 | | 3R9 | | 表記: | (3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid | | 組成式: | C7 H11 N O2 S3 | | SMILES: | O=C(O)C1N2C(SCC2SC1)CS | | InChi: | InChI=1S/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/m1/s1 | | 定義日: | 2014-10-13 | | 最終更新日: | 2014-11-21 | | 公開日: | 2014-11-26 | | 識別子（ID）: | (3S,5S,7aR)-5-(sulfanylmethyl)tetrahydro[1,3]thiazolo[4,3-b][1,3]thiazole-3-carboxylic acid |
|
 | | 37K | | 表記: | (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate | | 組成式: | C46 H60 N2 O10 | | SMILES: | O=C(N1CCCCC1C(=O)OC(c3cc(OCCN2CCOCC2)ccc3)CCc4ccc(OC)c(OC)c4)C(c5cc(OC)c(OC)c(OC)c5)C6C=CCCC6 | | InChi: | InChI=1S/C46H60N2O10/c1-51-39-20-18-32(28-40(39)52-2)17-19-38(34-14-11-15-36(29-34)57-27-24-47-22-25-56-26-23-47)58-46(50)37-16-9-10-21-48(37)45(49)43(33-12-7-6-8-13-33)35-30-41(53-3)44(55-5)42(31-35)54-4/h7,11-12,14-15,18,20,28-31,33,37-38,43H,6,8-10,13,16-17,19,21-27H2,1-5H3/t33-,37+,38-,43+/m1/s1 | | 定義日: | 2014-07-04 | | 最終更新日: | 2014-11-21 | | 公開日: | 2014-11-26 | | 識別子（ID）: | (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate |
|
 | | 37L | | 表記: | (3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid | | 組成式: | C39 H47 N O11 | | SMILES: | O=C(N3C(C(=O)OC(c1cccc(OCC(=O)O)c1)CCc2ccc(OC)c(OC)c2)CCCC3)C(c4cc(OC)c(OC)c(OC)c4)CC=C | | InChi: | InChI=1S/C39H47NO11/c1-7-11-29(27-22-34(47-4)37(49-6)35(23-27)48-5)38(43)40-19-9-8-14-30(40)39(44)51-31(26-12-10-13-28(21-26)50-24-36(41)42)17-15-25-16-18-32(45-2)33(20-25)46-3/h7,10,12-13,16,18,20-23,29-31H,1,8-9,11,14-15,17,19,24H2,2-6H3,(H,41,42)/t29-,30-,31+/m0/s1 | | 定義日: | 2014-07-01 | | 最終更新日: | 2014-11-21 | | 公開日: | 2014-11-26 | | 識別子（ID）: | (3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid |
|
 | | 3JC | | 表記: | (7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one | | 組成式: | C15 H15 N3 O | | SMILES: | O=C3c1c(nc(nc1CC(c2ccccc2)C3)N)C | | InChi: | InChI=1S/C15H15N3O/c1-9-14-12(18-15(16)17-9)7-11(8-13(14)19)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H2,16,17,18)/t11-/m0/s1 | | 定義日: | 2014-08-26 | | 最終更新日: | 2014-11-21 | | 公開日: | 2014-11-26 | | 識別子（ID）: | (7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one |
|
 | | AF5 | | 表記: | (7aR,8R)-8-amino-4-cyclopropyl-12-fluoro-1-oxo-4,7,7a,8,9,10-hexahydro-1H-pyrrolo[1',2':1,7]azepino[2,3-h]quinoline-2-carboxylic acid | | 組成式: | C20 H20 F N3 O3 | | SMILES: | O=C(O)C3=CN(c2c1C=CCC4N(c1c(F)cc2C3=O)CCC4N)C5CC5 | | InChi: | InChI=1S/C20H20FN3O3/c21-14-8-12-17(24(10-4-5-10)9-13(19(12)25)20(26)27)11-2-1-3-16-15(22)6-7-23(16)18(11)14/h1-2,8-10,15-16H,3-7,22H2,(H,26,27)/t15-,16-/m1/s1 | | 定義日: | 2013-06-12 | | 最終更新日: | 2014-11-21 | | 公開日: | 2014-11-26 | | 識別子（ID）: | (7aR,8R)-8-amino-4-cyclopropyl-12-fluoro-1-oxo-4,7,7a,8,9,10-hexahydro-1H-pyrrolo[1',2':1,7]azepino[2,3-h]quinoline-2-carboxylic acid |
|
 | | HFN | | 表記: | 6-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one | | 組成式: | C21 H18 F3 N3 O3 | | SMILES: | Fc1ccc(cc1)c4n(nc(c4c3ccc2OCC(=O)Nc2c3)C)CC(F)(F)CO | | InChi: | InChI=1S/C21H18F3N3O3/c1-12-19(14-4-7-17-16(8-14)25-18(29)9-30-17)20(13-2-5-15(22)6-3-13)27(26-12)10-21(23,24)11-28/h2-8,28H,9-11H2,1H3,(H,25,29) | | 定義日: | 2014-05-15 | | 最終更新日: | 2014-11-21 | | 公開日: | 2014-11-26 | | 識別子（ID）: | 6-[1-(2,2-difluoro-3-hydroxypropyl)-5-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one |
|
 | | HO4 | | 表記: | 5-ethynyl-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine | | 組成式: | C13 H14 N4 O4 | | SMILES: | C#Cc2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N | | InChi: | InChI=1S/C13H14N4O4/c1-2-6-3-17(12-8(6)11(14)15-5-16-12)13-10(20)9(19)7(4-18)21-13/h1,3,5,7,9-10,13,18-20H,4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1 | | 定義日: | 2014-03-24 | | 最終更新日: | 2014-11-21 | | 公開日: | 2014-11-26 | | 識別子（ID）: | 5-ethynyl-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine |
|
 | | EUT | | 表記: | (8S)-9-[3,5-bis(fluoranyl)phenyl]-2-morpholin-4-yl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one | | 組成式: | C18 H17 F5 N4 O2 | | SMILES: | Fc1cc(cc(F)c1)N4C3=NC(N2CCOCC2)=CC(=O)N3CCC4C(F)(F)F | | InChi: | InChI=1S/C18H17F5N4O2/c19-11-7-12(20)9-13(8-11)27-14(18(21,22)23)1-2-26-16(28)10-15(24-17(26)27)25-3-5-29-6-4-25/h7-10,14H,1-6H2/t14-/m0/s1 | | 定義日: | 2014-08-12 | | 最終更新日: | 2014-11-21 | | 公開日: | 2014-11-26 | | 識別子（ID）: | (8S)-9-(3,5-difluorophenyl)-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one |
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 | | IB3 | | 表記: | [(1S)-4-[hydroxy(methyl)amino]-1-(4-methylphenyl)-4-oxobutyl]phosphonic acid | | 組成式: | C12 H18 N O5 P | | SMILES: | O=P(O)(O)C(c1ccc(cc1)C)CCC(=O)N(O)C | | InChi: | InChI=1S/C12H18NO5P/c1-9-3-5-10(6-4-9)11(19(16,17)18)7-8-12(14)13(2)15/h3-6,11,15H,7-8H2,1-2H3,(H2,16,17,18)/t11-/m0/s1 | | 定義日: | 2012-10-04 | | 最終更新日: | 2014-11-21 | | 公開日: | 2014-11-26 | | 識別子（ID）: | [(1S)-4-[hydroxy(methyl)amino]-1-(4-methylphenyl)-4-oxobutyl]phosphonic acid |
|
 | | JXM | | 表記: | (8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one | | 組成式: | C20 H23 F3 N4 O3 | | SMILES: | FC(F)(F)C3N(C2=NC(N1CCOCC1)=CC(=O)N2CC3)CC(O)c4ccccc4 | | InChi: | InChI=1S/C20H23F3N4O3/c21-20(22,23)16-6-7-26-18(29)12-17(25-8-10-30-11-9-25)24-19(26)27(16)13-15(28)14-4-2-1-3-5-14/h1-5,12,15-16,28H,6-11,13H2/t15-,16-/m0/s1 | | 定義日: | 2014-08-12 | | 最終更新日: | 2014-11-21 | | 公開日: | 2014-11-26 | | 識別子（ID）: | (8S)-9-[(2R)-2-hydroxy-2-phenylethyl]-2-(morpholin-4-yl)-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one |
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 | | ZXM | | 表記: | 1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid | | 組成式: | C11 H13 B N4 O5 S | | SMILES: | O=C(NC(B(O)O)Cn1nnc(C(=O)O)c1)Cc2sccc2 | | InChi: | InChI=1S/C11H13BN4O5S/c17-10(4-7-2-1-3-22-7)13-9(12(20)21)6-16-5-8(11(18)19)14-15-16/h1-3,5,9,20-21H,4,6H2,(H,13,17)(H,18,19)/t9-/m0/s1 | | 定義日: | 2014-07-15 | | 最終更新日: | 2014-11-14 | | 公開日: | 2014-11-19 | | 識別子（ID）: | 1-{(2R)-2-(dihydroxyboranyl)-2-[(thiophen-2-ylacetyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxylic acid |
|
 | | Y39 | | 表記: | (1S,2S)-2-nonylcyclopropanecarboxylic acid | | 組成式: | C13 H24 O2 | | SMILES: | O=C(O)C1CC1CCCCCCCCC | | InChi: | InChI=1S/C13H24O2/c1-2-3-4-5-6-7-8-9-11-10-12(11)13(14)15/h11-12H,2-10H2,1H3,(H,14,15)/t11-,12-/m0/s1 | | 定義日: | 2014-05-02 | | 最終更新日: | 2014-11-14 | | 公開日: | 2014-11-19 | | 識別子（ID）: | (1S,2S)-2-nonylcyclopropanecarboxylic acid |
|
 | | SVB | | 表記: | N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide | | 組成式: | C17 H17 Cl3 N4 O2 S2 | | SMILES: | O=C(NN1CCN(C)CC1)CN2C(=O)C(SC2=S)=Cc3c(Cl)ccc(Cl)c3Cl | | InChi: | InChI=1S/C17H17Cl3N4O2S2/c1-22-4-6-23(7-5-22)21-14(25)9-24-16(26)13(28-17(24)27)8-10-11(18)2-3-12(19)15(10)20/h2-3,8H,4-7,9H2,1H3,(H,21,25)/b13-8- | | 定義日: | 2014-04-09 | | 最終更新日: | 2014-11-14 | | 公開日: | 2014-11-19 | | 識別子（ID）: | N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide |
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 | | S3C | | 表記: | (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid | | 組成式: | C9 H5 Cl3 O2 S | | SMILES: | Clc1c(C=C(/S)C(=O)O)c(Cl)ccc1Cl | | InChi: | InChI=1S/C9H5Cl3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-3,15H,(H,13,14)/b7-3- | | 定義日: | 2014-04-08 | | 最終更新日: | 2014-11-14 | | 公開日: | 2014-11-19 | | 識別子（ID）: | (2Z)-2-sulfanyl-3-(2,3,6-trichlorophenyl)prop-2-enoic acid |
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 | | QMN | | 表記: | ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate | | 組成式: | C27 H24 N4 O4 | | SMILES: | O=C(OCC)c3c2NC1=C(C(=O)CCC1)C(c2cn3)c6cc(Oc5nc4ccccc4n5)ccc6 | | InChi: | InChI=1S/C27H24N4O4/c1-2-34-26(33)25-24-17(14-28-25)22(23-20(29-24)11-6-12-21(23)32)15-7-5-8-16(13-15)35-27-30-18-9-3-4-10-19(18)31-27/h3-5,7-10,13-14,22,28-29H,2,6,11-12H2,1H3,(H,30,31)/t22-/m0/s1 | | 定義日: | 2014-09-05 | | 最終更新日: | 2014-11-14 | | 公開日: | 2014-11-19 | | 識別子（ID）: | ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate |
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 | | 2W7 | | 表記: | N-{2-oxo-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]ethyl}-2-sulfanylbenzamide | | 組成式: | C19 H24 N2 O2 S | | SMILES: | O=C(c1ccccc1S)NCC(=O)NC24CC3CC(CC(C2)C3)C4 | | InChi: | InChI=1S/C19H24N2O2S/c22-17(11-20-18(23)15-3-1-2-4-16(15)24)21-19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,12-14,24H,5-11H2,(H,20,23)(H,21,22)/t12-,13+,14-,19- | | 定義日: | 2014-03-06 | | 最終更新日: | 2014-11-14 | | 公開日: | 2014-11-19 | | 識別子（ID）: | N-{2-oxo-2-[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]dec-1-ylamino]ethyl}-2-sulfanylbenzamide |
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 | | 66T | | 表記: | N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide | | 組成式: | C26 H33 N5 O3 | | SMILES: | O=C(c2ccc(N1CC(NC(C)C1)C)cc2)Nc3cc(nn3)CCc4cc(OC)cc(OC)c4 | | InChi: | InChI=1S/C26H33N5O3/c1-17-15-31(16-18(2)27-17)22-9-6-20(7-10-22)26(32)28-25-13-21(29-30-25)8-5-19-11-23(33-3)14-24(12-19)34-4/h6-7,9-14,17-18,27H,5,8,15-16H2,1-4H3,(H2,28,29,30,32)/t17-,18+ | | 定義日: | 2014-09-11 | | 最終更新日: | 2014-11-14 | | 公開日: | 2014-11-19 | | 識別子（ID）: | N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide |
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 | | 3M6 | | 表記: | (2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid | | 組成式: | C30 H30 F4 N4 O7 S | | SMILES: | FC(F)(F)c1ccc(cc1)NC(=O)N(C)CC4Oc3c(NS(=O)(=O)c2ccc(F)cc2)cccc3C(=O)N(CC4C)C(C(=O)O)C | | InChi: | InChI=1S/C30H30F4N4O7S/c1-17-15-38(18(2)28(40)41)27(39)23-5-4-6-24(36-46(43,44)22-13-9-20(31)10-14-22)26(23)45-25(17)16-37(3)29(42)35-21-11-7-19(8-12-21)30(32,33)34/h4-14,17-18,25,36H,15-16H2,1-3H3,(H,35,42)(H,40,41)/t17-,18+,25-/m1/s1 | | 定義日: | 2014-09-19 | | 最終更新日: | 2014-11-14 | | 公開日: | 2014-11-19 | | 識別子（ID）: | (2S)-2-[(2S,3R)-10-{[(4-fluorophenyl)sulfonyl]amino}-3-methyl-2-[(methyl{[4-(trifluoromethyl)phenyl]carbamoyl}amino)methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl]propanoic acid |
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 | | 3S0 | | 表記: | (2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | | 組成式: | C16 H18 N4 O9 S | | SMILES: | O=C(O)C(NC(=O)C(=NOC)/c1occc1)C2N=C(C(=O)O)C(COC(=O)N)CS2 | | InChi: | InChI=1S/C16H18N4O9S/c1-27-20-10(8-3-2-4-28-8)12(21)18-11(15(24)25)13-19-9(14(22)23)7(6-30-13)5-29-16(17)26/h2-4,7,11,13H,5-6H2,1H3,(H2,17,26)(H,18,21)(H,22,23)(H,24,25)/b20-10-/t7-,11-,13+/m0/s1 | | 定義日: | 2014-10-15 | | 最終更新日: | 2014-11-14 | | 公開日: | 2014-11-19 | | 識別子（ID）: | (2R,5S)-5-[(carbamoyloxy)methyl]-2-[(R)-carboxy{[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetyl]amino}methyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
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 | | 3S3 | | 表記: | (1R)-2-({(R)-carboxy[(2R,5S)-4-carboxy-5-methyl-5,6-dihydro-2H-1,3-thiazin-2-yl]methyl}amino)-2-oxo-1-phenylethanaminium | | 組成式: | C16 H20 N3 O5 S | | SMILES: | O=C(O)C(NC(=O)C(c1ccccc1)[NH3+])C2N=C(C(=O)O)C(C)CS2 | | InChi: | InChI=1S/C16H19N3O5S/c1-8-7-25-14(19-11(8)15(21)22)12(16(23)24)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,8,10,12,14H,7,17H2,1H3,(H,18,20)(H,21,22)(H,23,24)/p+1/t8-,10-,12+,14-/m1/s1 | | 定義日: | 2014-10-15 | | 最終更新日: | 2014-11-14 | | 公開日: | 2014-11-19 | | 識別子（ID）: | (1R)-2-({(R)-carboxy[(2R,5S)-4-carboxy-5-methyl-5,6-dihydro-2H-1,3-thiazin-2-yl]methyl}amino)-2-oxo-1-phenylethanaminium |
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 | | 3SY | | 表記: | 2,2-bis(hydroxymethyl)propane-1,3-diol | | 組成式: | C5 H12 O4 | | SMILES: | OCC(CO)(CO)CO | | InChi: | InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2 | | 定義日: | 2014-10-22 | | 最終更新日: | 2014-11-14 | | 公開日: | 2014-11-19 | | 識別子（ID）: | 2,2-bis(hydroxymethyl)propane-1,3-diol |
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 | | 3C1 | | 表記: | 4-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide | | 組成式: | C8 H11 N3 O2 S | | SMILES: | O=S2(=O)c1cnccc1N(CN2)CC | | InChi: | InChI=1S/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-5-9-4-3-7(8)11/h3-5,10H,2,6H2,1H3 | | 定義日: | 2014-07-25 | | 最終更新日: | 2014-11-14 | | 公開日: | 2014-11-19 | | 識別子（ID）: | 4-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide |
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 | | 3C2 | | 表記: | 4-ethyl-3,4-dihydro-2H-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide | | 組成式: | C8 H11 N3 O2 S | | SMILES: | O=S2(=O)c1ncccc1N(CN2)CC | | InChi: | InChI=1S/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-7(11)4-3-5-9-8/h3-5,10H,2,6H2,1H3 | | 定義日: | 2014-07-25 | | 最終更新日: | 2014-11-14 | | 公開日: | 2014-11-19 | | 識別子（ID）: | 4-ethyl-3,4-dihydro-2H-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide |
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 | | 3HS | | 表記: | 5-[4-({[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid | | 組成式: | C29 H18 Cl3 N3 O6 | | SMILES: | O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CNC(=O)c4ccc(cc4Cl)c5oc(C(=O)O)cc5 | | InChi: | InChI=1S/C29H18Cl3N3O6/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(37)38)16-3-1-15(2-4-16)14-33-27(36)19-7-5-17(11-21(19)31)25-9-10-26(41-25)29(39)40/h1-13H,14H2,(H,33,36)(H,37,38)(H,39,40) | | 定義日: | 2014-08-20 | | 最終更新日: | 2014-11-14 | | 公開日: | 2014-11-19 | | 識別子（ID）: | 5-[4-({[4-(5-carboxyfuran-2-yl)-2-chlorobenzoyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid |
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 | | 3HV | | 表記: | 5-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(1H)-yl]methyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid | | 組成式: | C31 H21 Cl2 N3 O5 S | | SMILES: | O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CN5C(=S)c4ccc(cc4CC5)c6oc(C(=O)O)cc6 | | InChi: | InChI=1S/C31H21Cl2N3O5S/c32-23-8-6-21(14-24(23)33)36-26(15-25(34-36)30(37)38)18-3-1-17(2-4-18)16-35-12-11-19-13-20(5-7-22(19)29(35)42)27-9-10-28(41-27)31(39)40/h1-10,13-15H,11-12,16H2,(H,37,38)(H,39,40) | | 定義日: | 2014-08-20 | | 最終更新日: | 2014-11-14 | | 公開日: | 2014-11-19 | | 識別子（ID）: | 5-(4-{[6-(5-carboxyfuran-2-yl)-1-thioxo-3,4-dihydroisoquinolin-2(1H)-yl]methyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid |
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