| 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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| 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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| 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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| 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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| 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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| 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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| 3V2 | Name: | [(1R)-1-aminopropyl]phosphonic acid | Formula: | C3 H10 N O3 P | SMILES: | O=P(O)(O)C(N)CC | InChi: | InChI=1S/C3H10NO3P/c1-2-3(4)8(5,6)7/h3H,2,4H2,1H3,(H2,5,6,7)/t3-/m1/s1 | Definition date: | 2014-11-09 | Last modified: | 2024-09-27 | Release date: | 2015-02-11 | Identifier: | [(1R)-1-aminopropyl]phosphonic 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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| 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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| ZKR | Name: | [5-(trifluoromethyl)thiophen-2-yl]boronic acid | Formula: | C5 H4 B F3 O2 S | SMILES: | FC(F)(F)c1ccc(s1)B(O)O | InChi: | InChI=1S/C5H4BF3O2S/c7-5(8,9)3-1-2-4(12-3)6(10)11/h1-2,10-11H | Definition date: | 2023-06-28 | Last modified: | 2024-09-27 | Release date: | 2024-07-17 | Identifier: | [5-(trifluoromethyl)thiophen-2-yl]boronic acid |
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| 3V3 | Name: | 1-amino-3,6,9,12-tetraoxapentadecan-15-oic acid | Formula: | C11 H23 N O6 | SMILES: | O=C(O)CCOCCOCCOCCOCCN | InChi: | InChI=1S/C11H23NO6/c12-2-4-16-6-8-18-10-9-17-7-5-15-3-1-11(13)14/h1-10,12H2,(H,13,14) | Definition date: | 2014-11-09 | Last modified: | 2024-09-27 | Release date: | 2015-02-11 | Identifier: | 1-amino-3,6,9,12-tetraoxapentadecan-15-oic acid |
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| YHI | Name: | benzyl (1R,2S,5S)-2-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate | Formula: | C23 H31 N3 O5 | SMILES: | O=C1NCCC1CC(CO)NC(=O)C1C2C(CN1C(=O)OCc1ccccc1)C2(C)C | InChi: | InChI=1S/C23H31N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,15-19,27H,8-13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1 | Definition date: | 2021-03-08 | Last modified: | 2024-09-27 | Release date: | 2021-03-17 | Identifier: | benzyl (1R,2S,5S)-2-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate |
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| JWG | Name: | 4-(3-hydroxy-3-oxopropylamino)-4-oxidanylidene-butanoic acid | Formula: | C7 H11 N O5 | SMILES: | OC(=O)CCNC(=O)CCC(O)=O | InChi: | InChI=1S/C7H11NO5/c9-5(1-2-6(10)11)8-4-3-7(12)13/h1-4H2,(H,8,9)(H,10,11)(H,12,13) | Definition date: | 2022-05-13 | Last modified: | 2024-09-27 | Release date: | 2023-01-18 | Identifier: | 4-(3-hydroxy-3-oxopropylamino)-4-oxidanylidene-butanoic acid |
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| YHJ | Name: | benzyl (1S,3aR,6aS)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate | Formula: | C23 H31 N3 O5 | SMILES: | O=C1NCCC1CC(CO)NC(=O)C1C2CCCC2CN1C(=O)OCc1ccccc1 | InChi: | InChI=1S/C23H31N3O5/c27-13-18(11-16-9-10-24-21(16)28)25-22(29)20-19-8-4-7-17(19)12-26(20)23(30)31-14-15-5-2-1-3-6-15/h1-3,5-6,16-20,27H,4,7-14H2,(H,24,28)(H,25,29)/t16-,17-,18-,19-,20-/m0/s1 | Definition date: | 2021-03-08 | Last modified: | 2024-09-27 | Release date: | 2021-03-17 | Identifier: | benzyl (1S,3aR,6aS)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate |
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| 3V5 | Name: | (3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline | Formula: | C11 H19 N3 O4 S | SMILES: | O=C(C(C=O)C1NC(C(=O)O)C(SCNCN)C1)C | InChi: | InChI=1S/C11H19N3O4S/c1-6(16)7(3-15)8-2-9(19-5-13-4-12)10(14-8)11(17)18/h3,7-10,13-14H,2,4-5,12H2,1H3,(H,17,18)/t7-,8-,9-,10-/m0/s1 | Synonyms: | olivanic acid analog, open from | Definition date: | 2014-11-05 | Last modified: | 2024-09-27 | Release date: | 2015-07-29 | Identifier: | (3S,5S)-3-({[(aminomethyl)amino]methyl}sulfanyl)-5-[(2S)-1,3-dioxobutan-2-yl]-L-proline |
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| JWI | Name: | N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxypropanamide | Formula: | C26 H35 N3 O3 | SMILES: | CC(C)(C)c1ccc(cc1)N(C(=O)CCO)C(c1cccnc1)C(=O)NC1CCCCC1 | InChi: | InChI=1S/C26H35N3O3/c1-26(2,3)20-11-13-22(14-12-20)29(23(31)15-17-30)24(19-8-7-16-27-18-19)25(32)28-21-9-5-4-6-10-21/h7-8,11-14,16,18,21,24,30H,4-6,9-10,15,17H2,1-3H3,(H,28,32)/t24-/m1/s1 | Definition date: | 2023-08-09 | Last modified: | 2024-09-27 | Release date: | 2024-01-24 | Identifier: | N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-3-hydroxypropanamide |
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| TOX | Name: | 1-hydroperoxy-L-tryptophan | Formula: | C11 H12 N2 O4 | SMILES: | O=C(O)C(N)Cc2c1ccccc1n(OO)c2 | InChi: | InChI=1S/C11H12N2O4/c12-9(11(14)15)5-7-6-13(17-16)10-4-2-1-3-8(7)10/h1-4,6,9,16H,5,12H2,(H,14,15)/t9-/m0/s1 | Definition date: | 2006-08-21 | Last modified: | 2024-09-27 | Identifier: | 1-hydroperoxy-L-tryptophan |
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| S1Y | Name: | [(2S,3R)-1-{[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl}-2-formylpyrrolidin-3-yl]sulfamic acid | Formula: | C14 H27 N5 O5 S | SMILES: | O=S(=O)(O)NC2C(C=O)N(C(=O)NC1CCCN(CCN)CC1)CC2 | InChi: | InChI=1S/C14H27N5O5S/c15-5-9-18-6-1-2-11(3-7-18)16-14(21)19-8-4-12(13(19)10-20)17-25(22,23)24/h10-13,17H,1-9,15H2,(H,16,21)(H,22,23,24)/t11-,12+,13+/m0/s1 | Definition date: | 2011-05-17 | Last modified: | 2024-09-27 | Identifier: | [(2S,3R)-1-{[(4S)-1-(2-aminoethyl)azepan-4-yl]carbamoyl}-2-formylpyrrolidin-3-yl]sulfamic acid |
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| UVB | Name: | 4-[(3~{S})-3-oxidanylpiperidin-1-yl]sulfonylbenzaldehyde | Formula: | C12 H15 N O4 S | SMILES: | O[CH]1CCCN(C1)[S](=O)(=O)c2ccc(C=O)cc2 | InChi: | InChI=1S/C12H15NO4S/c14-9-10-3-5-12(6-4-10)18(16,17)13-7-1-2-11(15)8-13/h3-6,9,11,15H,1-2,7-8H2/t11-/m0/s1 | Definition date: | 2021-03-23 | Last modified: | 2024-09-27 | Release date: | 2021-06-09 | Identifier: | 4-[(3~{S})-3-oxidanylpiperidin-1-yl]sulfonylbenzaldehyde |
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| JWL | Name: | 6-azido-N-[(2R)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide | Formula: | C19 H27 N5 O4 | SMILES: | C[CH](O)[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)CCCCCN=[N+]=[N-])C=O | InChi: | InChI=1S/C19H27N5O4/c1-14(26)17(13-25)23-19(28)16(12-15-8-4-2-5-9-15)22-18(27)10-6-3-7-11-21-24-20/h2,4-5,8-9,13-14,16-17,26H,3,6-7,10-12H2,1H3,(H,22,27)(H,23,28)/t14-,16-,17-/m1/s1 | Synonyms: | Beta-lactone antibacterial agent (open form) | Definition date: | 2022-05-13 | Last modified: | 2024-09-27 | Release date: | 2022-11-02 | Identifier: | 6-azido-~{N}-[(2~{R})-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-phenyl-propan-2-yl]hexanamide |
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| 3V8 | Name: | (4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline | Formula: | C10 H14 N4 O4 | SMILES: | O=C(O)C2NCC(n1nnc(c1)CCC(=O)O)C2 | InChi: | InChI=1S/C10H14N4O4/c15-9(16)2-1-6-5-14(13-12-6)7-3-8(10(17)18)11-4-7/h5,7-8,11H,1-4H2,(H,15,16)(H,17,18)/t7-,8-/m0/s1 | Definition date: | 2014-11-12 | Last modified: | 2024-09-27 | Release date: | 2015-03-04 | Identifier: | (4S)-4-[4-(2-carboxyethyl)-1H-1,2,3-triazol-1-yl]-L-proline |
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| TOZ | Name: | 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxylic acid | Formula: | C8 H7 N3 O3 S | SMILES: | NCc1scc(n1)c2occ(n2)C(O)=O | InChi: | InChI=1S/C8H7N3O3S/c9-1-6-10-5(3-15-6)7-11-4(2-14-7)8(12)13/h2-3H,1,9H2,(H,12,13) | Definition date: | 2018-06-04 | Last modified: | 2024-09-27 | Release date: | 2019-01-30 | Identifier: | 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxylic acid |
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| SHF | Name: | LAEVULINIC ACID | Formula: | C5 H8 O3 | SMILES: | O=C(C)CCC(=O)O | InChi: | InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) | Synonyms: | LEVULINIC ACID | Definition date: | 1999-07-08 | Last modified: | 2024-09-27 | Identifier: | 4-oxopentanoic acid |
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| SHG | Name: | 2-deoxy-2-fluoro-beta-D-glucopyranose | Formula: | C6 H11 F O5 | SMILES: | FC1C(O)C(O)C(OC1O)CO | InChi: | InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3-,4-,5-,6-/m1/s1 | Synonyms: | 2-deoxy-2-fluoro-beta-D-glucose | Definition date: | 2009-01-17 | Last modified: | 2024-09-27 | Identifier: | 2-deoxy-2-fluoro-beta-D-glucopyranose |
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