 | | NC0 | | 表記: | 2-[(2,3-dihydro-1H-indole-1-carbonyl)amino]benzoic acid | | 組成式: | C16 H14 N2 O3 | | SMILES: | O=C(O)c1ccccc1NC(=O)N1CCc2ccccc21 | | InChi: | InChI=1S/C16H14N2O3/c19-15(20)12-6-2-3-7-13(12)17-16(21)18-10-9-11-5-1-4-8-14(11)18/h1-8H,9-10H2,(H,17,21)(H,19,20) | | 定義日: | 2023-05-05 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | 2-[(2,3-dihydro-1H-indole-1-carbonyl)amino]benzoic acid |
|
 | | KWX | | 表記: | (1S,2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid | | 組成式: | C14 H15 Cl F N O3 | | SMILES: | OC(=O)C1CCCCC1C(=O)Nc1ccc(F)c(Cl)c1 | | InChi: | InChI=1S/C14H15ClFNO3/c15-11-7-8(5-6-12(11)16)17-13(18)9-3-1-2-4-10(9)14(19)20/h5-7,9-10H,1-4H2,(H,17,18)(H,19,20)/t9-,10+/m0/s1 | | 定義日: | 2023-05-05 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | (1S,2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid |
|
 | | L8T | | 表記: | 2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid | | 組成式: | C18 H21 N O5 S | | SMILES: | O=C(O)C=1CCCC=1C(=O)Nc1sc2CCCCc2c1C(=O)OCC | | InChi: | InChI=1S/C18H21NO5S/c1-2-24-18(23)14-12-6-3-4-9-13(12)25-16(14)19-15(20)10-7-5-8-11(10)17(21)22/h2-9H2,1H3,(H,19,20)(H,21,22) | | 定義日: | 2023-05-05 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | 2-{[3-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid |
|
 | | LE0 | | 表記: | {[3-(trifluoromethyl)phenyl]methyl}propanedioic acid | | 組成式: | C11 H9 F3 O4 | | SMILES: | FC(F)(F)c1cccc(CC(C(=O)O)C(=O)O)c1 | | InChi: | InChI=1S/C11H9F3O4/c12-11(13,14)7-3-1-2-6(4-7)5-8(9(15)16)10(17)18/h1-4,8H,5H2,(H,15,16)(H,17,18) | | 定義日: | 2022-03-03 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | {[3-(trifluoromethyl)phenyl]methyl}propanedioic acid |
|
 | | LE5 | | 表記: | (8S)-5-[(4-chloroanilino)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one | | 組成式: | C18 H14 Cl N5 O | | SMILES: | Clc1ccc(cc1)NCC1=CC(=O)n2nc(nc2N1)c1ccccc1 | | InChi: | InChI=1S/C18H14ClN5O/c19-13-6-8-14(9-7-13)20-11-15-10-16(25)24-18(21-15)22-17(23-24)12-4-2-1-3-5-12/h1-10,20H,11H2,(H,21,22,23) | | 定義日: | 2023-05-05 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | (8S)-5-[(4-chloroanilino)methyl]-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
|
 | | LM9 | | 表記: | (5P)-5-[2-(2,4-dichlorophenoxy)phenyl]-2H-tetrazole | | 組成式: | C13 H8 Cl2 N4 O | | SMILES: | Clc1ccc(Oc2ccccc2c2n[NH]nn2)c(Cl)c1 | | InChi: | InChI=1S/C13H8Cl2N4O/c14-8-5-6-12(10(15)7-8)20-11-4-2-1-3-9(11)13-16-18-19-17-13/h1-7H,(H,16,17,18,19) | | 定義日: | 2023-05-05 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | (5P)-5-[2-(2,4-dichlorophenoxy)phenyl]-2H-tetrazole |
|
 | | LQX | | 表記: | 1-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide | | 組成式: | C23 H26 N6 O4 S2 | | SMILES: | Cn1nc(C)cc1CN2C(=O)N(Cc3sc(C)nc3)C(=O)c4cc(ccc24)[S](=O)(=O)NC5(C)CC5 | | InChi: | InChI=1S/C23H26N6O4S2/c1-14-9-16(27(4)25-14)12-28-20-6-5-18(35(32,33)26-23(3)7-8-23)10-19(20)21(30)29(22(28)31)13-17-11-24-15(2)34-17/h5-6,9-11,26H,7-8,12-13H2,1-4H3 | | 定義日: | 2022-07-11 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | 1-[(2,5-dimethylpyrazol-3-yl)methyl]-~{N}-(1-methylcyclopropyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,4-bis(oxidanylidene)quinazoline-6-sulfonamide |
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 | | LWL | | 表記: | N,N,N-trimethyl-2-oxo-2-(2-(pyridin-2-ylmethylene)hydrazineyl)ethan-1-aminium | | 組成式: | C11 H17 N4 O | | SMILES: | C[N+](C)(C)CC(=O)NN=Cc1ccccn1 | | InChi: | InChI=1S/C11H16N4O/c1-15(2,3)9-11(16)14-13-8-10-6-4-5-7-12-10/h4-8H,9H2,1-3H3/p+1 | | 別名: | ~{N}-[(~{E})-pyridin-2-ylmethylideneamino]-2-(trimethyl-$l^{4}-azanyl)ethanamide | | 定義日: | 2022-07-15 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | trimethyl-[2-oxidanylidene-2-[(2~{E})-2-(pyridin-2-ylmethylidene)hydrazinyl]ethyl]azanium |
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 | | LWU | | 表記: | 1-(2-(2-((6-(dihydroxymethyl)-2-phenylpyrimidin-4-yl)methylene)hydrazineyl)-2-oxoethyl)pyridin-1-ium | | 組成式: | C19 H20 N5 O3 | | SMILES: | OC(O)c1cc(CNNC(=O)C[n+]2ccccc2)nc(n1)c3ccccc3 | | InChi: | InChI=1S/C19H19N5O3/c25-17(13-24-9-5-2-6-10-24)23-20-12-15-11-16(19(26)27)22-18(21-15)14-7-3-1-4-8-14/h1-11,19-20,26-27H,12-13H2/p+1 | | 別名: | ~{N}'-[[6-[bis(oxidanyl)methyl]-2-phenyl-pyrimidin-4-yl]methyl]-2-pyridin-1-yl-ethanehydrazide | | 定義日: | 2022-07-15 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | ~{N}'-[[6-[bis(oxidanyl)methyl]-2-phenyl-pyrimidin-4-yl]methyl]-2-pyridin-1-ium-1-yl-ethanehydrazide |
|
 | | M69 | | 表記: | (2seqTrans,5S)-5-(4-chlorophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione | | 組成式: | C13 H11 Cl O3 | | SMILES: | Clc1ccc(cc1)C1CC(=O)/C(=CO)C(=O)C1 | | InChi: | InChI=1S/C13H11ClO3/c14-10-3-1-8(2-4-10)9-5-12(16)11(7-15)13(17)6-9/h1-4,7,9,15H,5-6H2/b11-7-/t9-/m0/s1 | | 定義日: | 2023-05-05 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | (2seqTrans,5S)-5-(4-chlorophenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione |
|
 | | M8I | | 表記: | 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid | | 組成式: | C20 H17 F N2 O3 | | SMILES: | NC(=O)c1ccc(cc1)n1c(ccc1CCC(=O)O)c1ccc(F)cc1 | | InChi: | InChI=1S/C20H17FN2O3/c21-15-5-1-13(2-6-15)18-11-9-17(10-12-19(24)25)23(18)16-7-3-14(4-8-16)20(22)26/h1-9,11H,10,12H2,(H2,22,26)(H,24,25) | | 定義日: | 2023-05-05 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | 3-[1-(4-carbamoylphenyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]propanoic acid |
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 | | MF9 | | 表記: | (3S)-3-[(4-chlorophenyl)sulfanyl]butanoic acid | | 組成式: | C10 H11 Cl O2 S | | SMILES: | Clc1ccc(SC(C)CC(=O)O)cc1 | | InChi: | InChI=1S/C10H11ClO2S/c1-7(6-10(12)13)14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)/t7-/m0/s1 | | 定義日: | 2023-05-05 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | (3S)-3-[(4-chlorophenyl)sulfanyl]butanoic acid |
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 | | MQF | | 表記: | 5-cyclohexyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid | | 組成式: | C15 H15 F6 N O3 | | SMILES: | FC(F)(F)c1nc(OCC(F)(F)F)c(cc1C(=O)O)C1CCCCC1 | | InChi: | InChI=1S/C15H15F6NO3/c16-14(17,18)7-25-12-9(8-4-2-1-3-5-8)6-10(13(23)24)11(22-12)15(19,20)21/h6,8H,1-5,7H2,(H,23,24) | | 定義日: | 2023-05-05 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | 5-cyclohexyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid |
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 | | MWR | | 表記: | 1-[(4-chloro-3-phenoxyphenyl)methyl]-4-hydroxypyridin-2(1H)-one | | 組成式: | C18 H14 Cl N O3 | | SMILES: | Clc1ccc(cc1Oc1ccccc1)CN1C=CC(O)=CC1=O | | InChi: | InChI=1S/C18H14ClNO3/c19-16-7-6-13(12-20-9-8-14(21)11-18(20)22)10-17(16)23-15-4-2-1-3-5-15/h1-11,21H,12H2 | | 定義日: | 2023-05-05 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | 1-[(4-chloro-3-phenoxyphenyl)methyl]-4-hydroxypyridin-2(1H)-one |
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 | | 64X | | 表記: | 5-bromo-L-tryptophan | | 組成式: | C11 H11 Br N2 O2 | | SMILES: | N[CH](Cc1c[nH]c2ccc(Br)cc12)C(O)=O | | InChi: | InChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1 | | 定義日: | 2023-01-12 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | (2~{S})-2-azanyl-3-(5-bromanyl-1~{H}-indol-3-yl)propanoic acid |
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 | | ED0 | | 表記: | 4-[2-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile | | 組成式: | C16 H12 F3 N3 | | SMILES: | FC(F)(F)c1ccccc1Nc1cccc2CN(Cc21)C#N | | InChi: | InChI=1S/C16H12F3N3/c17-16(18,19)13-5-1-2-6-15(13)21-14-7-3-4-11-8-22(10-20)9-12(11)14/h1-7,21H,8-9H2 | | 定義日: | 2021-12-06 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | 4-[2-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile |
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 | | EFI | | 表記: | (3aR,4R,7aS)-4-[3-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile | | 組成式: | C16 H18 F3 N3 | | SMILES: | FC(F)(F)c1cc(ccc1)NC1CCCC2CN(CC21)C#N | | InChi: | InChI=1S/C16H18F3N3/c17-16(18,19)12-4-2-5-13(7-12)21-15-6-1-3-11-8-22(10-20)9-14(11)15/h2,4-5,7,11,14-15,21H,1,3,6,8-9H2/t11-,14+,15-/m1/s1 | | 定義日: | 2021-12-06 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | (3aR,4R,7aS)-4-[3-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile |
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 | | EGK | | 表記: | (3aR,4R,7aS)-4-[2-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile | | 組成式: | C16 H18 F3 N3 | | SMILES: | FC(F)(F)c1ccccc1NC1CCCC2CN(CC21)C#N | | InChi: | InChI=1S/C16H18F3N3/c17-16(18,19)13-5-1-2-6-15(13)21-14-7-3-4-11-8-22(10-20)9-12(11)14/h1-2,5-6,11-12,14,21H,3-4,7-9H2/t11-,12+,14-/m1/s1 | | 定義日: | 2021-12-06 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | (3aR,4R,7aS)-4-[2-(trifluoromethyl)anilino]octahydro-2H-isoindole-2-carbonitrile |
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 | | D1E | | 表記: | (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol | | 組成式: | C26 H28 F2 N4 O2 | | SMILES: | Fc1cncc(OC)c1c1cccc(c1)C1(CC)c2c[NH]nc2NC=2C(F)C(C)(C)CC(O)C=21 | | InChi: | InChI=1S/C26H28F2N4O2/c1-5-26(15-8-6-7-14(9-15)20-17(27)12-29-13-19(20)34-4)16-11-30-32-24(16)31-22-21(26)18(33)10-25(2,3)23(22)28/h6-9,11-13,18,23,33H,5,10H2,1-4H3,(H2,30,31,32)/t18-,23+,26+/m1/s1 | | 定義日: | 2021-11-24 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol |
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 | | E8Y | | 表記: | 4-[3-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile | | 組成式: | C16 H12 F3 N3 | | SMILES: | FC(F)(F)c1cc(ccc1)Nc1cccc2CN(Cc21)C#N | | InChi: | InChI=1S/C16H12F3N3/c17-16(18,19)12-4-2-5-13(7-12)21-15-6-1-3-11-8-22(10-20)9-14(11)15/h1-7,21H,8-9H2 | | 定義日: | 2021-12-06 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | 4-[3-(trifluoromethyl)anilino]-1,3-dihydro-2H-isoindole-2-carbonitrile |
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 | | DVU | | 表記: | ~{N}-[[4-[6-[[1-[[2-chloranyl-4-(furan-2-yl)phenyl]methyl]-4-oxidanyl-piperidin-4-yl]methyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]methanamide | | 組成式: | C31 H31 Cl N6 O4 | | SMILES: | Cn1nc2C(=O)N(CC3(O)CCN(CC3)Cc4ccc(cc4Cl)c5occc5)C=Nc2c1c6ccc(CNC=O)cc6 | | InChi: | InChI=1S/C31H31ClN6O4/c1-36-29(22-6-4-21(5-7-22)16-33-20-39)27-28(35-36)30(40)38(19-34-27)18-31(41)10-12-37(13-11-31)17-24-9-8-23(15-25(24)32)26-3-2-14-42-26/h2-9,14-15,19-20,41H,10-13,16-18H2,1H3,(H,33,39) | | 定義日: | 2022-04-16 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | ~{N}-[[4-[6-[[1-[[2-chloranyl-4-(furan-2-yl)phenyl]methyl]-4-oxidanyl-piperidin-4-yl]methyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]methanamide |
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 | | GFS | | 表記: | 2-[(2S,3R)-2,3-dihydro[2,3'-bi-1-benzothiophene]-3-carbonyl]benzoic acid | | 組成式: | C24 H16 O3 S2 | | SMILES: | O=C(O)c1ccccc1C(=O)C1c2ccccc2SC1c1csc2ccccc21 | | InChi: | InChI=1S/C24H16O3S2/c25-22(15-8-1-2-9-16(15)24(26)27)21-17-10-4-6-12-20(17)29-23(21)18-13-28-19-11-5-3-7-14(18)19/h1-13,21,23H,(H,26,27)/t21-,23-/m1/s1 | | 定義日: | 2023-04-27 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | 2-[(2S,3R)-2,3-dihydro[2,3'-bi-1-benzothiophene]-3-carbonyl]benzoic acid |
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 | | EX6 | | 表記: | 3-amino-4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)benzoic acid | | 組成式: | C27 H28 Cl2 N2 O4 | | SMILES: | Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2N)C(=O)O)C1c1ccccc1 | | InChi: | InChI=1S/C27H28Cl2N2O4/c28-21-11-20(12-22(29)14-21)25(16-32)35-24-7-4-10-31(26(24)17-5-2-1-3-6-17)15-19-9-8-18(27(33)34)13-23(19)30/h1-3,5-6,8-9,11-14,24-26,32H,4,7,10,15-16,30H2,(H,33,34)/t24-,25+,26-/m0/s1 | | 定義日: | 2021-12-14 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | 3-amino-4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)benzoic acid |
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 | | EXZ | | 表記: | 4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-methylbenzoic acid | | 組成式: | C28 H29 Cl2 N O4 | | SMILES: | Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2ccc(cc2C)C(=O)O)C1c1ccccc1 | | InChi: | InChI=1S/C28H29Cl2NO4/c1-18-12-20(28(33)34)9-10-21(18)16-31-11-5-8-25(27(31)19-6-3-2-4-7-19)35-26(17-32)22-13-23(29)15-24(30)14-22/h2-4,6-7,9-10,12-15,25-27,32H,5,8,11,16-17H2,1H3,(H,33,34)/t25-,26+,27-/m0/s1 | | 定義日: | 2021-12-14 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | 4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-methylbenzoic acid |
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 | | EZJ | | 表記: | (2R)-2-({(2S,3S)-1-[(1H-benzimidazol-2-yl)methyl]-2-phenylpiperidin-3-yl}oxy)-2-(3,5-dichlorophenyl)ethan-1-ol | | 組成式: | C27 H27 Cl2 N3 O2 | | SMILES: | Clc1cc(cc(Cl)c1)C(CO)OC1CCCN(Cc2[NH]c3ccccc3n2)C1c1ccccc1 | | InChi: | InChI=1S/C27H27Cl2N3O2/c28-20-13-19(14-21(29)15-20)25(17-33)34-24-11-6-12-32(27(24)18-7-2-1-3-8-18)16-26-30-22-9-4-5-10-23(22)31-26/h1-5,7-10,13-15,24-25,27,33H,6,11-12,16-17H2,(H,30,31)/t24-,25-,27-/m0/s1 | | 定義日: | 2021-12-14 | | 最終更新日: | 2023-06-09 | | 公開日: | 2023-06-14 | | 識別子（ID）: | (2R)-2-({(2S,3S)-1-[(1H-benzimidazol-2-yl)methyl]-2-phenylpiperidin-3-yl}oxy)-2-(3,5-dichlorophenyl)ethan-1-ol |
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