| WO0 | 表記: | [(2S,3S,4aR,8aR)-2-hydroxy-3,5,5,8,8-pentamethyldecahydronaphthalen-2-yl]acetic acid | 組成式: | C17 H30 O3 | SMILES: | O=C(O)CC1(O)CC2C(CC1C)C(C)(C)CCC2(C)C | InChi: | InChI=1S/C17H30O3/c1-11-8-12-13(9-17(11,20)10-14(18)19)16(4,5)7-6-15(12,2)3/h11-13,20H,6-10H2,1-5H3,(H,18,19)/t11-,12+,13+,17-/m0/s1 | 定義日: | 2023-05-15 | 最終更新日: | 2024-01-31 | 公開日: | 2023-06-14 | 識別子(ID): | [(2S,3S,4aR,8aR)-2-hydroxy-3,5,5,8,8-pentamethyldecahydronaphthalen-2-yl]acetic acid |
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| YCB | 表記: | ~{N}2-[3-(dimethylamino)propyl]-6-phenyl-~{N}4-(piperidin-4-ylmethyl)quinazoline-2,4-diamine | 組成式: | C25 H34 N6 | SMILES: | CN(C)CCCNc1nc(NCC2CCNCC2)c3cc(ccc3n1)c4ccccc4 | InChi: | InChI=1S/C25H34N6/c1-31(2)16-6-13-27-25-29-23-10-9-21(20-7-4-3-5-8-20)17-22(23)24(30-25)28-18-19-11-14-26-15-12-19/h3-5,7-10,17,19,26H,6,11-16,18H2,1-2H3,(H2,27,28,29,30) | 定義日: | 2023-06-13 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | ~{N}2-[3-(dimethylamino)propyl]-6-phenyl-~{N}4-(piperidin-4-ylmethyl)quinazoline-2,4-diamine |
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| UP9 | 表記: | (2S)-6-fluoro-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-2-(4-methylpiperazine-1-carbonyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide | 組成式: | C28 H38 F N7 O3 | SMILES: | O=C(N1CCN(C)CC1)C1Cc2[NH]c3c(cc(F)c(N4CCCC(C4)N4CCN(C)C4=O)c3c2CC1)C(N)=O | InChi: | InChI=1S/C28H38FN7O3/c1-32-8-11-34(12-9-32)27(38)17-5-6-19-22(14-17)31-24-20(26(30)37)15-21(29)25(23(19)24)35-7-3-4-18(16-35)36-13-10-33(2)28(36)39/h15,17-18,31H,3-14,16H2,1-2H3,(H2,30,37)/t17-,18-/m0/s1 | 定義日: | 2023-09-06 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | (2S)-6-fluoro-5-[(3S)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-2-(4-methylpiperazine-1-carbonyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide |
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| UPI | 表記: | 3-[(1Z,9Z)-3,8,13,18-tetrakis(2-hydroxy-2-oxoethyl)-7,12,17-tris(3-hydroxy-3-oxopropyl)-21,23-dihydroporphyrin-2-yl]propanoic acid | 組成式: | C40 H38 N4 O16 | SMILES: | OC(=O)CCc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(CC(O)=O)c5CCC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c1CC(O)=O | InChi: | InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- | 別名: | uroporphyrin I | 定義日: | 2023-02-01 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | 3-[(1~{Z},9~{Z})-3,8,13,18-tetrakis(2-hydroxy-2-oxoethyl)-7,12,17-tris(3-hydroxy-3-oxopropyl)-21,23-dihydroporphyrin-2-yl]propanoic acid |
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| UQX | 表記: | (3R)-2-[N-(1H-indazole-5-carbonyl)-3-methyl-D-phenylalanyl]-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide | 組成式: | C31 H30 N6 O3 | SMILES: | CNC(=O)C1Cc2c3ccccc3[NH]c2CN1C(=O)C(Cc1cccc(C)c1)NC(=O)c1cc2cn[NH]c2cc1 | InChi: | InChI=1S/C31H30N6O3/c1-18-6-5-7-19(12-18)13-26(35-29(38)20-10-11-24-21(14-20)16-33-36-24)31(40)37-17-27-23(15-28(37)30(39)32-2)22-8-3-4-9-25(22)34-27/h3-12,14,16,26,28,34H,13,15,17H2,1-2H3,(H,32,39)(H,33,36)(H,35,38)/t26-,28-/m1/s1 | 定義日: | 2023-09-06 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | (3R)-2-[N-(1H-indazole-5-carbonyl)-3-methyl-D-phenylalanyl]-N-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide |
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| T60 | 表記: | ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate | 組成式: | C20 H20 N4 O3 | SMILES: | CCOC(=O)c1ccc(NC(=O)NCc2ccc(cc2)n3cccn3)cc1 | InChi: | InChI=1S/C20H20N4O3/c1-2-27-19(25)16-6-8-17(9-7-16)23-20(26)21-14-15-4-10-18(11-5-15)24-13-3-12-22-24/h3-13H,2,14H2,1H3,(H2,21,23,26) | 別名: | ethyl 4-(3-(4-(1H-pyrazol-1-yl)benzyl)ureido)benzoate | 定義日: | 2022-12-21 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | ethyl 4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]benzoate |
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| ZLI | 表記: | ~{N}-[(4-methylphenyl)methyl]-2-thiophen-2-yl-ethanamide | 組成式: | C14 H15 N O S | SMILES: | Cc1ccc(CNC(=O)Cc2sccc2)cc1 | InChi: | InChI=1S/C14H15NOS/c1-11-4-6-12(7-5-11)10-15-14(16)9-13-3-2-8-17-13/h2-8H,9-10H2,1H3,(H,15,16) | 定義日: | 2023-06-28 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | ~{N}-[(4-methylphenyl)methyl]-2-thiophen-2-yl-ethanamide |
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| YXJ | 表記: | 5-(piperidin-1-yl)-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide | 組成式: | C21 H28 N6 O | SMILES: | NC(=O)c1ncc(nc1Nc1ccc(cc1)C1CCNCC1)N1CCCCC1 | InChi: | InChI=1S/C21H28N6O/c22-20(28)19-21(26-18(14-24-19)27-12-2-1-3-13-27)25-17-6-4-15(5-7-17)16-8-10-23-11-9-16/h4-7,14,16,23H,1-3,8-13H2,(H2,22,28)(H,25,26) | 定義日: | 2023-03-03 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | 5-(piperidin-1-yl)-3-[4-(piperidin-4-yl)anilino]pyrazine-2-carboxamide |
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| ZLO | 表記: | ~{N}-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)ethanamide | 組成式: | C5 H7 N3 O S2 | SMILES: | CSc1nsc(NC(C)=O)n1 | InChi: | InChI=1S/C5H7N3OS2/c1-3(9)6-4-7-5(10-2)8-11-4/h1-2H3,(H,6,7,8,9) | 定義日: | 2023-06-28 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | ~{N}-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)ethanamide |
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| ZLT | 表記: | ~{N}-morpholin-4-ylcarbothioylfuran-2-carboxamide | 組成式: | C10 H12 N2 O3 S | SMILES: | O=C(NC(=S)N1CCOCC1)c2occc2 | InChi: | InChI=1S/C10H12N2O3S/c13-9(8-2-1-5-15-8)11-10(16)12-3-6-14-7-4-12/h1-2,5H,3-4,6-7H2,(H,11,13,16) | 定義日: | 2023-06-28 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | ~{N}-morpholin-4-ylcarbothioylfuran-2-carboxamide |
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| ZLX | 表記: | methyl (2~{S},4~{S})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate | 組成式: | C11 H13 N O5 | SMILES: | COC(=O)[CH]1C[CH](O)CN1C(=O)c2occc2 | InChi: | InChI=1S/C11H13NO5/c1-16-11(15)8-5-7(13)6-12(8)10(14)9-3-2-4-17-9/h2-4,7-8,13H,5-6H2,1H3/t7-,8-/m0/s1 | 定義日: | 2023-06-28 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | methyl (2~{S},4~{S})-1-(furan-2-ylcarbonyl)-4-oxidanyl-pyrrolidine-2-carboxylate |
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| ZM8 | 表記: | 1-[4-(cyclopropylamino)piperidin-1-yl]ethanone | 組成式: | C10 H18 N2 O | SMILES: | CC(=O)N1CCC(CC1)NC2CC2 | InChi: | InChI=1S/C10H18N2O/c1-8(13)12-6-4-10(5-7-12)11-9-2-3-9/h9-11H,2-7H2,1H3 | 定義日: | 2023-06-28 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | 1-[4-(cyclopropylamino)piperidin-1-yl]ethanone |
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| ZMC | 表記: | ~{N}-(1,3-benzodioxol-5-ylmethyl)-1-pyridin-4-yl-methanamine | 組成式: | C14 H14 N2 O2 | SMILES: | C1Oc2ccc(CNCc3ccncc3)cc2O1 | InChi: | InChI=1S/C14H14N2O2/c1-2-13-14(18-10-17-13)7-12(1)9-16-8-11-3-5-15-6-4-11/h1-7,16H,8-10H2 | 定義日: | 2023-06-28 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | ~{N}-(1,3-benzodioxol-5-ylmethyl)-1-pyridin-4-yl-methanamine |
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| ZMI | 表記: | ~{N}'-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carbohydrazide | 組成式: | C11 H10 F N3 O2 | SMILES: | Cc1onc(c1)C(=O)NNc2ccccc2F | InChi: | InChI=1S/C11H10FN3O2/c1-7-6-10(15-17-7)11(16)14-13-9-5-3-2-4-8(9)12/h2-6,13H,1H3,(H,14,16) | 定義日: | 2023-06-28 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | ~{N}'-(2-fluorophenyl)-5-methyl-1,2-oxazole-3-carbohydrazide |
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| U1L | 表記: | 4-[[(2~{S})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-~{N}-prop-2-enyl-quinazoline-2-carboxamide | 組成式: | C15 H17 N5 O3 | SMILES: | C[CH](Nc1nc(nc2ccccc12)C(=O)NCC=C)C(=O)NO | InChi: | InChI=1S/C15H17N5O3/c1-3-8-16-15(22)13-18-11-7-5-4-6-10(11)12(19-13)17-9(2)14(21)20-23/h3-7,9,23H,1,8H2,2H3,(H,16,22)(H,20,21)(H,17,18,19)/t9-/m0/s1 | 定義日: | 2023-01-19 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | 4-[[(2~{S})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-~{N}-prop-2-enyl-quinazoline-2-carboxamide |
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| ZMT | 表記: | ~{N}-(1-propyl-1,2,3,4-tetrazol-5-yl)thiophene-2-carboxamide | 組成式: | C9 H11 N5 O S | SMILES: | CCCn1nnnc1NC(=O)c2sccc2 | InChi: | InChI=1S/C9H11N5OS/c1-2-5-14-9(11-12-13-14)10-8(15)7-4-3-6-16-7/h3-4,6H,2,5H2,1H3,(H,10,11,13,15) | 定義日: | 2023-06-28 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | ~{N}-(1-propyl-1,2,3,4-tetrazol-5-yl)thiophene-2-carboxamide |
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| U2C | 表記: | (2~{R})-3-[6-chloranyl-2-(furan-2-ylmethylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide | 組成式: | C17 H17 Cl N4 O3 | SMILES: | C[CH](Cc1nc(NCc2occc2)nc3ccc(Cl)cc13)C(=O)NO | InChi: | InChI=1S/C17H17ClN4O3/c1-10(16(23)22-24)7-15-13-8-11(18)4-5-14(13)20-17(21-15)19-9-12-3-2-6-25-12/h2-6,8,10,24H,7,9H2,1H3,(H,22,23)(H,19,20,21)/t10-/m1/s1 | 定義日: | 2023-01-19 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | (2~{R})-3-[6-chloranyl-2-(furan-2-ylmethylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide |
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| U2O | 表記: | (2~{R})-3-[6-chloranyl-2-(prop-2-enylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide | 組成式: | C15 H17 Cl N4 O2 | SMILES: | C[CH](Cc1nc(NCC=C)nc2ccc(Cl)cc12)C(=O)NO | InChi: | InChI=1S/C15H17ClN4O2/c1-3-6-17-15-18-12-5-4-10(16)8-11(12)13(19-15)7-9(2)14(21)20-22/h3-5,8-9,22H,1,6-7H2,2H3,(H,20,21)(H,17,18,19)/t9-/m1/s1 | 定義日: | 2023-01-20 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | (2~{R})-3-[6-chloranyl-2-(prop-2-enylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide |
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| ZP8 | 表記: | 1-(2-cyanoethanoyl)piperidine-4-carboxamide | 組成式: | C9 H13 N3 O2 | SMILES: | NC(=O)C1CCN(CC1)C(=O)CC#N | InChi: | InChI=1S/C9H13N3O2/c10-4-1-8(13)12-5-2-7(3-6-12)9(11)14/h7H,1-3,5-6H2,(H2,11,14) | 定義日: | 2023-06-29 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | 1-(2-cyanoethanoyl)piperidine-4-carboxamide |
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| ZPI | 表記: | 6,7,8,9-tetrahydro-5~{H}-carbazole-1-carbonitrile | 組成式: | C13 H12 N2 | SMILES: | N#Cc1cccc2c3CCCCc3[nH]c12 | InChi: | InChI=1S/C13H12N2/c14-8-9-4-3-6-11-10-5-1-2-7-12(10)15-13(9)11/h3-4,6,15H,1-2,5,7H2 | 定義日: | 2023-06-29 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | 6,7,8,9-tetrahydro-5~{H}-carbazole-1-carbonitrile |
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| ZPU | 表記: | 4-propan-2-yl-~{N}-pyridin-2-yl-benzamide | 組成式: | C15 H16 N2 O | SMILES: | CC(C)c1ccc(cc1)C(=O)Nc2ccccn2 | InChi: | InChI=1S/C15H16N2O/c1-11(2)12-6-8-13(9-7-12)15(18)17-14-5-3-4-10-16-14/h3-11H,1-2H3,(H,16,17,18) | 定義日: | 2023-06-29 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | 4-propan-2-yl-~{N}-pyridin-2-yl-benzamide |
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| UJX | 表記: | ethyl 2-acetamido-7-hydroxy-4-(pyridin-3-yl)-4H-chromene-3-carboxylate | 組成式: | C19 H18 N2 O5 | SMILES: | CCOC(=O)C1=C(NC(C)=O)Oc2cc(O)ccc2[CH]1c3cccnc3 | InChi: | InChI=1S/C19H18N2O5/c1-3-25-19(24)17-16(12-5-4-8-20-10-12)14-7-6-13(23)9-15(14)26-18(17)21-11(2)22/h4-10,16,23H,3H2,1-2H3,(H,21,22)/t16-/m0/s1 | 別名: | ethyl (4S)-2-acetamido-7-oxidanyl-4-pyridin-3-yl-4H-chromene-3-carboxylate | 定義日: | 2023-02-06 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | ethyl (4~{S})-2-acetamido-7-oxidanyl-4-pyridin-3-yl-4~{H}-chromene-3-carboxylate |
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| UKG | 表記: | 4-bromanyl-5-chloranyl-~{N}-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]thiophene-2-sulfonamide | 組成式: | C11 H7 Br Cl N5 O2 S2 | SMILES: | Clc1sc(cc1Br)[S](=O)(=O)Nc2cccc(c2)c3[nH]nnn3 | InChi: | InChI=1S/C11H7BrClN5O2S2/c12-8-5-9(21-10(8)13)22(19,20)16-7-3-1-2-6(4-7)11-14-17-18-15-11/h1-5,16H,(H,14,15,17,18) | 定義日: | 2023-02-06 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | 4-bromanyl-5-chloranyl-~{N}-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]thiophene-2-sulfonamide |
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| YQN | 表記: | ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2,6-bis(oxidanylidene)-5~{H}-pyrimidine-5-carboxamide | 組成式: | C28 H33 N5 O4 | SMILES: | CC(C)(C)c1ccc(cc1)N([CH](C(=O)NC2CCCCC2)c3cccnc3)C(=O)[CH]4C=NC(=O)NC4=O | InChi: | InChI=1S/C28H33N5O4/c1-28(2,3)19-11-13-21(14-12-19)33(26(36)22-17-30-27(37)32-24(22)34)23(18-8-7-15-29-16-18)25(35)31-20-9-5-4-6-10-20/h7-8,11-17,20,22-23H,4-6,9-10H2,1-3H3,(H,31,35)(H,32,34,37)/t22-,23-/m0/s1 | 定義日: | 2023-06-20 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | ~{N}-(4-~{tert}-butylphenyl)-~{N}-[(1~{S})-2-(cyclohexylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2,6-bis(oxidanylidene)-5~{H}-pyrimidine-5-carboxamide |
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| O4U | 表記: | ~{N}-methyl-1-[4-[[[1-methyl-5-(phenylmethyl)pyrazol-3-yl]carbonylamino]methyl]phenyl]benzimidazole-5-carboxamide | 組成式: | C28 H26 N6 O2 | SMILES: | CNC(=O)c1ccc2n(cnc2c1)c3ccc(CNC(=O)c4cc(Cc5ccccc5)n(C)n4)cc3 | InChi: | InChI=1S/C28H26N6O2/c1-29-27(35)21-10-13-26-24(15-21)31-18-34(26)22-11-8-20(9-12-22)17-30-28(36)25-16-23(33(2)32-25)14-19-6-4-3-5-7-19/h3-13,15-16,18H,14,17H2,1-2H3,(H,29,35)(H,30,36) | 定義日: | 2023-01-23 | 最終更新日: | 2024-01-26 | 公開日: | 2024-01-31 | 識別子(ID): | ~{N}-methyl-1-[4-[[[1-methyl-5-(phenylmethyl)pyrazol-3-yl]carbonylamino]methyl]phenyl]benzimidazole-5-carboxamide |
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