| NTL | 表記: | N-[(2S,3R)-2-{[(1R,2S,3S,4R,6S)-6-amino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-lyxopyranosyl]oxy}-4-(ethylamino)
-2-hydroxycyclohexyl]oxy}-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide | 組成式: | C23 H43 N5 O8 | SMILES: | CCNC1C(C(C(C(C1)N)OC2C(CC=C(CN)O2)NC(C)=O)O)OC3OCC(C)(C(C3O)NC)O | InChi: | InChI=1S/C23H43N5O8/c1-5-27-15-8-13(25)18(35-21-14(28-11(2)29)7-6-12(9-24)34-21)16(30)19(15)36-22-17(31)20(26-4)23(3,32)10-33-22/h6,13-22,26-27,30-32H,5,7-10,24-25H2,1-4H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20-,21+,22+,23-/m0/s1 | 別名: | acetylated-netilmicin | 定義日: | 2020-02-07 | 最終更新日: | 2021-05-28 | 公開日: | 2021-06-02 | 識別子(ID): | N-[(2S,3R)-2-{[(1R,2S,3S,4R,6S)-6-amino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-lyxopyranosyl]oxy}-4-(ethylamino)-2-hydroxycyclohexyl]oxy}-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide |
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| H9S | 表記: | (2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide | 組成式: | C32 H47 N5 O4 S | SMILES: | C(C)(C)c1ccc2c(c1)sc(n2)CC(C(=O)NC(CNC(=O)[C@H]=CCN3CCOCC3)C4CCCCC4)NC(CC)=O | InChi: | InChI=1S/C32H47N5O4S/c1-4-29(38)34-26(20-31-35-25-13-12-24(22(2)3)19-28(25)42-31)32(40)36-27(23-9-6-5-7-10-23)21-33-30(39)11-8-14-37-15-17-41-18-16-37/h8,11-13,19,22-23,26-27H,4-7,9-10,14-18,20-21H2,1-3H3,(H,33,39)(H,34,38)(H,36,40)/b11-8+/t26-,27+/m0/s1 | 定義日: | 2018-06-18 | 最終更新日: | 2021-05-28 | 公開日: | 2021-06-02 | 識別子(ID): | (2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide |
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| IJE | 表記: | {2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl}phosphonic acid | 組成式: | C17 H24 N3 O5 P | SMILES: | OP(O)(CCC1CCN(CC1)c3c2cc(c(cc2ncn3)OC)OC)=O | InChi: | InChI=1S/C17H24N3O5P/c1-24-15-9-13-14(10-16(15)25-2)18-11-19-17(13)20-6-3-12(4-7-20)5-8-26(21,22)23/h9-12H,3-8H2,1-2H3,(H2,21,22,23) | 定義日: | 2020-06-29 | 最終更新日: | 2021-05-28 | 公開日: | 2021-06-02 | 識別子(ID): | {2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl}phosphonic acid |
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| UY1 | 表記: | 2'-O-methylpseudouridine-5'-monophosphate | 組成式: | C10 H15 N2 O9 P | SMILES: | C1(C(OC)C(O)C(O1)COP(=O)(O)O)C2C(=O)NC(N=C2)=O | InChi: | InChI=1S/C10H15N2O9P/c1-19-8-6(13)5(3-20-22(16,17)18)21-7(8)4-2-11-10(15)12-9(4)14/h2,5-8,13H,3H2,1H3,(H2,16,17,18)(H2,11,12,14,15)/t5-,6-,7+,8-/m1/s1 | 定義日: | 2020-06-04 | 最終更新日: | 2021-05-27 | 公開日: | 2020-10-07 | 識別子(ID): | (1S)-1,4-anhydro-1-[(5S)-2,6-dioxo-1,2,5,6-tetrahydropyrimidin-5-yl]-2-O-methyl-5-O-phosphono-D-ribitol |
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| 3PE | 表記: | 1,2-Distearoyl-sn-glycerophosphoethanolamine | 組成式: | C41 H82 N O8 P | SMILES: | NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC | InChi: | InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m1/s1 | 別名: | 3-SN-PHOSPHATIDYLETHANOLAMINE | 定義日: | 2003-07-09 | 最終更新日: | 2021-05-26 | 識別子(ID): | (2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(octadecanoyloxy)propyl octadecanoate |
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| ZXX | 表記: | methyl (3~{S})-1-[(2~{S})-2-[[(2~{S})-2-acetamido-3-methyl-butanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]-1,2-diazinane-3-carboxylate | 組成式: | C22 H32 N4 O6 | SMILES: | O=C(N1CCCC(N1)C(=O)OC)C(Cc1cccc(O)c1)NC(=O)C(NC(C)=O)C(C)C | InChi: | InChI=1S/C22H32N4O6/c1-13(2)19(23-14(3)27)20(29)24-18(12-15-7-5-8-16(28)11-15)21(30)26-10-6-9-17(25-26)22(31)32-4/h5,7-8,11,13,17-19,25,28H,6,9-10,12H2,1-4H3,(H,23,27)(H,24,29)/t17-,18-,19-/m0/s1 | 定義日: | 2020-05-22 | 最終更新日: | 2021-05-21 | 公開日: | 2020-06-24 | 識別子(ID): | methyl (3S)-1-(N-acetyl-L-valyl-3-hydroxy-L-phenylalanyl)-1,2-diazinane-3-carboxylate |
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| RKH | 表記: | 4-(2-methyl-1-benzofuran-5-yl)pyridine-2,6-diamine | 組成式: | C14 H13 N3 O | SMILES: | Cc1oc2ccc(cc2c1)c3cc(N)nc(N)c3 | InChi: | InChI=1S/C14H13N3O/c1-8-4-11-5-9(2-3-12(11)18-8)10-6-13(15)17-14(16)7-10/h2-7H,1H3,(H4,15,16,17) | 定義日: | 2020-10-01 | 最終更新日: | 2021-05-21 | 公開日: | 2021-05-26 | 識別子(ID): | 4-(2-methyl-1-benzofuran-5-yl)pyridine-2,6-diamine |
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| RKK | 表記: | 4-(2,3-dibutylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine | 組成式: | C19 H26 N6 | SMILES: | CCCCn1c(CCCC)nc2ccc(nc12)c3cc(N)nc(N)c3 | InChi: | InChI=1S/C19H26N6/c1-3-5-7-18-22-15-9-8-14(13-11-16(20)24-17(21)12-13)23-19(15)25(18)10-6-4-2/h8-9,11-12H,3-7,10H2,1-2H3,(H4,20,21,24) | 別名: | 4-{2,3-dibutyl-3H-imidazo[4,5-b]pyridin-5-yl}pyridine-2,6-diamine | 定義日: | 2020-10-01 | 最終更新日: | 2021-05-21 | 公開日: | 2021-05-26 | 識別子(ID): | 4-(2,3-dibutylimidazo[4,5-b]pyridin-5-yl)pyridine-2,6-diamine |
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| RKQ | 表記: | 4-[2-methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine | 組成式: | C20 H20 N6 O | SMILES: | Cc1nc2ccc(nc2n1CCOc3ccccc3)c4cc(N)nc(N)c4 | InChi: | InChI=1S/C20H20N6O/c1-13-23-17-8-7-16(14-11-18(21)25-19(22)12-14)24-20(17)26(13)9-10-27-15-5-3-2-4-6-15/h2-8,11-12H,9-10H2,1H3,(H4,21,22,25) | 定義日: | 2020-10-01 | 最終更新日: | 2021-05-21 | 公開日: | 2021-05-26 | 識別子(ID): | 4-[2-methyl-3-(2-phenoxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine |
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| RKW | 表記: | ~{N}-[6-azanyl-4-(1-benzofuran-5-yl)pyridin-2-yl]-2-(methylamino)ethanamide | 組成式: | C16 H16 N4 O2 | SMILES: | CNCC(=O)Nc1cc(cc(N)n1)c2ccc3occc3c2 | InChi: | InChI=1S/C16H16N4O2/c1-18-9-16(21)20-15-8-12(7-14(17)19-15)10-2-3-13-11(6-10)4-5-22-13/h2-8,18H,9H2,1H3,(H3,17,19,20,21) | 定義日: | 2020-10-01 | 最終更新日: | 2021-05-21 | 公開日: | 2021-05-26 | 識別子(ID): | ~{N}-[6-azanyl-4-(1-benzofuran-5-yl)pyridin-2-yl]-2-(methylamino)ethanamide |
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| RKZ | 表記: | 4-[2-methyl-3-[(2~{R})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine | 組成式: | C21 H22 N6 O | SMILES: | C[CH](Cn1c(C)nc2ccc(nc12)c3cc(N)nc(N)c3)Oc4ccccc4 | InChi: | InChI=1S/C21H22N6O/c1-13(28-16-6-4-3-5-7-16)12-27-14(2)24-18-9-8-17(25-21(18)27)15-10-19(22)26-20(23)11-15/h3-11,13H,12H2,1-2H3,(H4,22,23,26)/t13-/m1/s1 | 定義日: | 2020-10-01 | 最終更新日: | 2021-05-21 | 公開日: | 2021-05-26 | 識別子(ID): | 4-[2-methyl-3-[(2~{R})-2-phenoxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine |
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| YEY | 表記: | 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole | 組成式: | C12 H11 N O2 | SMILES: | c1c(ccc2c1OCCO2)c3cccn3 | InChi: | InChI=1S/C12H11NO2/c1-2-10(13-5-1)9-3-4-11-12(8-9)15-7-6-14-11/h1-5,8,13H,6-7H2 | 定義日: | 2021-02-24 | 最終更新日: | 2021-05-21 | 公開日: | 2021-05-26 | 識別子(ID): | 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole |
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| N55 | 表記: | 2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol | 組成式: | C18 H15 Cl N2 O | SMILES: | Oc1ccc(cc1Cl)c2ccc(cc2)[CH](C=C)n3ccnc3 | InChi: | InChI=1S/C18H15ClN2O/c1-2-17(21-10-9-20-12-21)14-5-3-13(4-6-14)15-7-8-18(22)16(19)11-15/h2-12,17,22H,1H2/t17-/m1/s1 | 定義日: | 2019-11-12 | 最終更新日: | 2021-05-21 | 公開日: | 2021-05-26 | 識別子(ID): | 2-chloranyl-4-[4-[(1~{R})-1-imidazol-1-ylprop-2-enyl]phenyl]phenol |
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| N5W | 表記: | 1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole | 組成式: | C17 H13 F3 N2 | SMILES: | FC(F)(F)c1ccc(cc1)c2ccc(Cn3ccnc3)cc2 | InChi: | InChI=1S/C17H13F3N2/c18-17(19,20)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-22-10-9-21-12-22/h1-10,12H,11H2 | 定義日: | 2019-11-12 | 最終更新日: | 2021-05-21 | 公開日: | 2021-05-26 | 識別子(ID): | 1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole |
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| N5Z | 表記: | 1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole | 組成式: | C18 H15 F N2 | SMILES: | Fc1ccc(cc1)c2ccc(C=CCn3ccnc3)cc2 | InChi: | InChI=1S/C18H15FN2/c19-18-9-7-17(8-10-18)16-5-3-15(4-6-16)2-1-12-21-13-11-20-14-21/h1-11,13-14H,12H2/b2-1+ | 定義日: | 2019-11-12 | 最終更新日: | 2021-05-21 | 公開日: | 2021-05-26 | 識別子(ID): | 1-[(~{E})-3-[4-(4-fluorophenyl)phenyl]prop-2-enyl]imidazole |
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| VQP | 表記: | N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea | 組成式: | C23 H27 F2 N5 O2 | SMILES: | c1(cc(c(cc1NC(NCCC(C)(C)C)=O)Nc3ccc2c(C(N(C)C=N2)=O)c3F)C)F | InChi: | InChI=1S/C23H27F2N5O2/c1-13-10-14(24)18(29-22(32)26-9-8-23(2,3)4)11-17(13)28-16-7-6-15-19(20(16)25)21(31)30(5)12-27-15/h6-7,10-12,28H,8-9H2,1-5H3,(H2,26,29,32) | 定義日: | 2020-09-08 | 最終更新日: | 2021-05-21 | 公開日: | 2021-05-26 | 識別子(ID): | N-(3,3-dimethylbutyl)-N'-{2-fluoro-5-[(5-fluoro-3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-methylphenyl}urea |
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| RNZ | 表記: | 2,2-dimethylpropyl-[(2~{R},3~{S})-3-(2,2-diphenylethanoylamino)-2-oxidanyl-4-phenyl-butyl]azanium | 組成式: | C29 H37 N2 O2 | SMILES: | CC(C)(C)C[NH2+]C[CH](O)[CH](Cc1ccccc1)NC(=O)C(c2ccccc2)c3ccccc3 | InChi: | InChI=1S/C29H36N2O2/c1-29(2,3)21-30-20-26(32)25(19-22-13-7-4-8-14-22)31-28(33)27(23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,25-27,30,32H,19-21H2,1-3H3,(H,31,33)/p+1/t25-,26+/m0/s1 | 定義日: | 2020-10-14 | 最終更新日: | 2021-05-21 | 公開日: | 2021-05-26 | 識別子(ID): | 2,2-dimethylpropyl-[(2~{R},3~{S})-3-(2,2-diphenylethanoylamino)-2-oxidanyl-4-phenyl-butyl]azanium |
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| YX4 | 表記: | 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol | 組成式: | C29 H30 F2 N6 O2 | SMILES: | CC(C)(O)c1ccc2c(n(c3cc(cnc32)c2c(C)nnn2C)C(C2CCOCC2)c2ncccc2F)c1F | InChi: | InChI=1S/C29H30F2N6O2/c1-16-26(36(4)35-34-16)18-14-22-24(33-15-18)19-7-8-20(29(2,3)38)23(31)28(19)37(22)27(17-9-12-39-13-10-17)25-21(30)6-5-11-32-25/h5-8,11,14-15,17,27,38H,9-10,12-13H2,1-4H3/t27-/m0/s1 | 定義日: | 2021-04-02 | 最終更新日: | 2021-05-21 | 公開日: | 2021-05-26 | 識別子(ID): | 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-6-fluoro-5-[(S)-(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol |
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| VDW | 表記: | [(2~{S})-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium | 組成式: | C10 H18 N3 O6 S | SMILES: | [NH3+][CH](CCC(=O)N[CH](CS)C(=O)NCC(O)=O)C(O)=O | InChi: | InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/p+1/t5-,6-/m0/s1 | 定義日: | 2021-05-07 | 最終更新日: | 2021-05-21 | 公開日: | 2021-05-26 | 識別子(ID): | [(2~{S})-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium |
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| SY5 | 表記: | 2-[[[(3~{R},5~{R})-3-azanyl-6-(3-azanylpropylamino)-5-oxidanyl-hexanoyl]amino]-methyl-amino]ethanoic acid | 組成式: | C12 H27 N5 O4 | SMILES: | CN(CC(O)=O)NC(=O)C[CH](N)C[CH](O)CNCCCN | InChi: | InChI=1S/C12H27N5O4/c1-17(8-12(20)21)16-11(19)6-9(14)5-10(18)7-15-4-2-3-13/h9-10,15,18H,2-8,13-14H2,1H3,(H,16,19)(H,20,21)/t9-,10-/m1/s1 | 別名: | N6-(3-aminopropyl)-negamycin | 定義日: | 2020-12-03 | 最終更新日: | 2021-05-21 | 公開日: | 2021-05-26 | 識別子(ID): | 2-[[[(3~{R},5~{R})-3-azanyl-6-(3-azanylpropylamino)-5-oxidanyl-hexanoyl]amino]-methyl-amino]ethanoic acid |
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| ULD | 表記: | cis-3-({(1S)-7-[dihydroxy(trifluoromethyl)-lambda~4~-sulfanyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)cyclobutane-1-carbonitrile | 組成式: | C15 H12 F5 N O4 S | SMILES: | N#CC1CC(C1)Oc2ccc(c3c2CC(F)(F)C3O)S(=O)(=O)C(F)(F)F | InChi: | InChI=1S/C15H12F5NO4S/c16-14(17)5-9-10(25-8-3-7(4-8)6-21)1-2-11(12(9)13(14)22)26(23,24)15(18,19)20/h1-2,7-8,13,22H,3-5H2/t7-,8+,13-/m0/s1 | 定義日: | 2020-05-21 | 最終更新日: | 2021-05-21 | 公開日: | 2021-05-26 | 識別子(ID): | cis-3-({(1S)-2,2-difluoro-1-hydroxy-7-[(trifluoromethyl)sulfonyl]-2,3-dihydro-1H-inden-4-yl}oxy)cyclobutane-1-carbonitrile |
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| ULG | 表記: | (1R)-4-(3,5-difluorophenoxy)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol | 組成式: | C16 H11 F5 O2 | SMILES: | FC(F)(F)c1ccc(c2c1C(O)CC2)Oc3cc(F)cc(c3)F | InChi: | InChI=1S/C16H11F5O2/c17-8-5-9(18)7-10(6-8)23-14-4-2-12(16(19,20)21)15-11(14)1-3-13(15)22/h2,4-7,13,22H,1,3H2/t13-/m1/s1 | 定義日: | 2020-05-21 | 最終更新日: | 2021-05-21 | 公開日: | 2021-05-26 | 識別子(ID): | (1R)-4-(3,5-difluorophenoxy)-7-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol |
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| ULS | 表記: | 3-fluoro-5-{[(7R)-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy}benzonitrile | 組成式: | C16 H10 F4 N2 O2 | SMILES: | N#Cc1cc(cc(c1)Oc2cnc(c3c2CCC3O)C(F)(F)F)F | InChi: | InChI=1S/C16H10F4N2O2/c17-9-3-8(6-21)4-10(5-9)24-13-7-22-15(16(18,19)20)14-11(13)1-2-12(14)23/h3-5,7,12,23H,1-2H2/t12-/m1/s1 | 定義日: | 2020-05-22 | 最終更新日: | 2021-05-21 | 公開日: | 2021-05-26 | 識別子(ID): | 3-fluoro-5-{[(7R)-7-hydroxy-1-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]oxy}benzonitrile |
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| VH4 | 表記: | 1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide | 組成式: | C22 H29 F N4 O2 | SMILES: | C1C(CCC(C(C)(O)C)C1)NC(=O)N2CCc3c(C2)cnn3c4cccc(c4)F | InChi: | InChI=1S/C22H29FN4O2/c1-22(2,29)16-6-8-18(9-7-16)25-21(28)26-11-10-20-15(14-26)13-24-27(20)19-5-3-4-17(23)12-19/h3-5,12-13,16,18,29H,6-11,14H2,1-2H3,(H,25,28)/t16-,18- | 定義日: | 2020-08-12 | 最終更新日: | 2021-05-21 | 公開日: | 2021-05-26 | 識別子(ID): | 1-(3-fluorophenyl)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide |
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| VH7 | 表記: | N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide | 組成式: | C23 H27 N3 O2 | SMILES: | C1C(CCC(C(C)(O)C)C1)NC(=O)c4ccc2n(cc(n2)c3ccccc3)c4 | InChi: | InChI=1S/C23H27N3O2/c1-23(2,28)18-9-11-19(12-10-18)24-22(27)17-8-13-21-25-20(15-26(21)14-17)16-6-4-3-5-7-16/h3-8,13-15,18-19,28H,9-12H2,1-2H3,(H,24,27)/t18-,19- | 定義日: | 2020-08-12 | 最終更新日: | 2021-05-21 | 公開日: | 2021-05-26 | 識別子(ID): | N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide |
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