 | 9K1 | 表記: | (2S)-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}-3-(pyridin-3-yl)propan-1-ol | 組成式: | C21 H21 N5 O | SMILES: | c31n(ccnc1NC(Cc2cccnc2)CO)c(cn3)c4ccc(C)cc4 | InChi: | InChI=1S/C21H21N5O/c1-15-4-6-17(7-5-15)19-13-24-21-20(23-9-10-26(19)21)25-18(14-27)11-16-3-2-8-22-12-16/h2-10,12-13,18,27H,11,14H2,1H3,(H,23,25)/t18-/m0/s1 | 定義日: | 2017-05-16 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | (2S)-2-{[3-(4-methylphenyl)imidazo[1,2-a]pyrazin-8-yl]amino}-3-(pyridin-3-yl)propan-1-ol |
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 | A6Y | 表記: | (S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol | 組成式: | C22 H21 N3 O | SMILES: | c1cccc3c1n(Cc2c(ccc(c2)C)C)c(n3)C(O)c4ccncc4 | InChi: | InChI=1S/C22H21N3O/c1-15-7-8-16(2)18(13-15)14-25-20-6-4-3-5-19(20)24-22(25)21(26)17-9-11-23-12-10-17/h3-13,21,26H,14H2,1-2H3/t21-/m0/s1 | 定義日: | 2017-07-08 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | (S)-{1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol |
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 | A7A | 表記: | (R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol | 組成式: | C26 H25 N5 O | SMILES: | OC(c1n(c2c(n1)ccc(c2)c3cnn(c3)C)Cc4c(ccc(c4)C)C)c5ccncc5 | InChi: | InChI=1S/C26H25N5O/c1-17-4-5-18(2)21(12-17)16-31-24-13-20(22-14-28-30(3)15-22)6-7-23(24)29-26(31)25(32)19-8-10-27-11-9-19/h4-15,25,32H,16H2,1-3H3/t25-/m1/s1 | 定義日: | 2017-07-08 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | (R)-{1-[(2,5-dimethylphenyl)methyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-benzimidazol-2-yl}(pyridin-4-yl)methanol |
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 | A7M | 表記: | {1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}methanol | 組成式: | C17 H18 N2 O | SMILES: | c3(Cn1c(CO)nc2ccccc12)cc(C)ccc3C | InChi: | InChI=1S/C17H18N2O/c1-12-7-8-13(2)14(9-12)10-19-16-6-4-3-5-15(16)18-17(19)11-20/h3-9,20H,10-11H2,1-2H3 | 定義日: | 2017-07-08 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | {1-[(2,5-dimethylphenyl)methyl]-1H-benzimidazol-2-yl}methanol |
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 | JAT | 表記: | 4-(2-azanylethyl)benzenesulfonic acid | 組成式: | C8 H11 N O3 S | SMILES: | NCCc1ccc(cc1)[S](O)(=O)=O | InChi: | InChI=1S/C8H11NO3S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H,10,11,12) | 定義日: | 2019-02-13 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | 4-(2-azanylethyl)benzenesulfonic acid |
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 | JAV | 表記: | 4-fluoro-N'-[(3-hydroxyphenyl)sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide | 組成式: | C20 H17 F N2 O4 S | SMILES: | c1(cc(ccc1)O)S(NNC(c2cc(cc(C)c2F)c3ccccc3)=O)(=O)=O | InChi: | InChI=1S/C20H17FN2O4S/c1-13-10-15(14-6-3-2-4-7-14)11-18(19(13)21)20(25)22-23-28(26,27)17-9-5-8-16(24)12-17/h2-12,23-24H,1H3,(H,22,25) | 定義日: | 2018-08-28 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | 4-fluoro-N'-[(3-hydroxyphenyl)sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide |
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 | M0M | 表記: | (8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one | 組成式: | C13 H21 N5 O2 S2 | SMILES: | C1COCCN1CCSC3NC2=C(C(N(C(=O)N2C)C)=S)N3 | InChi: | InChI=1S/C13H21N5O2S2/c1-16-10-9(11(21)17(2)13(16)19)14-12(15-10)22-8-5-18-3-6-20-7-4-18/h12,14-15H,3-8H2,1-2H3/t12-/m0/s1 | 定義日: | 2019-03-18 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | (8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one |
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 | M0P | 表記: | 1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione | 組成式: | C13 H19 N5 O3 S | SMILES: | C1COCCN1CCSc3nc2c(C(N(C(N2C)=O)C)=O)n3 | InChi: | InChI=1S/C13H19N5O3S/c1-16-10-9(11(19)17(2)13(16)20)14-12(15-10)22-8-5-18-3-6-21-7-4-18/h3-8H2,1-2H3,(H,14,15) | 定義日: | 2019-03-18 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | 1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione |
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 | M0S | 表記: | 1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one | 組成式: | C13 H19 N5 O S2 | SMILES: | c12C(N(C(=O)N(C)c1nc(n2)SCCN3CCCC3)C)=S | InChi: | InChI=1S/C13H19N5OS2/c1-16-10-9(11(20)17(2)13(16)19)14-12(15-10)21-8-7-18-5-3-4-6-18/h3-8H2,1-2H3,(H,14,15) | 定義日: | 2019-03-18 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | 1,3-dimethyl-8-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,9-tetrahydro-2H-purin-2-one |
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 | M0V | 表記: | 7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | 組成式: | C14 H21 N5 O4 | SMILES: | O=C2N(C)C(=O)c3n(CC(O)CN1CCOCC1)cnc3N2C | InChi: | InChI=1S/C14H21N5O4/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-3-5-23-6-4-18/h9-10,20H,3-8H2,1-2H3/t10-/m0/s1 | 定義日: | 2019-03-18 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | 7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione |
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 | M1D | 表記: | 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid | 組成式: | C11 H14 N4 O4 | SMILES: | O=C1N(C(=O)c2c(N1C)ncn2CCCC(O)=O)C | InChi: | InChI=1S/C11H14N4O4/c1-13-9-8(10(18)14(2)11(13)19)15(6-12-9)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17) | 定義日: | 2019-03-18 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | 4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid |
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 | M3B | 表記: | (1~{S})-~{N}'-(4-azanylbutyl)-~{N}"-(2-methoxyethyl)methanetriamine | 組成式: | C8 H22 N4 O | SMILES: | COCCN[CH](N)NCCCCN | InChi: | InChI=1S/C8H22N4O/c1-13-7-6-12-8(10)11-5-3-2-4-9/h8,11-12H,2-7,9-10H2,1H3/t8-/m0/s1 | 定義日: | 2019-10-02 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | (1~{S})-~{N}'-(4-azanylbutyl)-~{N}"-(2-methoxyethyl)methanetriamine |
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 | B5C | 表記: | 2-oxo-2H-1,3-benzoxathiol-5-yl acetate | 組成式: | C9 H6 O4 S | SMILES: | C2(Sc1cc(OC(C)=O)ccc1O2)=O | InChi: | InChI=1S/C9H6O4S/c1-5(10)12-6-2-3-7-8(4-6)14-9(11)13-7/h2-4H,1H3 | 定義日: | 2019-01-15 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | 2-oxo-2H-1,3-benzoxathiol-5-yl acetate |
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 | JVZ | 表記: | (2~{S})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{H}-inden-5-yloxy)propan-2-ol | 組成式: | C19 H20 N2 O2 | SMILES: | O[CH](COc1ccc2CCCc2c1)Cn3cnc4ccccc34 | InChi: | InChI=1S/C19H20N2O2/c22-16(11-21-13-20-18-6-1-2-7-19(18)21)12-23-17-9-8-14-4-3-5-15(14)10-17/h1-2,6-10,13,16,22H,3-5,11-12H2/t16-/m0/s1 | 定義日: | 2019-04-05 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | (2~{S})-1-(benzimidazol-1-yl)-3-(2,3-dihydro-1~{H}-inden-5-yloxy)propan-2-ol |
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 | 71O | 表記: | pyrimidin-2-ol | 組成式: | C4 H4 N2 O | SMILES: | c1ccnc(n1)O | InChi: | InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7) | 定義日: | 2016-08-11 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | pyrimidin-2-ol |
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 | OZG | 表記: | [6-(3-methoxyphenoxy)-1-benzofuran-3-yl]acetic acid | 組成式: | C17 H14 O5 | SMILES: | c2c(cc1c(c(CC(O)=O)co1)c2)Oc3cc(OC)ccc3 | InChi: | InChI=1S/C17H14O5/c1-20-12-3-2-4-13(8-12)22-14-5-6-15-11(7-17(18)19)10-21-16(15)9-14/h2-6,8-10H,7H2,1H3,(H,18,19) | 定義日: | 2019-07-22 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | [6-(3-methoxyphenoxy)-1-benzofuran-3-yl]acetic acid |
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 | OZM | 表記: | (6-benzyl-1-benzofuran-3-yl)acetic acid | 組成式: | C17 H14 O3 | SMILES: | C(c1ccc2c(CC(O)=O)coc2c1)c3ccccc3 | InChi: | InChI=1S/C17H14O3/c18-17(19)10-14-11-20-16-9-13(6-7-15(14)16)8-12-4-2-1-3-5-12/h1-7,9,11H,8,10H2,(H,18,19) | 定義日: | 2019-07-22 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | (6-benzyl-1-benzofuran-3-yl)acetic acid |
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 | P4S | 表記: | (3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide | 組成式: | C24 H32 O5 | SMILES: | C12(C)CCC(CC1(O)CCC6C2CCC4(C(C3=COC(=O)C=C3)CC5C46O5)C)O | InChi: | InChI=1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1 | 定義日: | 2019-07-30 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | (3beta,5beta,14alpha,15beta)-3,5-dihydroxy-14,15-epoxybufa-20,22-dienolide |
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 | P57 | 表記: | 3-[(1H-imidazol-1-yl)methyl]-2-phenyl-1H-indole | 組成式: | C18 H15 N3 | SMILES: | c1cccc3c1c(Cn2cncc2)c(n3)c4ccccc4 | InChi: | InChI=1S/C18H15N3/c1-2-6-14(7-3-1)18-16(12-21-11-10-19-13-21)15-8-4-5-9-17(15)20-18/h1-11,13,20H,12H2 | 定義日: | 2019-07-31 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | 3-[(1H-imidazol-1-yl)methyl]-2-phenyl-1H-indole |
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 | P5G | 表記: | 4,4'-[(3R,4R)-oxolane-3,4-diylbis(methylene)]bis(2-methoxyphenol) | 組成式: | C20 H24 O5 | SMILES: | c1(ccc(O)c(c1)OC)CC2COCC2Cc3cc(c(cc3)O)OC | InChi: | InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 | 定義日: | 2019-07-31 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | 4,4'-[(3R,4R)-oxolane-3,4-diylbis(methylene)]bis(2-methoxyphenol) |
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 | XJ2 | 表記: | (2R)-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol | 組成式: | C14 H22 N2 O | SMILES: | CNC[CH](O)CN1CCCc2ccccc2C1 | InChi: | InChI=1S/C14H22N2O/c1-15-9-14(17)11-16-8-4-7-12-5-2-3-6-13(12)10-16/h2-3,5-6,14-15,17H,4,7-11H2,1H3/t14-/m1/s1 | 定義日: | 2019-01-10 | 最終更新日: | 2019-12-20 | 公開日: | 2019-12-25 | 識別子(ID): | (2~{R})-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol |
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 | NJZ | 表記: | [3-bromanyl-5-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate | 組成式: | C10 H13 Br N4 S2 | SMILES: | NC(=N)SCc1cc(Br)cc(CSC(N)=N)c1 | InChi: | InChI=1S/C10H13BrN4S2/c11-8-2-6(4-16-9(12)13)1-7(3-8)5-17-10(14)15/h1-3H,4-5H2,(H3,12,13)(H3,14,15) | 定義日: | 2019-12-02 | 最終更新日: | 2019-12-13 | 公開日: | 2019-12-18 | 識別子(ID): | [3-bromanyl-5-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate |
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 | NK5 | 表記: | ~{N}-oxidanyl-1-phenyl-1,2,3-triazole-4-carboxamide | 組成式: | C9 H8 N4 O2 | SMILES: | ONC(=O)c1cn(nn1)c2ccccc2 | InChi: | InChI=1S/C9H8N4O2/c14-9(11-15)8-6-13(12-10-8)7-4-2-1-3-5-7/h1-6,15H,(H,11,14) | 定義日: | 2019-12-03 | 最終更新日: | 2019-12-13 | 公開日: | 2019-12-18 | 識別子(ID): | ~{N}-oxidanyl-1-phenyl-1,2,3-triazole-4-carboxamide |
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 | NO5 | 表記: | (2~{S})-3-methyl-2-(sulfamoylamino)butanoic acid | 組成式: | C5 H12 N2 O4 S | SMILES: | CC(C)[CH](N[S](N)(=O)=O)C(O)=O | InChi: | InChI=1S/C5H12N2O4S/c1-3(2)4(5(8)9)7-12(6,10)11/h3-4,7H,1-2H3,(H,8,9)(H2,6,10,11)/t4-/m0/s1 | 定義日: | 2019-12-09 | 最終更新日: | 2019-12-13 | 公開日: | 2019-12-18 | 識別子(ID): | (2~{S})-3-methyl-2-(sulfamoylamino)butanoic acid |
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 | NQ1 | 表記: | 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one | 組成式: | C20 H15 F N2 O | SMILES: | c32C(N(c1cc(F)ccc1Nc2cccc3)Cc4ccccc4)=O | InChi: | InChI=1S/C20H15FN2O/c21-15-10-11-18-19(12-15)23(13-14-6-2-1-3-7-14)20(24)16-8-4-5-9-17(16)22-18/h1-12,22H,13H2 | 定義日: | 2019-05-23 | 最終更新日: | 2019-12-13 | 公開日: | 2019-12-18 | 識別子(ID): | 10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one |
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