 | | TI7 | | 表記: | 3-(2-methylphenyl)benzoic acid | | 組成式: | C14 H12 O2 | | SMILES: | Cc1ccccc1c2cccc(c2)C(O)=O | | InChi: | InChI=1S/C14H12O2/c1-10-5-2-3-8-13(10)11-6-4-7-12(9-11)14(15)16/h2-9H,1H3,(H,15,16) | | 定義日: | 2017-07-27 | | 最終更新日: | 2018-01-05 | | 公開日: | 2018-01-10 | | 識別子（ID）: | 3-(2-methylphenyl)benzoic acid |
|
 | | DUY | | 表記: | (2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid | | 組成式: | C29 H40 Br N3 O6 | | SMILES: | C(N3CCC(C(=O)NC(C1CCCC1)C(O)=O)(c2ccc(Br)cc2)CC3)(C4CCCN4C(OC(C)(C)C)=O)=O | | InChi: | InChI=1S/C29H40BrN3O6/c1-28(2,3)39-27(38)33-16-6-9-22(33)24(34)32-17-14-29(15-18-32,20-10-12-21(30)13-11-20)26(37)31-23(25(35)36)19-7-4-5-8-19/h10-13,19,22-23H,4-9,14-18H2,1-3H3,(H,31,37)(H,35,36)/t22-,23-/m0/s1 | | 定義日: | 2017-11-08 | | 最終更新日: | 2018-01-05 | | 公開日: | 2018-01-10 | | 識別子（ID）: | (2S)-({4-(4-bromophenyl)-1-[1-(tert-butoxycarbonyl)-L-prolyl]piperidine-4-carbonyl}amino)(cyclopentyl)acetic acid |
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 | | EAJ | | 表記: | 3-(2-methoxyphenyl)benzoic acid | | 組成式: | C14 H12 O3 | | SMILES: | COc1ccccc1c2cccc(c2)C(O)=O | | InChi: | InChI=1S/C14H12O3/c1-17-13-8-3-2-7-12(13)10-5-4-6-11(9-10)14(15)16/h2-9H,1H3,(H,15,16) | | 定義日: | 2017-07-27 | | 最終更新日: | 2018-01-05 | | 公開日: | 2018-01-10 | | 識別子（ID）: | 3-(2-methoxyphenyl)benzoic acid |
|
 | | EFX | | 表記: | 3-(3-methoxycarbonylphenyl)benzoic acid | | 組成式: | C15 H12 O4 | | SMILES: | COC(=O)c1cccc(c1)c2cccc(c2)C(O)=O | | InChi: | InChI=1S/C15H12O4/c1-19-15(18)13-7-3-5-11(9-13)10-4-2-6-12(8-10)14(16)17/h2-9H,1H3,(H,16,17) | | 定義日: | 2017-07-27 | | 最終更新日: | 2018-01-05 | | 公開日: | 2018-01-10 | | 識別子（ID）: | 3-(3-methoxycarbonylphenyl)benzoic acid |
|
 | | AOY | | 表記: | (3E)-3-[(phenylamino)methylidene]oxan-2-one | | 組成式: | C12 H13 N O2 | | SMILES: | N(c1ccccc1)/C=C2CCCOC2=O | | InChi: | InChI=1S/C12H13NO2/c14-12-10(5-4-8-15-12)9-13-11-6-2-1-3-7-11/h1-3,6-7,9,13H,4-5,8H2/b10-9+ | | 定義日: | 2017-07-20 | | 最終更新日: | 2018-01-05 | | 公開日: | 2018-01-10 | | 識別子（ID）: | (3E)-3-[(phenylamino)methylidene]oxan-2-one |
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 | | AQ1 | | 表記: | 2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one | | 組成式: | C13 H14 F N3 O | | SMILES: | N2=C(Nc1c(F)cccc1)NC(C=C2CCC)=O | | InChi: | InChI=1S/C13H14FN3O/c1-2-5-9-8-12(18)17-13(15-9)16-11-7-4-3-6-10(11)14/h3-4,6-8H,2,5H2,1H3,(H2,15,16,17,18) | | 定義日: | 2017-07-20 | | 最終更新日: | 2018-01-05 | | 公開日: | 2018-01-10 | | 識別子（ID）: | 2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one |
|
 | | AUV | | 表記: | 3-(2-hydroxyphenyl)benzoic acid | | 組成式: | C13 H10 O3 | | SMILES: | OC(=O)c1cccc(c1)c2ccccc2O | | InChi: | InChI=1S/C13H10O3/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8,14H,(H,15,16) | | 定義日: | 2017-07-27 | | 最終更新日: | 2018-01-05 | | 公開日: | 2018-01-10 | | 識別子（ID）: | 3-(2-hydroxyphenyl)benzoic acid |
|
 | | AV4 | | 表記: | 3-[3-(dimethylamino)phenyl]benzoic acid | | 組成式: | C15 H15 N O2 | | SMILES: | CN(C)c1cccc(c1)c2cccc(c2)C(O)=O | | InChi: | InChI=1S/C15H15NO2/c1-16(2)14-8-4-6-12(10-14)11-5-3-7-13(9-11)15(17)18/h3-10H,1-2H3,(H,17,18) | | 定義日: | 2017-07-27 | | 最終更新日: | 2018-01-05 | | 公開日: | 2018-01-10 | | 識別子（ID）: | 3-[3-(dimethylamino)phenyl]benzoic acid |
|
 | | AV7 | | 表記: | 3-(3-acetamidophenyl)benzoic acid | | 組成式: | C15 H13 N O3 | | SMILES: | CC(=O)Nc1cccc(c1)c2cccc(c2)C(O)=O | | InChi: | InChI=1S/C15H13NO3/c1-10(17)16-14-7-3-5-12(9-14)11-4-2-6-13(8-11)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19) | | 定義日: | 2017-07-27 | | 最終更新日: | 2018-01-05 | | 公開日: | 2018-01-10 | | 識別子（ID）: | 3-(3-acetamidophenyl)benzoic acid |
|
 | | AVA | | 表記: | 3-pyridin-2-ylbenzoic acid | | 組成式: | C12 H9 N O2 | | SMILES: | OC(=O)c1cccc(c1)c2ccccn2 | | InChi: | InChI=1S/C12H9NO2/c14-12(15)10-5-3-4-9(8-10)11-6-1-2-7-13-11/h1-8H,(H,14,15) | | 定義日: | 2017-07-27 | | 最終更新日: | 2018-01-05 | | 公開日: | 2018-01-10 | | 識別子（ID）: | 3-pyridin-2-ylbenzoic acid |
|
 | | AVM | | 表記: | 3-(3-acetamidophenyl)-5-quinolin-7-yl-benzoic acid | | 組成式: | C24 H18 N2 O3 | | SMILES: | CC(=O)Nc1cccc(c1)c2cc(cc(c2)c3ccc4cccnc4c3)C(O)=O | | InChi: | InChI=1S/C24H18N2O3/c1-15(27)26-22-6-2-4-17(13-22)19-10-20(12-21(11-19)24(28)29)18-8-7-16-5-3-9-25-23(16)14-18/h2-14H,1H3,(H,26,27)(H,28,29) | | 定義日: | 2017-07-27 | | 最終更新日: | 2018-01-05 | | 公開日: | 2018-01-10 | | 識別子（ID）: | 3-(3-acetamidophenyl)-5-quinolin-7-yl-benzoic acid |
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 | | F1C | | 表記: | 3,5-bis(3-acetamidophenyl)benzoic acid | | 組成式: | C23 H20 N2 O4 | | SMILES: | CC(=O)Nc1cccc(c1)c2cc(cc(c2)c3cccc(NC(C)=O)c3)C(O)=O | | InChi: | InChI=1S/C23H20N2O4/c1-14(26)24-21-7-3-5-16(12-21)18-9-19(11-20(10-18)23(28)29)17-6-4-8-22(13-17)25-15(2)27/h3-13H,1-2H3,(H,24,26)(H,25,27)(H,28,29) | | 定義日: | 2017-07-27 | | 最終更新日: | 2018-01-05 | | 公開日: | 2018-01-10 | | 識別子（ID）: | 3,5-bis(3-acetamidophenyl)benzoic acid |
|
 | | IQQ | | 表記: | 3-(3-hydroxyphenyl)benzoic acid | | 組成式: | C13 H10 O3 | | SMILES: | OC(=O)c1cccc(c1)c2cccc(O)c2 | | InChi: | InChI=1S/C13H10O3/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8,14H,(H,15,16) | | 定義日: | 2017-07-27 | | 最終更新日: | 2018-01-05 | | 公開日: | 2018-01-10 | | 識別子（ID）: | 3-(3-hydroxyphenyl)benzoic acid |
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 | | KU4 | | 表記: | 2-{(2S)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide | | 組成式: | C26 H27 Cl N4 O5 | | SMILES: | C2(=O)C(O)=C(C(=O)NCCOc1ccccc1)N=C(N2)C3CCCN3C(CCc4c(cccc4)Cl)=O | | InChi: | InChI=1S/C26H27ClN4O5/c27-19-10-5-4-7-17(19)12-13-21(32)31-15-6-11-20(31)24-29-22(23(33)26(35)30-24)25(34)28-14-16-36-18-8-2-1-3-9-18/h1-5,7-10,20,33H,6,11-16H2,(H,28,34)(H,29,30,35)/t20-/m0/s1 | | 定義日: | 2017-06-27 | | 最終更新日: | 2017-12-29 | | 公開日: | 2018-01-03 | | 識別子（ID）: | 2-{(2S)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidin-2-yl}-5-hydroxy-6-oxo-N-(2-phenoxyethyl)-1,6-dihydropyrimidine-4-carboxamide |
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 | | KU9 | | 表記: | 2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide | | 組成式: | C26 H25 Cl N4 O4 S | | SMILES: | C3(=O)C(O)=C(C(=O)NC2Cc1ccccc1C2)N=C(N3)C4CCCN4C(CSc5c(cccc5)Cl)=O | | InChi: | InChI=1S/C26H25ClN4O4S/c27-18-8-3-4-10-20(18)36-14-21(32)31-11-5-9-19(31)24-29-22(23(33)26(35)30-24)25(34)28-17-12-15-6-1-2-7-16(15)13-17/h1-4,6-8,10,17,19,33H,5,9,11-14H2,(H,28,34)(H,29,30,35)/t19-/m0/s1 | | 定義日: | 2017-06-27 | | 最終更新日: | 2017-12-29 | | 公開日: | 2018-01-03 | | 識別子（ID）: | 2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxamide |
|
 | | 7VX | | 表記: | (4aR,6aR,6aS,6bS,8aS,9R,12aR,14bR)-2,2,6a,6b,9,12a-hexamethyl-10-oxidanylidene-1,3,4,5,6,6a,7,8,8a,9,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid | | 組成式: | C29 H44 O3 | | SMILES: | C[CH]1[CH]2CC[C]3(C)[CH](CC=C4[CH]5CC(C)(C)CC[C]5(CC[C]34C)C(O)=O)[C]2(C)CCC1=O | | InChi: | InChI=1S/C29H44O3/c1-18-19-9-12-28(6)23(26(19,4)11-10-22(18)30)8-7-20-21-17-25(2,3)13-15-29(21,24(31)32)16-14-27(20,28)5/h7,18-19,21,23H,8-17H2,1-6H3,(H,31,32)/t18-,19+,21-,23-,26-,27-,28+,29-/m1/s1 | | 定義日: | 2017-01-20 | | 最終更新日: | 2017-12-29 | | 公開日: | 2018-01-03 | | 識別子（ID）: | (4~{a}~{R},6~{a}~{R},6~{a}~{S},6~{b}~{S},8~{a}~{S},9~{R},12~{a}~{R},14~{b}~{R})-2,2,6~{a},6~{b},9,12~{a}-hexamethyl-10-oxidanylidene-1,3,4,5,6,6~{a},7,8,8~{a},9,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid |
|
 | | 7Y9 | | 表記: | 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide | | 組成式: | C30 H30 N2 O3 | | SMILES: | CC(C)(c1ccc(O)cc1)c2ccc(OCc3cccc(COc4ccc(cc4)C(N)=N)c3)cc2 | | InChi: | InChI=1S/C30H30N2O3/c1-30(2,24-8-12-26(33)13-9-24)25-10-16-28(17-11-25)35-20-22-5-3-4-21(18-22)19-34-27-14-6-23(7-15-27)29(31)32/h3-18,33H,19-20H2,1-2H3,(H3,31,32) | | 定義日: | 2017-02-09 | | 最終更新日: | 2017-12-29 | | 公開日: | 2018-01-03 | | 識別子（ID）: | 4-[[3-[[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]methyl]phenyl]methoxy]benzenecarboximidamide |
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 | | 9TE | | 表記: | 4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide | | 組成式: | C17 H18 N2 O4 S | | SMILES: | COc1cccc(Oc2ccc3N(CN[S](=O)(=O)c3c2)C4CC4)c1 | | InChi: | InChI=1S/C17H18N2O4S/c1-22-13-3-2-4-14(9-13)23-15-7-8-16-17(10-15)24(20,21)18-11-19(16)12-5-6-12/h2-4,7-10,12,18H,5-6,11H2,1H3 | | 定義日: | 2017-07-10 | | 最終更新日: | 2017-12-29 | | 公開日: | 2018-01-03 | | 識別子（ID）: | 4-cyclopropyl-7-(3-methoxyphenoxy)-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide |
|
 | | 9UM | | 表記: | 3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione | | 組成式: | C10 H11 Br N2 O2 | | SMILES: | C1(=O)C(C)=C(C)N2C(=C(C(=O)N12)C)CBr | | InChi: | InChI=1S/C10H11BrN2O2/c1-5-7(3)12-8(4-11)6(2)10(15)13(12)9(5)14/h4H2,1-3H3 | | 定義日: | 2017-06-10 | | 最終更新日: | 2017-12-29 | | 公開日: | 2018-01-03 | | 識別子（ID）: | 3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione |
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 | | 9V8 | | 表記: | [3,5-bis(trifluoromethyl)phenyl]methyl (1~{S},5~{R})-6-[(1~{H}-benzotriazol-5-ylcarbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate | | 組成式: | C23 H19 F6 N5 O3 | | SMILES: | FC(F)(F)c1cc(COC(=O)N2C[CH]3C(CNC(=O)c4ccc5[nH]nnc5c4)[CH]3C2)cc(c1)C(F)(F)F | | InChi: | InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16-,17+ | | 定義日: | 2017-07-17 | | 最終更新日: | 2017-12-29 | | 公開日: | 2018-01-03 | | 識別子（ID）: | [3,5-bis(trifluoromethyl)phenyl]methyl (1~{S},5~{R})-6-[(1~{H}-benzotriazol-5-ylcarbonylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate |
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 | | 7UX | | 表記: | 1-methyl-N-(5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide | | 組成式: | C16 H19 N3 O S | | SMILES: | CN1CCC(CC1)C(=O)Nc2sc(cn2)c3ccccc3 | | InChi: | InChI=1S/C16H19N3OS/c1-19-9-7-13(8-10-19)15(20)18-16-17-11-14(21-16)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,18,20) | | 定義日: | 2017-01-06 | | 最終更新日: | 2017-12-29 | | 公開日: | 2018-01-03 | | 識別子（ID）: | 1-methyl-~{N}-(5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide |
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 | | 6IR | | 表記: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[4-(2-azanylethylsulfamoyl)phenyl]pentanamide | | 組成式: | C18 H27 N5 O4 S2 | | SMILES: | NCCN[S](=O)(=O)c1ccc(NC(=O)CCCC[CH]2SC[CH]3NC(=O)N[CH]23)cc1 | | InChi: | InChI=1S/C18H27N5O4S2/c19-9-10-20-29(26,27)13-7-5-12(6-8-13)21-16(24)4-2-1-3-15-17-14(11-28-15)22-18(25)23-17/h5-8,14-15,17,20H,1-4,9-11,19H2,(H,21,24)(H2,22,23,25)/t14-,15-,17-/m0/s1 | | 定義日: | 2017-10-24 | | 最終更新日: | 2017-12-29 | | 公開日: | 2018-01-03 | | 識別子（ID）: | 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[4-(2-azanylethylsulfamoyl)phenyl]pentanamide |
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 | | C9G | | 表記: | 2-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one | | 組成式: | C17 H13 N5 O2 | | SMILES: | c3cc(c2cn(c1ccc(cc1)O)nn2)nc4C(N(C)C=Cc34)=O | | InChi: | InChI=1S/C17H13N5O2/c1-21-9-8-11-2-7-14(18-16(11)17(21)24)15-10-22(20-19-15)12-3-5-13(23)6-4-12/h2-10,23H,1H3 | | 定義日: | 2017-09-20 | | 最終更新日: | 2017-12-29 | | 公開日: | 2018-01-03 | | 識別子（ID）: | 2-[1-(4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one |
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 | | C9J | | 表記: | 2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one | | 組成式: | C17 H12 F N5 O2 | | SMILES: | c2c1c(C(N(C)C=C1)=O)nc(c2)c3cn(nn3)c4ccc(c(c4)F)O | | InChi: | InChI=1S/C17H12FN5O2/c1-22-7-6-10-2-4-13(19-16(10)17(22)25)14-9-23(21-20-14)11-3-5-15(24)12(18)8-11/h2-9,24H,1H3 | | 定義日: | 2017-09-20 | | 最終更新日: | 2017-12-29 | | 公開日: | 2018-01-03 | | 識別子（ID）: | 2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-7-methyl-1,7-naphthyridin-8(7H)-one |
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 | | C9Y | | 表記: | {2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8H)-yl}acetic acid | | 組成式: | C18 H12 F N5 O4 | | SMILES: | O=C4N(C=Cc3ccc(c2cn(c1cc(c(cc1)O)F)nn2)nc34)CC(O)=O | | InChi: | InChI=1S/C18H12FN5O4/c19-12-7-11(2-4-15(12)25)24-8-14(21-22-24)13-3-1-10-5-6-23(9-16(26)27)18(28)17(10)20-13/h1-8,25H,9H2,(H,26,27) | | 定義日: | 2017-09-20 | | 最終更新日: | 2017-12-29 | | 公開日: | 2018-01-03 | | 識別子（ID）: | {2-[1-(3-fluoro-4-hydroxyphenyl)-1H-1,2,3-triazol-4-yl]-8-oxo-1,7-naphthyridin-7(8H)-yl}acetic acid |
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