| KIY | 表記: | 7-(cyclopropylmethoxy)-2-methyl-4-(pyrrolidin-1-yl)quinazoline | 組成式: | C17 H21 N3 O | SMILES: | Cc1nc2cc(OCC3CC3)ccc2c(n1)N1CCCC1 | InChi: | InChI=1S/C17H21N3O/c1-12-18-16-10-14(21-11-13-4-5-13)6-7-15(16)17(19-12)20-8-2-3-9-20/h6-7,10,13H,2-5,8-9,11H2,1H3 | 定義日: | 2022-02-03 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | 7-(cyclopropylmethoxy)-2-methyl-4-(pyrrolidin-1-yl)quinazoline |
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| KJ3 | 表記: | (2S)-3-(4-{2-[2-(2-ethoxy-4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}naphthalen-1-yl)-2-methoxypropanoic acid | 組成式: | C28 H28 F N O6 | SMILES: | O=C(O)C(OC)Cc1ccc(OCCc2nc(oc2C)c2ccc(F)cc2OCC)c2ccccc21 | InChi: | InChI=1S/C28H28FNO6/c1-4-34-25-16-19(29)10-11-22(25)27-30-23(17(2)36-27)13-14-35-24-12-9-18(15-26(33-3)28(31)32)20-7-5-6-8-21(20)24/h5-12,16,26H,4,13-15H2,1-3H3,(H,31,32)/t26-/m0/s1 | 定義日: | 2022-02-03 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | (2S)-3-(4-{2-[2-(2-ethoxy-4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy}naphthalen-1-yl)-2-methoxypropanoic acid |
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| KJC | 表記: | 6-cyclopropyl-N-{3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide | 組成式: | C22 H26 N8 O3 | SMILES: | O=C(NCC(C)(C)O)c1nn(C)cc1NC(=O)c1nc(ccc1Nc1cncnc1)C1CC1 | InChi: | InChI=1S/C22H26N8O3/c1-22(2,33)11-25-20(31)19-17(10-30(3)29-19)28-21(32)18-16(26-14-8-23-12-24-9-14)7-6-15(27-18)13-4-5-13/h6-10,12-13,26,33H,4-5,11H2,1-3H3,(H,25,31)(H,28,32) | 定義日: | 2022-02-03 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | 6-cyclopropyl-N-{3-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-methyl-1H-pyrazol-4-yl}-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
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| EIK | 表記: | 5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine | 組成式: | C19 H20 N6 | SMILES: | Cn1cc(nc1CCc2nn3c(C)cnc(C)c3n2)c4ccccc4 | InChi: | InChI=1S/C19H20N6/c1-13-11-20-14(2)19-22-17(23-25(13)19)9-10-18-21-16(12-24(18)3)15-7-5-4-6-8-15/h4-8,11-12H,9-10H2,1-3H3 | 定義日: | 2022-01-06 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | 5,8-dimethyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine |
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| KWF | 表記: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-naphthalen-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one | 組成式: | C37 H35 N9 O13 P2 | SMILES: | NC1=NC(=O)c2ncn([CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]3[CH]4O)n6cc(c7ccc(cc7)c8ccc9ccccc9c8)c%10c(N)ncnc6%10)c2N1 | InChi: | InChI=1S/C37H35N9O13P2/c38-31-25-22(19-8-5-18(6-9-19)21-10-7-17-3-1-2-4-20(17)11-21)12-45(32(25)41-15-40-31)35-28(48)29-24(57-35)14-55-61(52,53)59-30-27(47)23(13-54-60(50,51)58-29)56-36(30)46-16-42-26-33(46)43-37(39)44-34(26)49/h1-12,15-16,23-24,27-30,35-36,47-48H,13-14H2,(H,50,51)(H,52,53)(H2,38,40,41)(H3,39,43,44,49)/t23-,24-,27-,28-,29-,30-,35-,36-/m1/s1 | 別名: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-naphthalen-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one | 定義日: | 2022-06-07 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-naphthalen-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one |
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| KWO | 表記: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one | 組成式: | C33 H33 N9 O13 P2 | SMILES: | NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]3[CH]4O)n6cc(c7ccc(cc7)c8ccccc8)c9c(N)ncnc69 | InChi: | InChI=1S/C33H33N9O13P2/c34-27-21-18(17-8-6-16(7-9-17)15-4-2-1-3-5-15)10-41(28(21)37-13-36-27)31-24(44)25-20(53-31)12-51-57(48,49)55-26-23(43)19(11-50-56(46,47)54-25)52-32(26)42-14-38-22-29(42)39-33(35)40-30(22)45/h1-10,13-14,19-20,23-26,31-32,43-44H,11-12H2,(H,46,47)(H,48,49)(H2,34,36,37)(H3,35,39,40,45)/t19-,20-,23-,24-,25-,26-,31-,32-/m1/s1 | 別名: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one | 定義日: | 2022-06-07 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-(4-phenylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one |
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| KXD | 表記: | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-[4-(naphthalen-1-yloxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one | 組成式: | C38 H37 N9 O14 P2 | SMILES: | NC1=NC(=O)c2ncn([CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](O)[CH](O[CH]5CO[P](O)(=O)O[CH]3[CH]4O)n6cc(c7ccc(COc8cccc9ccccc89)cc7)c%10c(N)ncnc6%10)c2N1 | InChi: | InChI=1S/C38H37N9O14P2/c39-32-26-22(20-10-8-18(9-11-20)13-55-23-7-3-5-19-4-1-2-6-21(19)23)12-46(33(26)42-16-41-32)36-29(49)30-25(59-36)15-57-63(53,54)61-31-28(48)24(14-56-62(51,52)60-30)58-37(31)47-17-43-27-34(47)44-38(40)45-35(27)50/h1-12,16-17,24-25,28-31,36-37,48-49H,13-15H2,(H,51,52)(H,53,54)(H2,39,41,42)(H3,40,44,45,50)/t24-,25-,28-,29-,30-,31-,36-,37-/m1/s1 | 定義日: | 2022-06-07 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | 2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{S},15~{R},17~{R},18~{R})-8-[4-azanyl-5-[4-(naphthalen-1-yloxymethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3,9,12,18-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-3~{H}-purin-6-one |
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| 9UH | 表記: | (2R,5R,7R,8S,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione | 組成式: | C20 H24 N10 O13 P2 | SMILES: | Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC3C(OC(COP(=O)(O)OC2C1O)C3O)n1cnc2c1N=C(N)NC2=O | InChi: | InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13+,18-,19-/m1/s1 | 定義日: | 2021-10-27 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | (2R,5R,7R,8S,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione |
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| R3R | 表記: | 9-propanoyl-9H-carbazole-3-carbaldehyde, bound form | 組成式: | C16 H13 N O2 | SMILES: | CCC(=O)n1c2ccccc2c2cc(C=O)ccc21 | InChi: | InChI=1S/C16H13NO2/c1-2-16(19)17-14-6-4-3-5-12(14)13-9-11(10-18)7-8-15(13)17/h3-10H,2H2,1H3 | 定義日: | 2022-06-16 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | 9-propanoyl-9H-carbazole-3-carbaldehyde |
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| R4F | 表記: | 1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form | 組成式: | C13 H13 N O2 | SMILES: | CC(C)C(=O)n1cc(C=O)c2ccccc21 | InChi: | InChI=1S/C13H13NO2/c1-9(2)13(16)14-7-10(8-15)11-5-3-4-6-12(11)14/h3-9H,1-2H3 | 定義日: | 2022-06-16 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | 1-(2-methylpropanoyl)-1H-indole-3-carbaldehyde |
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| R4R | 表記: | 4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylprop-2-enoyl)-1H-indole-3-carbaldehyde, bound form | 組成式: | C24 H27 N3 O2 | SMILES: | CN1CCN(CC1)c1ccc(cc1)c1cccc2n(cc(C=O)c21)C(=O)C(C)C | InChi: | InChI=1S/C24H27N3O2/c1-17(2)24(29)27-15-19(16-28)23-21(5-4-6-22(23)27)18-7-9-20(10-8-18)26-13-11-25(3)12-14-26/h4-10,15-17H,11-14H2,1-3H3 | 定義日: | 2022-06-16 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | 4-[4-(4-methylpiperazin-1-yl)phenyl]-1-(2-methylpropanoyl)-1H-indole-3-carbaldehyde |
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| R50 | 表記: | 2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]prop-2-en-1-one, bound form | 組成式: | C22 H25 N3 O | SMILES: | CC(C)C(=O)n1cc(C)c2c1cncc2c1ccc2CN(C)CCc2c1 | InChi: | InChI=1S/C22H25N3O/c1-14(2)22(26)25-12-15(3)21-19(10-23-11-20(21)25)17-5-6-18-13-24(4)8-7-16(18)9-17/h5-6,9-12,14H,7-8,13H2,1-4H3 | 定義日: | 2022-06-16 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | 2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]propan-1-one |
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| LT0 | 表記: | D-tryptophyl-L-serine | 組成式: | C14 H17 N3 O4 | SMILES: | N[CH](Cc1c[nH]c2ccccc12)C(=O)N[CH](CO)C(O)=O | InChi: | InChI=1S/C14H17N3O4/c15-10(13(19)17-12(7-18)14(20)21)5-8-6-16-11-4-2-1-3-9(8)11/h1-4,6,10,12,16,18H,5,7,15H2,(H,17,19)(H,20,21)/t10-,12+/m1/s1 | 別名: | (2~{S})-2-[[(2~{R})-2-azanyl-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoic acid | 定義日: | 2022-07-12 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | (2~{S})-2-[[(2~{R})-2-azanyl-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-oxidanyl-propanoic acid |
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| LVL | 表記: | 2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanenitrile | 組成式: | C11 H7 F3 N2 | SMILES: | FC(F)(F)c1ccc2[nH]cc(CC#N)c2c1 | InChi: | InChI=1S/C11H7F3N2/c12-11(13,14)8-1-2-10-9(5-8)7(3-4-15)6-16-10/h1-2,5-6,16H,3H2 | 定義日: | 2022-07-14 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | 2-[5-(trifluoromethyl)-1~{H}-indol-3-yl]ethanenitrile |
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| LW3 | 表記: | 2-(5-bromanyl-6-chloranyl-1H-indazol-3-yl)ethanenitrile | 組成式: | C9 H5 Br Cl N3 | SMILES: | Clc1cc2[nH]nc(CC#N)c2cc1Br | InChi: | InChI=1S/C9H5BrClN3/c10-6-3-5-8(1-2-12)13-14-9(5)4-7(6)11/h3-4H,1H2,(H,13,14) | 定義日: | 2022-07-14 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | 2-(5-bromanyl-6-chloranyl-1~{H}-indazol-3-yl)ethanenitrile |
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| 7R8 | 表記: | 6-oxidanylnaphthalene-2-carboximidamide | 組成式: | C11 H10 N2 O | SMILES: | NC(=N)c1ccc2cc(O)ccc2c1 | InChi: | InChI=1S/C11H10N2O/c12-11(13)9-2-1-8-6-10(14)4-3-7(8)5-9/h1-6,14H,(H3,12,13) | 定義日: | 2021-10-14 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | 6-oxidanylnaphthalene-2-carboximidamide |
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| B9I | 表記: | (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(1~{R})-6'-oxidanyl-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-oxane-2-carboxylic acid | 組成式: | C26 H20 O11 | SMILES: | O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)Oc2ccc3c(Oc4cc(O)ccc4[C]35OC(=O)c6ccccc56)c2 | InChi: | InChI=1S/C26H20O11/c27-11-5-7-15-17(9-11)35-18-10-12(34-25-21(30)19(28)20(29)22(36-25)23(31)32)6-8-16(18)26(15)14-4-2-1-3-13(14)24(33)37-26/h1-10,19-22,25,27-30H,(H,31,32)/t19-,20-,21+,22-,25+,26+/m0/s1 | 定義日: | 2021-12-07 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(1~{R})-6'-oxidanyl-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxy-oxane-2-carboxylic acid |
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| 98L | 表記: | 3-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol | 組成式: | C19 H14 Cl N3 O S | SMILES: | Oc1cccc(c1)CNc1nc(Cl)nc2scc(c12)c1ccccc1 | InChi: | InChI=1S/C19H14ClN3OS/c20-19-22-17(21-10-12-5-4-8-14(24)9-12)16-15(11-25-18(16)23-19)13-6-2-1-3-7-13/h1-9,11,24H,10H2,(H,21,22,23) | 定義日: | 2021-10-05 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | 3-{[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}phenol |
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| NVR | 表記: | (1P,18Z)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione | 組成式: | C23 H21 N3 O5 | SMILES: | O=C1NCCc2cc(ccc2)OCC=CCOc2cccc(c2)C2=NC1=C(O)C(=O)N2 | InChi: | InChI=1S/C23H21N3O5/c27-20-19-22(28)24-10-9-15-5-3-7-17(13-15)30-11-1-2-12-31-18-8-4-6-16(14-18)21(25-19)26-23(20)29/h1-8,13-14,27H,9-12H2,(H,24,28)(H,25,26,29)/b2-1- | 別名: | SJ001034732-1 (Cis-form) | 定義日: | 2022-04-11 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | (1P,18Z)-5-hydroxy-16,21-dioxa-3,8,28-triazatetracyclo[20.3.1.1~2,6~.1~11,15~]octacosa-1(26),2(28),5,11(27),12,14,18,22,24-nonaene-4,7-dione |
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| D9J | 表記: | (2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol | 組成式: | C24 H19 Cl2 F5 N6 O4 | SMILES: | Cc1nn(c(n1)[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cc(F)c(Cl)c(F)c4)c5cc(Cl)ccc5C(F)(F)F | InChi: | InChI=1S/C24H19Cl2F5N6O4/c1-9-32-23(37(34-9)16-6-11(25)2-3-12(16)24(29,30)31)22-21(40)19(20(39)17(8-38)41-22)36-7-15(33-35-36)10-4-13(27)18(26)14(28)5-10/h2-7,17,19-22,38-40H,8H2,1H3/t17-,19+,20+,21-,22-/m1/s1 | 定義日: | 2022-04-12 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | (2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol |
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| I00 | 表記: | ~{N}-(oxan-4-yl)-5-(3-oxidanylidenepropyl)thiophene-3-carboxamide | 組成式: | C13 H17 N O3 S | SMILES: | O=CCCc1scc(c1)C(=O)NC2CCOCC2 | InChi: | InChI=1S/C13H17NO3S/c15-5-1-2-12-8-10(9-18-12)13(16)14-11-3-6-17-7-4-11/h5,8-9,11H,1-4,6-7H2,(H,14,16) | 別名: | TAK-418 derivertive | 定義日: | 2022-05-27 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | ~{N}-(oxan-4-yl)-5-(3-oxidanylidenepropyl)thiophene-3-carboxamide |
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| JAP | 表記: | (4S)-2-(2-{3-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine | 組成式: | C16 H21 F N8 | SMILES: | Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CC(F)CC1 | InChi: | InChI=1S/C16H21FN8/c1-10-8-18-11(2)15-19-13(21-25(10)15)4-5-14-20-16(22-23(14)3)24-7-6-12(17)9-24/h8,12H,4-7,9H2,1-3H3 | 定義日: | 2022-02-01 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | (4S)-2-(2-{3-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine |
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| JBV | 表記: | (4S)-2-(2-{3-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine | 組成式: | C17 H22 F2 N8 | SMILES: | Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CC(CC1)C(F)F | InChi: | InChI=1S/C17H22F2N8/c1-10-8-20-11(2)16-21-13(23-27(10)16)4-5-14-22-17(24-25(14)3)26-7-6-12(9-26)15(18)19/h8,12,15H,4-7,9H2,1-3H3 | 定義日: | 2022-02-01 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | (4S)-2-(2-{3-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine |
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| JCJ | 表記: | 3-[1-(3-bromophenyl)-1H-pyrazol-5-yl]-1-(pyridin-4-yl)pyridazin-4(1H)-one | 組成式: | C18 H12 Br N5 O | SMILES: | O=C1C=CN(N=C1c1ccnn1c1cc(Br)ccc1)c1ccncc1 | InChi: | InChI=1S/C18H12BrN5O/c19-13-2-1-3-15(12-13)24-16(6-10-21-24)18-17(25)7-11-23(22-18)14-4-8-20-9-5-14/h1-12H | 定義日: | 2022-02-01 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | 3-[1-(3-bromophenyl)-1H-pyrazol-5-yl]-1-(pyridin-4-yl)pyridazin-4(1H)-one |
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| JCP | 表記: | 6-cyclopropyl-N-[4-(methylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide | 組成式: | C20 H19 N7 O2 | SMILES: | O=C(Nc1cnccc1C(=O)NC)c1nc(ccc1Nc1cncnc1)C1CC1 | InChi: | InChI=1S/C20H19N7O2/c1-21-19(28)14-6-7-22-10-17(14)27-20(29)18-16(25-13-8-23-11-24-9-13)5-4-15(26-18)12-2-3-12/h4-12,25H,2-3H2,1H3,(H,21,28)(H,27,29) | 定義日: | 2022-02-01 | 最終更新日: | 2022-10-07 | 公開日: | 2022-10-12 | 識別子(ID): | 6-cyclopropyl-N-[4-(methylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide |
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