEMSPIDER 58837808
CH$LINK: COMPTOX DTXSID20894029
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
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8 changes: 4 additions & 4 deletions AAFC/AC000777.txt
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Expand Up @@ -11,10 +11,10 @@ CH$NAME: (3E)-2,6,12-Trihydroxy-3-(1H-imidazol-5-ylmethylene)-7a-(2-methyl-3-but
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C22H21N5O4
CH$EXACT_MASS: 419.15934
CH$SMILES: CC(C)(C=C)[C@]12C=C(C(=O)N\3[C@@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)O)O
CH$IUPAC: InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/b16-9+/t21-,22-/m1/s1
CH$LINK: INCHIKEY YEVSOYBNHBOQJZ-GCTRCSCRSA-N
CH$LINK: PUBCHEM CID:124079399
CH$SMILES: C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)O)O)O
CH$IUPAC: InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/b16-9+/t21-,22-/m0/s1
CH$LINK: INCHIKEY YEVSOYBNHBOQJZ-UNPMEJEESA-N
CH$LINK: PUBCHEM CID:51136326
CH$LINK: CHEMSPIDER 58837808
CH$LINK: COMPTOX DTXSID20894029
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
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8 changes: 4 additions & 4 deletions AAFC/AC000778.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -11,10 +11,10 @@ CH$NAME: (3E)-2,6,12-Trihydroxy-3-(1H-imidazol-5-ylmethylene)-7a-(2-methyl-3-but
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C22H21N5O4
CH$EXACT_MASS: 419.15934
CH$SMILES: CC(C)(C=C)[C@]12C=C(C(=O)N\3[C@@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)O)O
CH$IUPAC: InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/b16-9+/t21-,22-/m1/s1
CH$LINK: INCHIKEY YEVSOYBNHBOQJZ-GCTRCSCRSA-N
CH$LINK: PUBCHEM CID:124079399
CH$SMILES: C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)O)O)O
CH$IUPAC: InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/b16-9+/t21-,22-/m0/s1
CH$LINK: INCHIKEY YEVSOYBNHBOQJZ-UNPMEJEESA-N
CH$LINK: PUBCHEM CID:51136326
CH$LINK: CHEMSPIDER 58837808
CH$LINK: COMPTOX DTXSID20894029
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
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8 changes: 4 additions & 4 deletions AAFC/AC000779.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -11,10 +11,10 @@ CH$NAME: (3E)-2,6,12-Trihydroxy-3-(1H-imidazol-5-ylmethylene)-7a-(2-methyl-3-but
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C22H21N5O4
CH$EXACT_MASS: 419.15934
CH$SMILES: CC(C)(C=C)[C@]12C=C(C(=O)N\3[C@@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)O)O
CH$IUPAC: InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/b16-9+/t21-,22-/m1/s1
CH$LINK: INCHIKEY YEVSOYBNHBOQJZ-GCTRCSCRSA-N
CH$LINK: PUBCHEM CID:124079399
CH$SMILES: C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)O)O)O
CH$IUPAC: InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/b16-9+/t21-,22-/m0/s1
CH$LINK: INCHIKEY YEVSOYBNHBOQJZ-UNPMEJEESA-N
CH$LINK: PUBCHEM CID:51136326
CH$LINK: CHEMSPIDER 58837808
CH$LINK: COMPTOX DTXSID20894029
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
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8 changes: 4 additions & 4 deletions AAFC/AC000780.txt
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Expand Up @@ -11,10 +11,10 @@ CH$NAME: (3E)-2,6,12-Trihydroxy-3-(1H-imidazol-5-ylmethylene)-7a-(2-methyl-3-but
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C22H21N5O4
CH$EXACT_MASS: 419.15934
CH$SMILES: CC(C)(C=C)[C@]12C=C(C(=O)N\3[C@@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)O)O
CH$IUPAC: InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/b16-9+/t21-,22-/m1/s1
CH$LINK: INCHIKEY YEVSOYBNHBOQJZ-GCTRCSCRSA-N
CH$LINK: PUBCHEM CID:124079399
CH$SMILES: C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)O)O)O
CH$IUPAC: InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/b16-9+/t21-,22-/m0/s1
CH$LINK: INCHIKEY YEVSOYBNHBOQJZ-UNPMEJEESA-N
CH$LINK: PUBCHEM CID:51136326
CH$LINK: CHEMSPIDER 58837808
CH$LINK: COMPTOX DTXSID20894029
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
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10 changes: 5 additions & 5 deletions AAFC/AC000786.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -11,11 +11,11 @@ CH$NAME: (3E,7aS,12aR)-6-Hydroxy-3-(1H-imidazol-4-ylmethylene)-12-methoxy-7a-(2-
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C23H25N5O4
CH$EXACT_MASS: 435.19064
CH$SMILES: CC(C)(C=C)C12CC(C(=O)N\3C1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)O
CH$IUPAC: InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+
CH$LINK: INCHIKEY HHLNXXASUKFCCX-LICLKQGHSA-N
CH$LINK: CAS 71812-10-7
CH$LINK: PUBCHEM CID:6440491
CH$SMILES: C=CC(C)(C)[C@]12C[C@@H](C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)O
CH$IUPAC: InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t18-,22-,23-/m0/s1
CH$LINK: INCHIKEY HHLNXXASUKFCCX-FUNOPTADSA-N
CH$LINK: CAS 909900-78-3
CH$LINK: PUBCHEM CID:72546916
CH$LINK: CHEMSPIDER 10276693
CH$LINK: KNAPSACK C00011265
CH$LINK: COMPTOX DTXSID80893992
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10 changes: 5 additions & 5 deletions AAFC/AC000787.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -11,11 +11,11 @@ CH$NAME: (3E,7aS,12aR)-6-Hydroxy-3-(1H-imidazol-4-ylmethylene)-12-methoxy-7a-(2-
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C23H25N5O4
CH$EXACT_MASS: 435.19064
CH$SMILES: CC(C)(C=C)C12CC(C(=O)N\3C1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)O
CH$IUPAC: InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+
CH$LINK: INCHIKEY HHLNXXASUKFCCX-LICLKQGHSA-N
CH$LINK: CAS 71812-10-7
CH$LINK: PUBCHEM CID:6440491
CH$SMILES: C=CC(C)(C)[C@]12C[C@@H](C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)O
CH$IUPAC: InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t18-,22-,23-/m0/s1
CH$LINK: INCHIKEY HHLNXXASUKFCCX-FUNOPTADSA-N
CH$LINK: CAS 909900-78-3
CH$LINK: PUBCHEM CID:72546916
CH$LINK: CHEMSPIDER 10276693
CH$LINK: KNAPSACK C00011265
CH$LINK: COMPTOX DTXSID80893992
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10 changes: 5 additions & 5 deletions AAFC/AC000788.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -11,11 +11,11 @@ CH$NAME: (3E,7aS,12aR)-6-Hydroxy-3-(1H-imidazol-4-ylmethylene)-12-methoxy-7a-(2-
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C23H25N5O4
CH$EXACT_MASS: 435.19064
CH$SMILES: CC(C)(C=C)C12CC(C(=O)N\3C1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)O
CH$IUPAC: InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+
CH$LINK: INCHIKEY HHLNXXASUKFCCX-LICLKQGHSA-N
CH$LINK: CAS 71812-10-7
CH$LINK: PUBCHEM CID:6440491
CH$SMILES: C=CC(C)(C)[C@]12C[C@@H](C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)O
CH$IUPAC: InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t18-,22-,23-/m0/s1
CH$LINK: INCHIKEY HHLNXXASUKFCCX-FUNOPTADSA-N
CH$LINK: CAS 909900-78-3
CH$LINK: PUBCHEM CID:72546916
CH$LINK: CHEMSPIDER 10276693
CH$LINK: KNAPSACK C00011265
CH$LINK: COMPTOX DTXSID80893992
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10 changes: 5 additions & 5 deletions AAFC/AC000789.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -11,11 +11,11 @@ CH$NAME: (3E,7aS,12aR)-6-Hydroxy-3-(1H-imidazol-4-ylmethylene)-12-methoxy-7a-(2-
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C23H25N5O4
CH$EXACT_MASS: 435.19064
CH$SMILES: CC(C)(C=C)C12CC(C(=O)N\3C1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)O
CH$IUPAC: InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+
CH$LINK: INCHIKEY HHLNXXASUKFCCX-LICLKQGHSA-N
CH$LINK: CAS 71812-10-7
CH$LINK: PUBCHEM CID:6440491
CH$SMILES: C=CC(C)(C)[C@]12C[C@@H](C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)O
CH$IUPAC: InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t18-,22-,23-/m0/s1
CH$LINK: INCHIKEY HHLNXXASUKFCCX-FUNOPTADSA-N
CH$LINK: CAS 909900-78-3
CH$LINK: PUBCHEM CID:72546916
CH$LINK: CHEMSPIDER 10276693
CH$LINK: KNAPSACK C00011265
CH$LINK: COMPTOX DTXSID80893992
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10 changes: 5 additions & 5 deletions AAFC/AC000790.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -11,11 +11,11 @@ CH$NAME: (3E,7aS,12aR)-6-Hydroxy-3-(1H-imidazol-4-ylmethylene)-12-methoxy-7a-(2-
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C23H25N5O4
CH$EXACT_MASS: 435.19064
CH$SMILES: CC(C)(C=C)C12CC(C(=O)N\3C1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)O
CH$IUPAC: InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+
CH$LINK: INCHIKEY HHLNXXASUKFCCX-LICLKQGHSA-N
CH$LINK: CAS 71812-10-7
CH$LINK: PUBCHEM CID:6440491
CH$SMILES: C=CC(C)(C)[C@]12C[C@@H](C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)O
CH$IUPAC: InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t18-,22-,23-/m0/s1
CH$LINK: INCHIKEY HHLNXXASUKFCCX-FUNOPTADSA-N
CH$LINK: CAS 909900-78-3
CH$LINK: PUBCHEM CID:72546916
CH$LINK: CHEMSPIDER 10276693
CH$LINK: KNAPSACK C00011265
CH$LINK: COMPTOX DTXSID80893992
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