| V81 | 表記: | 5-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one | 組成式: | C24 H22 F3 N7 O | SMILES: | C(F)(F)(c1cc(cc3c1C(=O)N(C(C2CC2)C)C3)c4nc6n(cc4)nc(c6c5cn(C)nc5)N)F | InChi: | InChI=1S/C24H22F3N7O/c1-12(13-3-4-13)33-11-15-7-14(8-17(24(25,26)27)19(15)23(33)35)18-5-6-34-22(30-18)20(21(28)31-34)16-9-29-32(2)10-16/h5-10,12-13H,3-4,11H2,1-2H3,(H2,28,31)/t12-/m0/s1 | 定義日: | 2020-07-13 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | 5-[2-amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-[(1S)-1-cyclopropylethyl]-7-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one |
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| V87 | 表記: | N-(4-phenylbutyl)formamide | 組成式: | C11 H15 N O | SMILES: | C(NCCCCc1ccccc1)=O | InChi: | InChI=1S/C11H15NO/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,12,13) | 定義日: | 2020-07-14 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | N-(4-phenylbutyl)formamide |
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| VK7 | 表記: | trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid | 組成式: | C30 H26 F8 N2 O5 S | SMILES: | c2(c(C(C(F)(F)F)(C(F)(F)F)F)cc1CCC4C(c1c2)(S(c3ccc(cc3)F)(=O)=O)CCN4C(=O)C5CCC(CC5)C(=O)O)C#N | InChi: | InChI=1S/C30H26F8N2O5S/c31-20-6-8-21(9-7-20)46(44,45)27-11-12-40(25(41)16-1-3-17(4-2-16)26(42)43)24(27)10-5-18-13-23(19(15-39)14-22(18)27)28(32,29(33,34)35)30(36,37)38/h6-9,13-14,16-17,24H,1-5,10-12H2,(H,42,43)/t16-,17-,24-,27-/m1/s1 | 定義日: | 2020-08-19 | 最終更新日: | 2020-09-11 | 公開日: | 2020-09-16 | 識別子(ID): | trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid |
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| 106 | 表記: | 4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]benzene-1-sulfonamide | 組成式: | C14 H11 Br N4 O3 S | SMILES: | N1C(/C(c2cc(ccc12)Br)=NNc3ccc(cc3)S(=O)(=O)N)=O | InChi: | InChI=1S/C14H11BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7,18H,(H2,16,21,22)(H,17,19,20) | 定義日: | 2000-10-03 | 最終更新日: | 2020-09-09 | 識別子(ID): | 4-[(2Z)-2-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinyl]benzene-1-sulfonamide |
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| FWX | 表記: | 2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-4-carboxamide | 組成式: | C22 H29 N5 O2 | SMILES: | CCNc1nc2CCN(Cc2c(n1)C(N)=O)C(=O)CCc3ccc(cc3)C(C)C | InChi: | InChI=1S/C22H29N5O2/c1-4-24-22-25-18-11-12-27(13-17(18)20(26-22)21(23)29)19(28)10-7-15-5-8-16(9-6-15)14(2)3/h5-6,8-9,14H,4,7,10-13H2,1-3H3,(H2,23,29)(H,24,25,26) | 定義日: | 2020-06-29 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | 2-(ethylamino)-6-[3-(4-propan-2-ylphenyl)propanoyl]-7,8-dihydro-5~{H}-pyrido[4,3-d]pyrimidine-4-carboxamide |
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| GZ6 | 表記: | Guanidinium | 組成式: | C H6 N3 | SMILES: | C(N)(N)=[NH2+] | InChi: | InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)/p+1 | 定義日: | 2020-07-29 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | diaminomethaniminium |
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| OOH | 表記: | 3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione | 組成式: | C15 H14 O7 | SMILES: | CCCCC(=O)C1=C(O)C(=O)c2c(O)c(O)cc(O)c2C1=O | InChi: | InChI=1S/C15H14O7/c1-2-3-4-6(16)10-13(20)9-7(17)5-8(18)12(19)11(9)15(22)14(10)21/h5,17-19,21H,2-4H2,1H3 | 定義日: | 2020-03-25 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | 3,5,6,8-tetrakis(oxidanyl)-2-pentanoyl-naphthalene-1,4-dione |
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| OSW | 表記: | Metala-Carborane di-propyl-sulfonamide | 組成式: | C10 H16 B18 Co N2 O4 S2 | SMILES: | N[S](=O)(=O)CCC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CCC[S](N)(=O)=O | InChi: | InChI=1S/2C5H8B9NO2S.Co/c2*15-18(16,17)3-1-2-5-4-6-8-7(5)11(5)9(4,5)10(4,6)12(6,8)13(7,8,11)14(9,10,11)12 | 定義日: | 2020-04-02 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 |
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| OWK | 表記: | Metala-Carborane di-ethyl-sulfonamide | 組成式: | C8 H15 B18 Co N2 O4 S2 | SMILES: | C[C++]1(CC[S](N)(=O)=O)[B]23B4B5B6[B]247[B-]38[B]679B%10[B]189[Co]5%10%11%12B%13[C++]%14(C[B]%11%15%16B%17B%18[B][B-]%14%18B%19[B]%15%17[B]%12%13%16%19)CC[S](N)(=O)=O | InChi: | InChI=1S/2C4H8B9NO2S.Co/c1-4(2-3-17(14,15)16)9-6-12(9)8-5-7-10(4)11(9,12)13(7,8,10)12 | 定義日: | 2020-04-06 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 |
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| OY5 | 表記: | CA IX mimic | 組成式: | C8 H12 B18 Co N2 O4 S2 | SMILES: | N[S](=O)(=O)CC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CC[S](N)(=O)=O | InChi: | InChI=1S/2C4H6B9NO2S.Co/c2*14-17(15,16)2-1-4-3-5-7-6(4)10(4)8(3,4)9(3,5)11(5,7)12(6,7,10)13(8,9,10)11 | 定義日: | 2020-04-07 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 |
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| OY8 | 表記: | Metala-Carborane di-ethyl-sulfonamide | 組成式: | C8 H12 B18 Co N2 O4 S2 | SMILES: | N[S](=O)(=O)CC[C++]123[C+]45[B]678[B]149[B]6%10%11[B]7%12%13[B]58%14[B]%12%15%16[B]%10%13%17[B]29%11[B]3%15%17[Co]%14%16%18%19[B]%20%21%22[C+]%23%24[B]%20%25%26[B]%23%27%28[B]%25%29%30[B]%21%26%31[B]%29%32%33[B]%27%30%34[B]%18%32([B]%19%22%31%33)[C++]%24%28%34CC[S](N)(=O)=O | InChi: | InChI=1S/2C4H6B9NO2S.Co/c2*14-17(15,16)2-1-4-3-5-7-6(4)10(4)8(3,4)9(3,5)11(5,7)12(6,7,10)13(8,9,10)11 | 定義日: | 2020-04-07 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 |
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| LK8 | 表記: | (2~{S})-1-[2,4-bis(chloranyl)-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]carbonyl-~{N}-methyl-pyrrolidine-2-carboxamide | 組成式: | C25 H22 Cl2 F3 N3 O3 | SMILES: | CNC(=O)[CH]1CCCN1C(=O)c2ccc(Cl)c(COc3cccc4c(cc(C)nc34)C(F)(F)F)c2Cl | InChi: | InChI=1S/C25H22Cl2F3N3O3/c1-13-11-17(25(28,29)30)14-5-3-7-20(22(14)32-13)36-12-16-18(26)9-8-15(21(16)27)24(35)33-10-4-6-19(33)23(34)31-2/h3,5,7-9,11,19H,4,6,10,12H2,1-2H3,(H,31,34)/t19-/m0/s1 | 定義日: | 2019-08-21 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | (2~{S})-1-[2,4-bis(chloranyl)-3-[[2-methyl-4-(trifluoromethyl)quinolin-8-yl]oxymethyl]phenyl]carbonyl-~{N}-methyl-pyrrolidine-2-carboxamide |
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| LQ2 | 表記: | 4-aminocarbonylbenzoic acid | 組成式: | C8 H7 N O3 | SMILES: | NC(=O)c1ccc(cc1)C(O)=O | InChi: | InChI=1S/C8H7NO3/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H2,9,10)(H,11,12) | 定義日: | 2019-08-30 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | 4-aminocarbonylbenzoic acid |
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| LYE | 表記: | bromophenol blue | 組成式: | C19 H10 Br4 O5 S | SMILES: | Oc1c(Br)cc(cc1Br)C(=C2C=C(Br)C(=O)C(=C2)Br)c3ccccc3[S](O)(=O)=O | InChi: | InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)18(12)24)17(10-7-14(22)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28/h1-8,24H,(H,26,27,28) | 定義日: | 2019-09-27 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | 2-[[3,5-bis(bromanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene]-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]methyl]benzenesulfonic acid |
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| F00 | 表記: | (2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-undec-10-enoxy-oxane-2,3,5-triol | 組成式: | C17 H32 O6 | SMILES: | OC[CH]1O[CH](O)[CH](O)[CH](OCCCCCCCCCC=C)[CH]1O | InChi: | InChI=1S/C17H32O6/c1-2-3-4-5-6-7-8-9-10-11-22-16-14(19)13(12-18)23-17(21)15(16)20/h2,13-21H,1,3-12H2/t13-,14-,15-,16+,17+/m1/s1 | 定義日: | 2020-02-28 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | (2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-4-undec-10-enoxy-oxane-2,3,5-triol |
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| QTH | 表記: | 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine | 組成式: | C22 H23 N2 | SMILES: | C1CCN(C1)c2cc[n+](Cc3ccc(cc3)c4ccccc4)cc2 | InChi: | InChI=1S/C22H23N2/c1-2-6-20(7-3-1)21-10-8-19(9-11-21)18-23-16-12-22(13-17-23)24-14-4-5-15-24/h1-3,6-13,16-17H,4-5,14-15,18H2/q+1 | 定義日: | 2020-08-06 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridin-1-ium |
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| QTK | 表記: | 1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium | 組成式: | C16 H19 N2 | SMILES: | C1CCN(C1)c2cc[n+](Cc3ccccc3)cc2 | InChi: | InChI=1S/C16H19N2/c1-2-6-15(7-3-1)14-17-12-8-16(9-13-17)18-10-4-5-11-18/h1-3,6-9,12-13H,4-5,10-11,14H2/q+1 | 定義日: | 2020-08-07 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | 1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium |
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| OAX | 表記: | 4-chloranyl-N-[[cyclopropylmethyl(methanoyl)amino]methyl]benzamide | 組成式: | C13 H15 Cl N2 O2 | SMILES: | Clc1ccc(cc1)C(=O)NCN(CC2CC2)C=O | InChi: | InChI=1S/C13H15ClN2O2/c14-12-5-3-11(4-6-12)13(18)15-8-16(9-17)7-10-1-2-10/h3-6,9-10H,1-2,7-8H2,(H,15,18) | 定義日: | 2019-09-11 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | 4-chloranyl-~{N}-[[cyclopropylmethyl(methanoyl)amino]methyl]benzamide |
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| Q9D | 表記: | benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate | 組成式: | C18 H18 N2 O5 | SMILES: | c1c(cc(cc1)CC(C(C)=O)NC(=O)OCc2ccccc2)[N+](=O)[O-] | InChi: | InChI=1S/C18H18N2O5/c1-13(21)17(11-15-8-5-9-16(10-15)20(23)24)19-18(22)25-12-14-6-3-2-4-7-14/h2-10,17H,11-12H2,1H3,(H,19,22)/t17-/m0/s1 | 定義日: | 2019-10-07 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | benzyl [(2S)-1-(3-nitrophenyl)-3-oxobutan-2-yl]carbamate |
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| NKV | 表記: | N-(2-methylpropanoyl)adenosine | 組成式: | C14 H19 N5 O5 | SMILES: | C3(C(C(n2c1c(c(NC(C(C)C)=O)ncn1)nc2)OC3CO)O)O | InChi: | InChI=1S/C14H19N5O5/c1-6(2)13(23)18-11-8-12(16-4-15-11)19(5-17-8)14-10(22)9(21)7(3-20)24-14/h4-7,9-10,14,20-22H,3H2,1-2H3,(H,15,16,18,23)/t7-,9-,10-,14-/m1/s1 | 定義日: | 2019-05-17 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | N-(2-methylpropanoyl)adenosine |
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| 9RX | 表記: | 2-[3-[2-(1H-benzimidazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-1H-1,2,4-triazol-5-yl]benzoic acid | 組成式: | C18 H14 N6 O3 S | SMILES: | OC(=O)c1ccccc1c2[nH]nc(SCC(=O)Nc3[nH]c4ccccc4n3)n2 | InChi: | InChI=1S/C18H14N6O3S/c25-14(21-17-19-12-7-3-4-8-13(12)20-17)9-28-18-22-15(23-24-18)10-5-1-2-6-11(10)16(26)27/h1-8H,9H2,(H,26,27)(H,22,23,24)(H2,19,20,21,25) | 定義日: | 2018-07-05 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | 2-[3-[2-(1~{H}-benzimidazol-2-ylamino)-2-oxidanylidene-ethyl]sulfanyl-1~{H}-1,2,4-triazol-5-yl]benzoic acid |
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| MV5 | 表記: | (2~{R})-2-azanyl-3-[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]disulfanyl]propanamide | 組成式: | C6 H13 N3 O2 S2 | SMILES: | N[CH](CSSC[CH](N)C(N)=O)C=O | InChi: | InChI=1S/C6H13N3O2S2/c7-4(1-10)2-12-13-3-5(8)6(9)11/h1,4-5H,2-3,7-8H2,(H2,9,11)/t4-,5+/m1/s1 | 定義日: | 2019-10-24 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | (2~{R})-2-azanyl-3-[[(2~{R})-2-azanyl-3-oxidanylidene-propyl]disulfanyl]propanamide |
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| TZS | 表記: | N-{[1-(6,7-dimethoxy-5,8-dihydroquinazolin-4-yl)piperidin-4-yl]methyl}sulfuric diamide | 組成式: | C16 H25 N5 O4 S | SMILES: | c21c(ncnc1CC(OC)=C(C2)OC)N3CCC(CC3)CNS(=O)(N)=O | InChi: | InChI=1S/C16H25N5O4S/c1-24-14-7-12-13(8-15(14)25-2)18-10-19-16(12)21-5-3-11(4-6-21)9-20-26(17,22)23/h10-11,20H,3-9H2,1-2H3,(H2,17,22,23) | 定義日: | 2020-04-03 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | N-{[1-(6,7-dimethoxy-5,8-dihydroquinazolin-4-yl)piperidin-4-yl]methyl}sulfuric diamide |
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| U23 | 表記: | URIDINE-5'-MONOPHOSPHATE-2',3'-CYCLIC PHOSPHATE | 組成式: | C9 H12 N2 O11 P2 | SMILES: | N1(C(=O)NC(=O)C=C1)C3C2C(OP(O2)(=O)O)C(O3)COP(=O)(O)O | InChi: | InChI=1S/C9H12N2O11P2/c12-5-1-2-11(9(13)10-5)8-7-6(21-24(17,18)22-7)4(20-8)3-19-23(14,15)16/h1-2,4,6-8H,3H2,(H,17,18)(H,10,12,13)(H2,14,15,16)/t4-,6-,7-,8-/m1/s1 | 定義日: | 2020-07-31 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | [(2S,3aR,4R,6R,6aR)-6-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methyl dihydrogen phosphate |
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| UK1 | 表記: | 3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one | 組成式: | C47 H49 F2 N11 O5 | SMILES: | c1(cc(cc(c1F)C)n7c(c2c(CCN(C2C)C(c5cc3c(ccc(c3)N4CCOC(C4)(C)C)n5C(CCC)C6=NOC(N6)=O)=O)n7)N8C=CN(C8=O)c9c(c%10c(cc9)n(C)nc%10)F)C | InChi: | InChI=1S/C47H49F2N11O5/c1-8-9-37(42-51-45(62)65-53-42)59-34-11-10-30(55-18-19-64-47(5,6)25-55)22-29(34)23-38(59)44(61)56-15-14-33-39(28(56)4)43(60(52-33)31-20-26(2)40(48)27(3)21-31)58-17-16-57(46(58)63)36-13-12-35-32(41(36)49)24-50-54(35)7/h10-13,16-17,20-24,28,37H,8-9,14-15,18-19,25H2,1-7H3,(H,51,53,62)/t28-,37-/m0/s1 | 定義日: | 2020-05-19 | 最終更新日: | 2020-09-04 | 公開日: | 2020-09-09 | 識別子(ID): | 3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one |
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