| SH1 | Name: | N-[(2-PHENYLETHYL)SULFONYL]-D-SERYL-N-[(1S)-4-[(DIAMINOMETHYLENE)AMINO]-1-(HYDROXYMETHYL)BUTYL]-L-ALANINAMIDE | Formula: | C20 H34 N6 O6 S | SMILES: | O=C(NC(CCC/N=C(N)N)CO)C(NC(=O)C(NS(=O)(=O)CCc1ccccc1)CO)C | InChi: | InChI=1S/C20H34N6O6S/c1-14(18(29)25-16(12-27)8-5-10-23-20(21)22)24-19(30)17(13-28)26-33(31,32)11-9-15-6-3-2-4-7-15/h2-4,6-7,14,16-17,26-28H,5,8-13H2,1H3,(H,24,30)(H,25,29)(H4,21,22,23)/t14-,16-,17+/m0/s1 | Definition date: | 2004-06-15 | Last modified: | 2024-09-27 | Identifier: | N-[(2-phenylethyl)sulfonyl]-D-seryl-N-[(1S)-4-[(diaminomethylidene)amino]-1-(hydroxymethyl)butyl]-L-alaninamide |
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| VB7 | Name: | {(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate | Formula: | C24 H26 N4 O6 S2 | SMILES: | c4ncc(C(c3cc(C2c1ccccc1CCO2)cs3)=O)c(n4)NC5CC(C(C5)O)COS(=O)(N)=O | InChi: | InChI=1S/C24H26N4O6S2/c25-36(31,32)34-11-15-7-17(9-20(15)29)28-24-19(10-26-13-27-24)22(30)21-8-16(12-35-21)23-18-4-2-1-3-14(18)5-6-33-23/h1-4,8,10,12-13,15,17,20,23,29H,5-7,9,11H2,(H2,25,31,32)(H,26,27,28)/t15-,17-,20+,23+/m1/s1 | Definition date: | 2020-07-22 | Last modified: | 2024-09-27 | Release date: | 2021-03-24 | Identifier: | {(1R,2S,4R)-4-[(5-{4-[(1R)-3,4-dihydro-1H-2-benzopyran-1-yl]thiophene-2-carbonyl}pyrimidin-4-yl)amino]-2-hydroxycyclopentyl}methyl sulfamate |
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| VPV | Name: | (2E,4R)-2-{[(5S)-5-amino-5-carboxypentyl]imino}-4-hydroxyheptanedioic acid | Formula: | C13 H22 N2 O7 | SMILES: | C(=O)(O)C(N)CCCC/N=C(/C(O)=O)CC(CCC(=O)O)O | InChi: | InChI=1S/C13H22N2O7/c14-9(12(19)20)3-1-2-6-15-10(13(21)22)7-8(16)4-5-11(17)18/h8-9,16H,1-7,14H2,(H,17,18)(H,19,20)(H,21,22)/b15-10+/t8-,9+/m1/s1 | Definition date: | 2020-09-02 | Last modified: | 2024-09-27 | Release date: | 2021-09-22 | Identifier: | (2E,4R)-2-{[(5S)-5-amino-5-carboxypentyl]imino}-4-hydroxyheptanedioic acid |
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| JW8 | Name: | {4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid | Formula: | C9 H12 B N O4 S | SMILES: | c1(ccc(B(O)O)cc1)S(=O)(N2CCC2)=O | InChi: | InChI=1S/C9H12BNO4S/c12-10(13)8-2-4-9(5-3-8)16(14,15)11-6-1-7-11/h2-5,12-13H,1,6-7H2 | Definition date: | 2016-09-28 | Last modified: | 2024-09-27 | Release date: | 2017-01-11 | Identifier: | {4-[(azetidin-1-yl)sulfonyl]phenyl}boronic acid |
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| TA1 | Name: | TAXOL | Formula: | C47 H51 N O14 | SMILES: | O=C(c1ccccc1)NC(c2ccccc2)C(O)C(=O)OC5C(=C4C(OC(=O)C)C(=O)C7(C(C(OC(=O)c3ccccc3)C(O)(C4(C)C)C5)C6(OC(=O)C)C(OC6)CC7O)C)C | InChi: | InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1 | Definition date: | 2001-07-05 | Last modified: | 2024-09-27 | Identifier: | (2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4,10-bis(acetyloxy)-1,7-dihydroxy-13-({(2R,3S)-2-hydroxy-3-phenyl-3-[(phenylcarbonyl)amino]propanoyl}oxy)-9-oxo-5,20-epoxytax-11-en-2-yl benzoate |
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| X3H | Name: | PIRONETIN | Formula: | C19 H34 O4 | SMILES: | CC[CH]1CCC(=O)O[CH]1C[CH](O)[CH](C)[CH](OC)[CH](C)CC=CC | InChi: | InChI=1S/C19H34O4/c1-6-8-9-13(3)19(22-5)14(4)16(20)12-17-15(7-2)10-11-18(21)23-17/h6,8,13-17,19-20H,7,9-12H2,1-5H3/b8-6+/t13-,14-,15+,16+,17+,19+/m0/s1 | Definition date: | 2015-11-17 | Last modified: | 2024-09-27 | Release date: | 2016-05-18 | Identifier: | (5R,6R)-5-ethyl-6-[(E,2R,3S,4R,5S)-4-methoxy-3,5-dimethyl-2-oxidanyl-non-7-enyl]oxan-2-one |
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| X3I | Name: | (5R)-5-{(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name) | Formula: | C28 H43 F O2 | SMILES: | FCC(=O)CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OCC#C | InChi: | InChI=1S/C28H43FO2/c1-5-16-31-22-12-14-27(3)20(17-22)7-9-23-25-11-10-24(19(2)6-8-21(30)18-29)28(25,4)15-13-26(23)27/h1,19-20,22-26H,6-18H2,2-4H3/t19-,20-,22-,23+,24-,25+,26+,27+,28-/m1/s1 | Definition date: | 2022-10-26 | Last modified: | 2024-09-27 | Release date: | 2023-11-15 | Identifier: | (5R)-5-{(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name) |
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| TA2 | Name: | (2R,3S)-3-AMINO-3-PHENYLPROPANE-1,2-DIOL | Formula: | C9 H11 N O3 | SMILES: | OCC(O)C(N)c1ccccc1 | InChi: | InChI=1S/C9H11NO3/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)/t7-,8+/m0/s1 | Definition date: | 2006-09-22 | Last modified: | 2024-09-27 | Identifier: | (2R,3S)-3-amino-3-phenylpropane-1,2-diol |
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| YWF | Name: | gamma-aminobutenoic acid | Formula: | C4 H7 N O2 | SMILES: | NCC=CC(O)=O | InChi: | InChI=1S/C4H7NO2/c5-3-1-2-4(6)7/h1-2H,3,5H2,(H,6,7)/b2-1+ | Synonyms: | (E)-4-azanylbut-2-enoic acid | Definition date: | 2023-06-22 | Last modified: | 2024-09-27 | Release date: | 2024-06-05 | Identifier: | (~{E})-4-azanylbut-2-enoic acid |
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| TOO | Name: | (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form | Formula: | C61 H81 N13 O7 | SMILES: | CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CCCC(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1 | InChi: | InChI=1S/C61H81N13O7/c1-41(63-2)59(77)68-56(43-15-5-3-6-16-43)61(79)73-37-45(36-51(73)60(78)67-50-22-11-17-42-14-9-10-21-49(42)50)66-52(75)39-80-35-34-71-32-30-70(31-33-71)28-13-23-53(76)72-29-12-18-46(38-72)74-58-54(57(62)64-40-65-58)55(69-74)44-24-26-48(27-25-44)81-47-19-7-4-8-20-47/h4,7-10,14,19-21,24-27,40-41,43,45-46,50-51,56,63H,3,5-6,11-13,15-18,22-23,28-39H2,1-2H3,(H,66,75)(H,67,78)(H,68,77)(H2,62,64,65)/t41-,45-,46-,50-,51+,56+/m1/s1 | Definition date: | 2022-07-27 | Last modified: | 2024-09-27 | Release date: | 2023-03-08 | Identifier: | (4R)-4-(2-{2-[4-(4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobutyl)piperazin-1-yl]ethoxy}acetamido)-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide |
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| YHA | Name: | Homocitrulline | Formula: | C7 H15 N3 O3 | SMILES: | NC(CCCCNC(N)=O)C(=O)O | InChi: | InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1 | Synonyms: | N~6~-carbamoyl-L-lysine | Definition date: | 2021-03-04 | Last modified: | 2024-09-27 | Release date: | 2022-05-25 | Identifier: | N~6~-carbamoyl-L-lysine |
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| IO8 | Name: | 2-[2-(aminomethyl)-4-(1H-indol-3-ylmethyl)-5-oxidanylidene-4H-imidazol-1-yl]ethanoic acid | Formula: | C15 H14 N4 O3 | SMILES: | NCC1=NC(=Cc2c[nH]c3ccccc23)C(=O)N1CC(O)=O | InChi: | InChI=1S/C15H14N4O3/c16-6-13-18-12(15(22)19(13)8-14(20)21)5-9-7-17-11-4-2-1-3-10(9)11/h1-5,7,17H,6,8,16H2,(H,20,21)/b12-5- | Synonyms: | CHROMOPHORE (GLY-TRP-GLY) | Definition date: | 2022-04-01 | Last modified: | 2024-09-27 | Release date: | 2022-05-04 | Identifier: | 2-[(4~{Z})-2-(aminomethyl)-4-(1~{H}-indol-3-ylmethylidene)-5-oxidanylidene-imidazol-1-yl]ethanoic acid |
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| X3K | Name: | N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide | Formula: | C16 H13 N3 O | SMILES: | C=CC(=O)Nc1cccc(c1)c2ccnc3[nH]ccc23 | InChi: | InChI=1S/C16H13N3O/c1-2-15(20)19-12-5-3-4-11(10-12)13-6-8-17-16-14(13)7-9-18-16/h2-10H,1H2,(H,17,18)(H,19,20) | Synonyms: | N-(3-(1h-pyrrolo[2,3-B]pyridin-4-yl)phenyl)acrylamide | Definition date: | 2023-05-31 | Last modified: | 2024-09-27 | Release date: | 2023-07-05 | Identifier: | ~{N}-[3-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide |
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| VBA | Name: | [(1R,2R,3S,4R)-4-{[5-(1-benzyl-1H-pyrazole-3-carbonyl)pyrimidin-4-yl]amino}-2,3-dihydroxycyclopentyl]methyl sulfamate | Formula: | C21 H24 N6 O6 S | SMILES: | C1C(COS(=O)(N)=O)C(C(C1Nc2c(cncn2)C(c4ccn(Cc3ccccc3)n4)=O)O)O | InChi: | InChI=1S/C21H24N6O6S/c22-34(31,32)33-11-14-8-17(20(30)18(14)28)25-21-15(9-23-12-24-21)19(29)16-6-7-27(26-16)10-13-4-2-1-3-5-13/h1-7,9,12,14,17-18,20,28,30H,8,10-11H2,(H2,22,31,32)(H,23,24,25)/t14-,17-,18-,20+/m1/s1 | Definition date: | 2020-07-22 | Last modified: | 2024-09-27 | Release date: | 2021-03-24 | Identifier: | [(1R,2R,3S,4R)-4-{[5-(1-benzyl-1H-pyrazole-3-carbonyl)pyrimidin-4-yl]amino}-2,3-dihydroxycyclopentyl]methyl sulfamate |
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| TA4 | Name: | (S)-2-[4-(AMINOMETHYL)-1H-1,2,3-TRIAZOL-1-YL]-4-METHYLPENTANOIC ACID | Formula: | C9 H16 N4 O2 | SMILES: | O=C(O)C(n1nnc(c1)CN)CC(C)C | InChi: | InChI=1S/C9H16N4O2/c1-6(2)3-8(9(14)15)13-5-7(4-10)11-12-13/h5-6,8H,3-4,10H2,1-2H3,(H,14,15)/t8-/m0/s1 | Definition date: | 2004-08-13 | Last modified: | 2024-09-27 | Identifier: | (2S)-2-[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]-4-methylpentanoic acid |
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| SV6 | Name: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide | Formula: | C36 H55 N7 O6 | SMILES: | O=C(NC1CC1)C(O)C(NC(=O)C4N(C(=O)C(NC(=O)C(NC(=O)c2nccnc2)C3CCCCC3)C(C)(C)C)CC5CCCC45)CCC | InChi: | InChI=1S/C36H55N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-30,44H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,29+,30+/m0/s1 | Synonyms: | TELAPREVIR, bound form | Definition date: | 2011-08-08 | Last modified: | 2024-09-27 | Release date: | 2012-08-31 | Identifier: | (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide (non-preferred name) |
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| UV2 | Name: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid | Formula: | C22 H33 N3 O8 S2 | SMILES: | CC(C)CC(NC(=O)OCCSc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O | InChi: | InChI=1S/C22H33N3O8S2/c1-14(2)12-17(25-22(29)33-10-11-34-16-6-4-3-5-7-16)20(27)24-18(21(28)35(30,31)32)13-15-8-9-23-19(15)26/h3-7,14-15,17-18,21,28H,8-13H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t15-,17-,18-,21+/m0/s1 | Definition date: | 2022-08-26 | Last modified: | 2024-09-27 | Release date: | 2022-09-07 | Identifier: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid |
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| TOQ | Name: | 6,7-dihydroxy-L-tryptophan | Formula: | C11 H12 N2 O4 | SMILES: | O=C(O)C(N)Cc2c1ccc(O)c(O)c1nc2 | InChi: | InChI=1S/C11H12N2O4/c12-7(11(16)17)3-5-4-13-9-6(5)1-2-8(14)10(9)15/h1-2,4,7,13-15H,3,12H2,(H,16,17)/t7-/m0/s1 | Definition date: | 2011-07-22 | Last modified: | 2024-09-27 | Identifier: | 6,7-dihydroxy-L-tryptophan |
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| ZKO | Name: | N-SUCCINYL-GLUTAMINE | Formula: | C9 H14 N2 O6 | SMILES: | NC(=O)CC[CH](NC(=O)CCC(O)=O)C(O)=O | InChi: | InChI=1S/C9H14N2O6/c10-6(12)2-1-5(9(16)17)11-7(13)3-4-8(14)15/h5H,1-4H2,(H2,10,12)(H,11,13)(H,14,15)(H,16,17)/t5-/m0/s1 | Synonyms: | 5-azanyl-5-oxidanylidene-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]pentanoic acid | Definition date: | 2024-01-22 | Last modified: | 2024-09-27 | Release date: | 2024-04-24 | Identifier: | 5-azanyl-5-oxidanylidene-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]pentanoic acid |
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| YWJ | Name: | 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide | Formula: | C25 H34 N4 O5 | SMILES: | COc1cccc2[NH]c(cc12)C(=O)NC(CC(C)C)C(=O)NC(CC1CCCNC1=O)C(C)=O | InChi: | InChI=1S/C25H34N4O5/c1-14(2)11-20(24(32)28-19(15(3)30)12-16-7-6-10-26-23(16)31)29-25(33)21-13-17-18(27-21)8-5-9-22(17)34-4/h5,8-9,13-14,16,19-20,27H,6-7,10-12H2,1-4H3,(H,26,31)(H,28,32)(H,29,33)/t16-,19-,20-/m0/s1 | Definition date: | 2021-04-01 | Last modified: | 2024-09-27 | Release date: | 2021-07-21 | Identifier: | 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide |
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| YHD | Name: | N-[(1R)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-L-prolinamide | Formula: | C20 H25 B N2 O3 | SMILES: | O=C(NC(Cc1ccc(cc1)c1ccccc1)B(O)O)C1CCCN1C | InChi: | InChI=1S/C20H25BN2O3/c1-23-13-5-8-18(23)20(24)22-19(21(25)26)14-15-9-11-17(12-10-15)16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19,25-26H,5,8,13-14H2,1H3,(H,22,24)/t18-,19-/m0/s1 | Definition date: | 2021-03-08 | Last modified: | 2024-09-27 | Release date: | 2021-09-22 | Identifier: | N-[(1R)-2-([1,1'-biphenyl]-4-yl)-1-boronoethyl]-1-methyl-L-prolinamide |
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| XZP | Name: | (1R,2R)-2-aminocyclopentane-1-carboxylic acid | Formula: | C6 H11 N O2 | SMILES: | O=C(C1CCCC1N)O | InChi: | InChI=1S/C6H11NO2/c7-5-3-1-2-4(5)6(8)9/h4-5H,1-3,7H2,(H,8,9)/t4-,5-/m1/s1 | Definition date: | 2017-05-18 | Last modified: | 2024-09-27 | Release date: | 2018-02-21 | Identifier: | (1R,2R)-2-aminocyclopentane-1-carboxylic acid |
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| SH7 | Name: | (3-chlorophenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate | Formula: | C17 H11 Cl O4 | SMILES: | Cc1ccc2OC(=O)C(=Cc2c1)C(=O)Oc3cccc(Cl)c3 | InChi: | InChI=1S/C17H11ClO4/c1-10-5-6-15-11(7-10)8-14(17(20)22-15)16(19)21-13-4-2-3-12(18)9-13/h2-9H,1H3 | Definition date: | 2019-08-07 | Last modified: | 2024-09-27 | Release date: | 2020-05-20 | Identifier: | (3-chlorophenyl) 6-methyl-2-oxidanylidene-chromene-3-carboxylate |
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| SH8 | Name: | 6-methyl-2-oxidanylidene-chromene-3-carboxylic acid | Formula: | C11 H8 O4 | SMILES: | Cc1ccc2OC(=O)C(=Cc2c1)C(O)=O | InChi: | InChI=1S/C11H8O4/c1-6-2-3-9-7(4-6)5-8(10(12)13)11(14)15-9/h2-5H,1H3,(H,12,13) | Definition date: | 2019-08-07 | Last modified: | 2024-09-27 | Release date: | 2020-05-20 | Identifier: | 6-methyl-2-oxidanylidene-chromene-3-carboxylic acid |
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| SVA | Name: | SERINE VANADATE | Formula: | C3 H7 N O7 V | SMILES: | [O-][V]([O-])([O-])(O)OCC(N)C(=O)O | InChi: | InChI=1S/C3H6NO3.H2O.3O.V/c4-2(1-5)3(6)7 | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | For multi-component charged structures, a total zero charge is required! |
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