 | | A1H2H | | Name: | (2~{S})-2-azanyl-3-(3-fluoranyl-4-nitro-phenyl)propanoic acid | | Formula: | C9 H9 F N2 O4 | | SMILES: | N[CH](Cc1ccc(c(F)c1)[N+]([O-])=O)C(O)=O | | InChi: | InChI=1S/C9H9FN2O4/c10-6-3-5(4-7(11)9(13)14)1-2-8(6)12(15)16/h1-3,7H,4,11H2,(H,13,14)/t7-/m0/s1 | | Definition date: | 2024-01-18 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | (2~{S})-2-azanyl-3-(3-fluoranyl-4-nitro-phenyl)propanoic acid |
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 | | A1H2I | | Name: | (2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid | | Formula: | C11 H12 N2 O4 | | SMILES: | N[CH](C[CH]1C(=O)Nc2ccc(O)cc12)C(O)=O | | InChi: | InChI=1S/C11H12N2O4/c12-8(11(16)17)4-7-6-3-5(14)1-2-9(6)13-10(7)15/h1-3,7-8,14H,4,12H2,(H,13,15)(H,16,17)/t7-,8-/m0/s1 | | Definition date: | 2024-01-18 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | (2~{S})-2-azanyl-3-[(3~{S})-5-oxidanyl-2-oxidanylidene-1,3-dihydroindol-3-yl]propanoic acid |
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 | | A1H6E | | Name: | 7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine | | Formula: | C28 H27 Cl2 N3 O2 S2 | | SMILES: | Clc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC4(CC3)CC(C4)NCc5ccc(c(Cl)c5)c6ccccc6 | | InChi: | InChI=1S/C28H27Cl2N3O2S2/c29-24-14-19(6-8-23(24)20-4-2-1-3-5-20)18-31-21-16-28(17-21)10-12-33(13-11-28)37(34,35)22-7-9-25-26(15-22)36-27(30)32-25/h1-9,14-15,21,31H,10-13,16-18H2 | | Synonyms: | GW2331 | | Definition date: | 2024-03-20 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | 7-[(2-chloranyl-1,3-benzothiazol-6-yl)sulfonyl]-~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-7-azaspiro[3.5]nonan-2-amine |
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 | | A1H6F | | Name: | ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine | | Formula: | C30 H32 Cl N3 O2 S | | SMILES: | Cc1cnc2c(cccc2[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3)c1 | | InChi: | InChI=1S/C30H32ClN3O2S/c1-22-18-26-8-5-9-29(30(26)33-20-22)37(35,36)34-16-13-23(14-17-34)12-15-32-21-24-10-11-27(28(31)19-24)25-6-3-2-4-7-25/h2-11,18-20,23,32H,12-17,21H2,1H3 | | Synonyms: | SCH66336 | | Definition date: | 2024-03-20 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-(3-methylquinolin-8-yl)sulfonylpiperidin-4-yl]ethanamine |
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 | | A1H6I | | Name: | ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine | | Formula: | C28 H30 Cl N3 O2 S2 | | SMILES: | Cc1sc2cc(ccc2n1)[S](=O)(=O)N3CCC(CCNCc4ccc(c(Cl)c4)c5ccccc5)CC3 | | InChi: | InChI=1S/C28H30ClN3O2S2/c1-20-31-27-10-8-24(18-28(27)35-20)36(33,34)32-15-12-21(13-16-32)11-14-30-19-22-7-9-25(26(29)17-22)23-5-3-2-4-6-23/h2-10,17-18,21,30H,11-16,19H2,1H3 | | Definition date: | 2024-03-20 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | ~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-[1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-4-yl]ethanamine |
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 | | A1H6J | | Name: | methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate | | Formula: | C28 H30 Cl N3 O4 S2 | | SMILES: | COC(=O)CN(CCCCCNCc1ccc(c(Cl)c1)c2ccccc2)[S](=O)(=O)c3ccc4ncsc4c3 | | InChi: | InChI=1S/C28H30ClN3O4S2/c1-36-28(33)19-32(38(34,35)23-11-13-26-27(17-23)37-20-31-26)15-7-3-6-14-30-18-21-10-12-24(25(29)16-21)22-8-4-2-5-9-22/h2,4-5,8-13,16-17,20,30H,3,6-7,14-15,18-19H2,1H3 | | Synonyms: | Antibiotic 1233A, Bound Form | | Definition date: | 2024-03-20 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | methyl 2-[1,3-benzothiazol-6-ylsulfonyl-[5-[(3-chloranyl-4-phenyl-phenyl)methylamino]pentyl]amino]ethanoate |
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 | | A1H7J | | Name: | ~{N}-[[(3~{R})-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]pyrrolidine-1-sulfonamide | | Formula: | C12 H18 B N2 O5 S | | SMILES: | O[B]1(O)O[CH](CN[S](=O)(=O)N2CCCC2)c3ccccc13 | | InChi: | InChI=1S/C12H18BN2O5S/c16-13(17)11-6-2-1-5-10(11)12(20-13)9-14-21(18,19)15-7-3-4-8-15/h1-2,5-6,12,14,16-17H,3-4,7-9H2/t12-/m0/s1 | | Definition date: | 2024-04-02 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | ~{N}-[[(3~{R})-1,1-bis(oxidanyl)-3~{H}-2,1$l^{4}-benzoxaborol-3-yl]methyl]pyrrolidine-1-sulfonamide |
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 | | A1AAB | | Name: | N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea | | Formula: | C19 H17 F3 N8 O2 S | | SMILES: | FC(F)(F)c1cc(cnc1n1nccn1)NC(=O)Nc1cnc2sc(C)nc2c1C(C)OC | | InChi: | InChI=1S/C19H17F3N8O2S/c1-9(32-3)14-13(8-24-17-15(14)27-10(2)33-17)29-18(31)28-11-6-12(19(20,21)22)16(23-7-11)30-25-4-5-26-30/h4-9H,1-3H3,(H2,28,29,31) | | Definition date: | 2023-12-12 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea |
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 | | A1AFH | | Name: | 7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide | | Formula: | C17 H19 N3 O4 | | SMILES: | NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OCC | | InChi: | InChI=1S/C17H19N3O4/c1-2-23-14-8-12-10(7-13(14)16(18)22)5-6-19-17(12)24-9-11-3-4-15(21)20-11/h5-8,11H,2-4,9H2,1H3,(H2,18,22)(H,20,21)/t11-/m0/s1 | | Definition date: | 2024-02-23 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | 7-ethoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide |
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 | | A1AFO | | Name: | 7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide | | Formula: | C16 H17 N3 O4 | | SMILES: | NC(=O)c1cc2ccnc(OCC3CCC(=O)N3)c2cc1OC | | InChi: | InChI=1S/C16H17N3O4/c1-22-13-7-11-9(6-12(13)15(17)21)4-5-18-16(11)23-8-10-2-3-14(20)19-10/h4-7,10H,2-3,8H2,1H3,(H2,17,21)(H,19,20)/t10-/m0/s1 | | Definition date: | 2024-02-23 | | Last modified: | 2024-04-26 | | Release date: | 2024-05-01 | | Identifier: | 7-methoxy-1-{[(2S)-5-oxopyrrolidin-2-yl]methoxy}isoquinoline-6-carboxamide |
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 | | 50L | | Name: | (5S)-2-amino-8-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a][1,3,5]triazin-4(8H)-one | | Formula: | C10 H14 N5 O8 P | | SMILES: | O=P(O)(O)OCC1OC(N2C=CN3C(=O)N=C(N)N=C32)C(O)C1O | | InChi: | InChI=1S/C10H14N5O8P/c11-8-12-9-14(1-2-15(9)10(18)13-8)7-6(17)5(16)4(23-7)3-22-24(19,20)21/h1-2,4-7,16-17H,3H2,(H2,11,13,18)(H2,19,20,21)/t4-,5-,6-,7-/m1/s1 | | Definition date: | 2015-07-08 | | Last modified: | 2024-04-25 | | Release date: | 2015-08-12 | | Identifier: | (5S)-2-amino-8-(5-O-phosphono-beta-D-ribofuranosyl)imidazo[1,2-a][1,3,5]triazin-4(8H)-one |
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 | | C6J | | Name: | 2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium | | Formula: | C8 H14 N O6 P2 | | SMILES: | O=P(O)(O)C(Cc1cccc[n+]1C)P(=O)(O)O | | InChi: | InChI=1S/C8H13NO6P2/c1-9-5-3-2-4-7(9)6-8(16(10,11)12)17(13,14)15/h2-5,8H,6H2,1H3,(H3-,10,11,12,13,14,15)/p+1 | | Definition date: | 2017-09-14 | | Last modified: | 2024-04-25 | | Release date: | 2017-12-13 | | Identifier: | 2-(2,2-diphosphonoethyl)-1-methylpyridin-1-ium |
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 | | C6M | | Name: | 2-(2,2-diphosphonoethyl)-1-propylpyridin-1-ium | | Formula: | C10 H18 N O6 P2 | | SMILES: | O=P(O)(O)C(Cc1cccc[n+]1CCC)P(=O)(O)O | | InChi: | InChI=1S/C10H17NO6P2/c1-2-6-11-7-4-3-5-9(11)8-10(18(12,13)14)19(15,16)17/h3-5,7,10H,2,6,8H2,1H3,(H3-,12,13,14,15,16,17)/p+1 | | Definition date: | 2017-09-14 | | Last modified: | 2024-04-25 | | Release date: | 2017-12-13 | | Identifier: | 2-(2,2-diphosphonoethyl)-1-propylpyridin-1-ium |
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 | | 8QJ | | Name: | (1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium | | Formula: | C9 H16 N3 O3 S | | SMILES: | OSc1nc(CC(C(=O)O)[N+](C)(C)C)c[NH]1 | | InChi: | InChI=1S/C9H15N3O3S/c1-12(2,3)7(8(13)14)4-6-5-10-9(11-6)16-15/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1 | | Definition date: | 2017-03-01 | | Last modified: | 2024-04-25 | | Release date: | 2018-03-07 | | Identifier: | (1S)-1-carboxy-2-[2-(hydroxysulfanyl)-1H-imidazol-4-yl]-N,N,N-trimethylethan-1-aminium |
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 | | E9A | | Name: | 1-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium | | Formula: | C27 H35 N2 O3 | | SMILES: | CC(C)C1CCC(C)CC1OC(=O)C[n+]1c2ccccc2n(C)c1COc1ccccc1 | | InChi: | InChI=1S/C27H35N2O3/c1-19(2)22-15-14-20(3)16-25(22)32-27(30)17-29-24-13-9-8-12-23(24)28(4)26(29)18-31-21-10-6-5-7-11-21/h5-13,19-20,22,25H,14-18H2,1-4H3/q+1/t20-,22+,25+/m0/s1 | | Definition date: | 2017-12-13 | | Last modified: | 2024-04-25 | | Release date: | 2018-12-12 | | Identifier: | 1-methyl-3-(2-{[(1R,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-oxoethyl)-2-(phenoxymethyl)-1H-1,3-benzimidazol-3-ium |
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 | | DE4 | | Name: | (4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol | | Formula: | C18 H21 N3 O3 | | SMILES: | [O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccccc2)C1 | | InChi: | InChI=1S/C18H21N3O3/c22-13-15-6-7-16(10-18(15)21(23)24)19-17-8-9-20(12-17)11-14-4-2-1-3-5-14/h1-7,10,17,19,22H,8-9,11-13H2/t17-/m1/s1 | | Definition date: | 2017-10-24 | | Last modified: | 2024-04-25 | | Release date: | 2018-10-03 | | Identifier: | (4-{[(3R)-1-benzylpyrrolidin-3-yl]amino}-2-nitrophenyl)methanol |
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 | | DF7 | | Name: | [4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol | | Formula: | C20 H22 N4 O3 | | SMILES: | [O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2c[NH]c3ccccc23)C1 | | InChi: | InChI=1S/C20H22N4O3/c25-13-14-5-6-16(9-20(14)24(26)27)22-17-7-8-23(12-17)11-15-10-21-19-4-2-1-3-18(15)19/h1-6,9-10,17,21-22,25H,7-8,11-13H2/t17-/m1/s1 | | Definition date: | 2017-10-25 | | Last modified: | 2024-04-25 | | Release date: | 2018-10-03 | | Identifier: | [4-({(3R)-1-[(1H-indol-3-yl)methyl]pyrrolidin-3-yl}amino)-2-nitrophenyl]methanol |
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 | | DJ4 | | Name: | (2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol | | Formula: | C19 H20 F3 N3 O3 | | SMILES: | [O-][N+](=O)c1cc(ccc1CO)NC1CCN(Cc2ccc(cc2)C(F)(F)F)C1 | | InChi: | InChI=1S/C19H20F3N3O3/c20-19(21,22)15-4-1-13(2-5-15)10-24-8-7-17(11-24)23-16-6-3-14(12-26)18(9-16)25(27)28/h1-6,9,17,23,26H,7-8,10-12H2/t17-/m0/s1 | | Definition date: | 2017-10-25 | | Last modified: | 2024-04-25 | | Release date: | 2018-10-03 | | Identifier: | (2-nitro-4-{[(3S)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol |
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 | | EQ1 | | Name: | 2-amino-1-[(R)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium | | Formula: | C23 H30 N13 O14 P2 | | SMILES: | NC1=Nc2c(ncn2C2OC(COP(=O)(O)[n+]3ccn(c3N)P(=O)(O)OCC3OC(n4cnc5c4N=C(N)NC5=O)C(O)C3O)C(O)C2O)C(=O)N1 | | InChi: | InChI=1S/C23H29N13O14P2/c24-21-29-15-9(17(41)31-21)27-5-33(15)19-13(39)11(37)7(49-19)3-47-51(43,44)35-1-2-36(23(35)26)52(45,46)48-4-8-12(38)14(40)20(50-8)34-6-28-10-16(34)30-22(25)32-18(10)42/h1-2,5-8,11-14,19-20,26,37-40H,3-4H2,(H8,24,25,29,30,31,32,41,42,43,44,45,46)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1 | | Definition date: | 2018-01-25 | | Last modified: | 2024-04-25 | | Release date: | 2018-05-30 | | Identifier: | 2-amino-1-[(R)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium (non-preferred name) |
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 | | 4EY | | Name: | 3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium | | Formula: | C12 H15 N O8 P S2 | | SMILES: | O=C(S)c1cc(c[n+](c1)C1OC(COP(=O)(O)O)C(O)C1O)C=S | | InChi: | InChI=1S/C12H14NO8PS2/c14-9-8(4-20-22(17,18)19)21-11(10(9)15)13-2-6(5-23)1-7(3-13)12(16)24/h1-3,5,8-11,14-15H,4H2,(H2-,16,17,18,19,24)/p+1/t8-,9-,10-,11-/m1/s1 | | Synonyms: | Dithiodinicotinic acid mononucleotide | | Definition date: | 2015-03-13 | | Last modified: | 2024-04-25 | | Release date: | 2015-07-15 | | Identifier: | 3-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-5-(sulfanylcarbonyl)pyridin-1-ium |
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 | | J4D | | Name: | N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea | | Formula: | C13 H5 F5 N4 O8 S | | SMILES: | O=S(=O)([N+]([O-])=O)c1cc(c(O)c(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c1)[N+]([O-])=O | | InChi: | InChI=1S/C13H5F5N4O8S/c14-6-7(15)9(17)11(10(18)8(6)16)20-13(24)19-4-1-3(31(29,30)22(27)28)2-5(12(4)23)21(25)26/h1-2,23H,(H2,19,20,24) | | Definition date: | 2018-08-09 | | Last modified: | 2024-04-25 | | Release date: | 2018-11-28 | | Identifier: | N-[2-hydroxy-3-nitro-5-(nitrosulfonyl)phenyl]-N'-(pentafluorophenyl)urea |
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 | | TYE | | Name: | 4-[(2S)-2-amino-3-hydroxypropyl]phenol | | Formula: | C9 H13 N O2 | | SMILES: | Oc1ccc(cc1)CC(N)CO | | InChi: | InChI=1S/C9H13NO2/c10-8(6-11)5-7-1-3-9(12)4-2-7/h1-4,8,11-12H,5-6,10H2/t8-/m0/s1 | | Synonyms: | tyrosinol | | Definition date: | 2010-10-11 | | Last modified: | 2024-04-24 | | Identifier: | 4-[(2S)-2-amino-3-hydroxypropyl]phenol |
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 | | VAI | | Name: | (2S)-2-amino-3-methylbutane-1,1-diol | | Formula: | C5 H13 N O2 | | SMILES: | OC(O)C(N)C(C)C | | InChi: | InChI=1S/C5H13NO2/c1-3(2)4(6)5(7)8/h3-5,7-8H,6H2,1-2H3/t4-/m0/s1 | | Definition date: | 2011-02-01 | | Last modified: | 2024-04-24 | | Identifier: | (2S)-2-amino-3-methylbutane-1,1-diol |
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 | | 30F | | Name: | (2Z)-2-amino-3-selanylprop-2-enoic acid | | Formula: | C3 H5 N O2 Se | | SMILES: | O=C(O)/C(N)=C/[SeH] | | InChi: | InChI=1S/C3H5NO2Se/c4-2(1-7)3(5)6/h1,7H,4H2,(H,5,6)/b2-1- | | Definition date: | 2014-05-06 | | Last modified: | 2024-04-24 | | Release date: | 2015-03-04 | | Identifier: | (2Z)-2-amino-3-selanylprop-2-enoic acid |
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 | | 5XU | | Name: | (2~{S})-2-azanylpropanal | | Formula: | C3 H7 N O | | SMILES: | C[CH](N)C=O | | InChi: | InChI=1S/C3H7NO/c1-3(4)2-5/h2-3H,4H2,1H3/t3-/m0/s1 | | Synonyms: | Ala-aldehyde | | Definition date: | 2015-12-25 | | Last modified: | 2024-04-24 | | Release date: | 2016-02-10 | | Identifier: | (2~{S})-2-azanylpropanal |
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