 | | M56 | | 表記: | ~{N}-methyl-1,3-benzothiazole-6-carboxamide | | 組成式: | C9 H8 N2 O S | | SMILES: | CNC(=O)c1ccc2ncsc2c1 | | InChi: | InChI=1S/C9H8N2OS/c1-10-9(12)6-2-3-7-8(4-6)13-5-11-7/h2-5H,1H3,(H,10,12) | | 定義日: | 2022-07-22 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | ~{N}-methyl-1,3-benzothiazole-6-carboxamide |
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 | | NRR | | 表記: | 3-(dimethylamino)-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-9~{H}-pyrido[2,3-b]indol-6-yl]prop-2-en-1-one | | 組成式: | C27 H29 N5 O | | SMILES: | CN(C)C=CC(=O)c1ccc2[nH]c3ncc(cc3c2c1)c4ccc(cc4)N5CCN(C)CC5 | | InChi: | InChI=1S/C27H29N5O/c1-30(2)11-10-26(33)20-6-9-25-23(16-20)24-17-21(18-28-27(24)29-25)19-4-7-22(8-5-19)32-14-12-31(3)13-15-32/h4-11,16-18H,12-15H2,1-3H3,(H,28,29)/b11-10- | | 定義日: | 2022-08-18 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | 3-(dimethylamino)-1-[3-[4-(4-methylpiperazin-1-yl)phenyl]-9~{H}-pyrido[2,3-b]indol-6-yl]prop-2-en-1-one |
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 | | PV3 | | 表記: | 1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-4-yl)methyl]methanamine | | 組成式: | C20 H19 Cl N2 O | | SMILES: | Clc1cccc(c1)COc1ccccc1CNCc1ccncc1 | | InChi: | InChI=1S/C20H19ClN2O/c21-19-6-3-4-17(12-19)15-24-20-7-2-1-5-18(20)14-23-13-16-8-10-22-11-9-16/h1-12,23H,13-15H2 | | 定義日: | 2022-05-31 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | 1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-4-yl)methyl]methanamine |
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 | | PVF | | 表記: | 1-{3-[(4-chlorophenyl)methoxy]phenyl}methanamine | | 組成式: | C14 H14 Cl N O | | SMILES: | Clc1ccc(COc2cc(CN)ccc2)cc1 | | InChi: | InChI=1S/C14H14ClNO/c15-13-6-4-11(5-7-13)10-17-14-3-1-2-12(8-14)9-16/h1-8H,9-10,16H2 | | 定義日: | 2022-05-31 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | 1-{3-[(4-chlorophenyl)methoxy]phenyl}methanamine |
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 | | PVU | | 表記: | 1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-3-yl)methyl]methanamine | | 組成式: | C20 H19 Cl N2 O | | SMILES: | Clc1cccc(c1)COc1ccccc1CNCc1cccnc1 | | InChi: | InChI=1S/C20H19ClN2O/c21-19-8-3-5-16(11-19)15-24-20-9-2-1-7-18(20)14-23-13-17-6-4-10-22-12-17/h1-12,23H,13-15H2 | | 定義日: | 2022-05-31 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | 1-{2-[(3-chlorophenyl)methoxy]phenyl}-N-[(pyridin-3-yl)methyl]methanamine |
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 | | T8I | | 表記: | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[4-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide | | 組成式: | C20 H17 F3 N4 O4 | | SMILES: | COc1nccc(c1)CCNC(=O)C=1NC(=NC(=O)C=1O)c1ccc(cc1)C(F)(F)F | | InChi: | InChI=1S/C20H17F3N4O4/c1-31-14-10-11(6-8-24-14)7-9-25-18(29)15-16(28)19(30)27-17(26-15)12-2-4-13(5-3-12)20(21,22)23/h2-6,8,10,28H,7,9H2,1H3,(H,25,29)(H,26,27,30) | | 定義日: | 2022-07-20 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[4-(trifluoromethyl)phenyl]-3,6-dihydropyrimidine-4-carboxamide |
|
 | | SE9 | | 表記: | (2P)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide | | 組成式: | C20 H17 F3 N4 O4 | | SMILES: | OC1=C(N=C(NC1=O)c1cccc(c1)C(F)(F)F)C(=O)NCCc1ccnc(OC)c1 | | InChi: | InChI=1S/C20H17F3N4O4/c1-31-14-9-11(5-7-24-14)6-8-25-18(29)15-16(28)19(30)27-17(26-15)12-3-2-4-13(10-12)20(21,22)23/h2-5,7,9-10,28H,6,8H2,1H3,(H,25,29)(H,26,27,30) | | 定義日: | 2022-06-30 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | (2P)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide |
|
 | | 5IF | | 表記: | N-{(1R)-2-(hydroxyamino)-1-[4'-(hydroxymethyl)[1,1'-biphenyl]-4-yl]-2-oxoethyl}-2,2-dimethylpropanamide | | 組成式: | C20 H24 N2 O4 | | SMILES: | OCc1ccc(cc1)c1ccc(cc1)C(NC(=O)C(C)(C)C)C(=O)NO | | InChi: | InChI=1S/C20H24N2O4/c1-20(2,3)19(25)21-17(18(24)22-26)16-10-8-15(9-11-16)14-6-4-13(12-23)5-7-14/h4-11,17,23,26H,12H2,1-3H3,(H,21,25)(H,22,24)/t17-/m1/s1 | | 定義日: | 2021-07-20 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | N-{(1R)-2-(hydroxyamino)-1-[4'-(hydroxymethyl)[1,1'-biphenyl]-4-yl]-2-oxoethyl}-2,2-dimethylpropanamide |
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 | | U0I | | 表記: | 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide | | 組成式: | C22 H20 F3 N3 O5 | | SMILES: | OC1=C(N=C(Cc2ccccc2C(F)(F)F)NC1=O)C(=O)NCCc1ccc(O)c(OC)c1 | | InChi: | InChI=1S/C22H20F3N3O5/c1-33-16-10-12(6-7-15(16)29)8-9-26-20(31)18-19(30)21(32)28-17(27-18)11-13-4-2-3-5-14(13)22(23,24)25/h2-7,10,29-30H,8-9,11H2,1H3,(H,26,31)(H,27,28,32) | | 定義日: | 2022-08-01 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | 5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide |
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 | | V7J | | 表記: | 2-(2,5-dioxopyrrolidin-1-yl)acetamide | | 組成式: | C6 H8 N2 O3 | | SMILES: | C(N)(CN1C(=O)CCC1=O)=O | | InChi: | InChI=1S/C6H8N2O3/c7-4(9)3-8-5(10)1-2-6(8)11/h1-3H2,(H2,7,9) | | 定義日: | 2020-07-13 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | 2-(2,5-dioxopyrrolidin-1-yl)acetamide |
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 | | 8ZF | | 表記: | 11-[2,6-bis(fluoranyl)-3,5-dimethoxy-phenyl]-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-12-one | | 組成式: | C24 H27 F2 N5 O4 | | SMILES: | CCN1C(=O)N(Cc2cnc3[nH]c(CN4CCOCC4)cc3c12)c5c(F)c(OC)cc(OC)c5F | | InChi: | InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28) | | 別名: | Pemigatinib | | 定義日: | 2021-12-28 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | 11-[2,6-bis(fluoranyl)-3,5-dimethoxy-phenyl]-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),3,7-tetraen-12-one |
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 | | DIJ | | 表記: | 3-(4-bromophenyl)propanal | | 組成式: | C9 H9 Br O | | SMILES: | Brc1ccc(CCC=O)cc1 | | InChi: | InChI=1S/C9H9BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H,1-2H2 | | 定義日: | 2022-04-13 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | 3-(4-bromophenyl)propanal |
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 | | 7UO | | 表記: | ~{N}-[(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)methyl]-7-methyl-2-oxidanylidene-1,3-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide | | 組成式: | C21 H25 N6 O3 | | SMILES: | CCN1Cc2cc(CNC(=O)c3cnc4CC(=O)N[n+]4c3C)ccc2NCCC1=O | | InChi: | InChI=1S/C21H24N6O3/c1-3-26-12-15-8-14(4-5-17(15)22-7-6-20(26)29)10-24-21(30)16-11-23-18-9-19(28)25-27(18)13(16)2/h4-5,8,11,22H,3,6-7,9-10,12H2,1-2H3,(H-,24,25,28,30)/p+1 | | 定義日: | 2021-09-03 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | ~{N}-[(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)methyl]-7-methyl-2-oxidanylidene-1,3-dihydropyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide |
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 | | 7WK | | 表記: | foliosidine | | 組成式: | C16 H21 N O5 | | SMILES: | COC1=CC(=O)N(C)c2c(OC[CH](O)C(C)(C)O)cccc12 | | InChi: | InChI=1S/C16H21NO5/c1-16(2,20)13(18)9-22-11-7-5-6-10-12(21-4)8-14(19)17(3)15(10)11/h5-8,13,18,20H,9H2,1-4H3/t13-/m1/s1 | | 別名: | 4-methoxy-1-methyl-8-[(2~{R})-3-methyl-2,3-bis(oxidanyl)butoxy]quinolin-2-one | | 定義日: | 2021-09-09 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | 4-methoxy-1-methyl-8-[(2~{R})-3-methyl-2,3-bis(oxidanyl)butoxy]quinolin-2-one |
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 | | 7X9 | | 表記: | (12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid | | 組成式: | C14 H12 F N O3 | | SMILES: | C[CH]1CCc2cc(F)cc3C(=O)C(=CN1c23)C(O)=O | | InChi: | InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)/t7-/m1/s1 | | 定義日: | 2021-09-09 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | (12~{R})-7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1.0^{5,13}]trideca-2,5(13),6,8-tetraene-3-carboxylic acid |
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 | | 7KI | | 表記: | Co-5-octaethyloxaporphyrinium cation | | 組成式: | C35 H43 Co N4 O | | SMILES: | CCC1=C(CC)C2=CC3=[N+]4C(=[O+]c5n6c(C=C7C(=C(CC)C8=[N+]7[Co]46[N]2C1=C8)CC)c(CC)c5CC)C(=C3CC)CC | | InChi: | InChI=1S/C35H43N4O.Co/c1-9-20-22(11-3)30-18-32-24(13-5)26(15-7)34(38-32)40-35-27(16-8)25(14-6)33(39-35)19-31-23(12-4)21(10-2)29(37-31)17-28(20)36-30 | | 定義日: | 2021-10-08 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 |
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 | | 88H | | 表記: | 7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenyl]methoxy}-5,8-dihydroquinolin-2-amine | | 組成式: | C23 H24 N4 O | | SMILES: | Nc1ccc2CC=C(Cc2n1)OCc1cccc(CNCc2ccccn2)c1 | | InChi: | InChI=1S/C23H24N4O/c24-23-10-8-19-7-9-21(13-22(19)27-23)28-16-18-5-3-4-17(12-18)14-25-15-20-6-1-2-11-26-20/h1-6,8-12,25H,7,13-16H2,(H2,24,27) | | 定義日: | 2021-09-09 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | 7-{[3-({[(pyridin-2-yl)methyl]amino}methyl)phenyl]methoxy}-5,8-dihydroquinolin-2-amine |
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 | | 8A2 | | 表記: | 3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal | | 組成式: | C9 H7 Br F2 O | | SMILES: | Fc1cc(CCC=O)c(F)cc1Br | | InChi: | InChI=1S/C9H7BrF2O/c10-7-5-8(11)6(2-1-3-13)4-9(7)12/h3-5H,1-2H2 | | 定義日: | 2021-12-01 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | 3-[4-bromanyl-2,5-bis(fluoranyl)phenyl]propanal |
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 | | 8H7 | | 表記: | (2~{S},3~{S})-2-[[6-[(3-cyanophenyl)methoxy]-2-(2-methyl-3-phenyl-phenyl)-1,3-bis(oxidanylidene)isoindol-5-yl]methylamino]-3-oxidanyl-butanoic acid | | 組成式: | C34 H29 N3 O6 | | SMILES: | C[CH](O)[CH](NCc1cc2C(=O)N(C(=O)c2cc1OCc3cccc(c3)C#N)c4cccc(c4C)c5ccccc5)C(O)=O | | InChi: | InChI=1S/C34H29N3O6/c1-20-26(24-10-4-3-5-11-24)12-7-13-29(20)37-32(39)27-15-25(18-36-31(21(2)38)34(41)42)30(16-28(27)33(37)40)43-19-23-9-6-8-22(14-23)17-35/h3-16,21,31,36,38H,18-19H2,1-2H3,(H,41,42)/t21-,31-/m0/s1 | | 定義日: | 2021-12-14 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | (2~{S},3~{S})-2-[[6-[(3-cyanophenyl)methoxy]-2-(2-methyl-3-phenyl-phenyl)-1,3-bis(oxidanylidene)isoindol-5-yl]methylamino]-3-oxidanyl-butanoic acid |
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 | | 6FI | | 表記: | 6-[4-[3-(dimethylamino)propoxy]phenyl]-N-methyl-2-methylsulfonyl-pyrimidin-4-amine | | 組成式: | C17 H24 N4 O3 S | | SMILES: | CNc1cc(nc(n1)[S](C)(=O)=O)c2ccc(OCCCN(C)C)cc2 | | InChi: | InChI=1S/C17H24N4O3S/c1-18-16-12-15(19-17(20-16)25(4,22)23)13-6-8-14(9-7-13)24-11-5-10-21(2)3/h6-9,12H,5,10-11H2,1-4H3,(H,18,19,20) | | 定義日: | 2021-09-10 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | 6-[4-[3-(dimethylamino)propoxy]phenyl]-~{N}-methyl-2-methylsulfonyl-pyrimidin-4-amine |
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 | | 6KI | | 表記: | Co-octaethylporphyrin | | 組成式: | C36 H44 Co N4 | | SMILES: | CCC1=C(CC)C2=Cc3n4[Co]N5C(=CC1=N2)C(=C(CC)C5=CC6=NC(=Cc4c(CC)c3CC)C(=C6CC)CC)CC | | InChi: | InChI=1S/C36H44N4.Co/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30 | | 定義日: | 2021-09-24 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 |
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 | | IF8 | | 表記: | 4-bromanyl-7-cyclopentyl-9-piperidin-4-yl-benzimidazolo[1,2-a]quinazolin-5-one | | 組成式: | C24 H25 Br N4 O | | SMILES: | Brc1cccc2N3C(=NC(=O)c12)N(C4CCCC4)c5cc(ccc35)C6CCNCC6 | | InChi: | InChI=1S/C24H25BrN4O/c25-18-6-3-7-20-22(18)23(30)27-24-28(17-4-1-2-5-17)21-14-16(8-9-19(21)29(20)24)15-10-12-26-13-11-15/h3,6-9,14-15,17,26H,1-2,4-5,10-13H2 | | 定義日: | 2022-03-16 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | 4-bromanyl-7-cyclopentyl-9-piperidin-4-yl-benzimidazolo[1,2-a]quinazolin-5-one |
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 | | IFF | | 表記: | (2~{S},4~{R})-~{N}-[(1~{S})-4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide | | 組成式: | C53 H62 Br F N8 O5 S | | SMILES: | Cc1ncsc1c2ccc(cc2)[CH](CCCN3CCC(CC3)c4ccc5N6c7cccc(Br)c7C(=O)N=C6N(C8CCCC8)c5c4)NC(=O)[CH]9C[CH](O)CN9C(=O)[CH](NC(=O)C%10(F)CC%10)C(C)(C)C | | InChi: | InChI=1S/C53H62BrFN8O5S/c1-31-45(69-30-56-31)34-16-14-33(15-17-34)39(57-47(65)43-28-37(64)29-61(43)49(67)46(52(2,3)4)58-50(68)53(55)22-23-53)12-8-24-60-25-20-32(21-26-60)35-18-19-40-42(27-35)62(36-9-5-6-10-36)51-59-48(66)44-38(54)11-7-13-41(44)63(40)51/h7,11,13-19,27,30,32,36-37,39,43,46,64H,5-6,8-10,12,20-26,28-29H2,1-4H3,(H,57,65)(H,58,68)/t37-,39+,43+,46-/m1/s1 | | 定義日: | 2022-03-16 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | (2~{S},4~{R})-~{N}-[(1~{S})-4-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butyl]-1-[(2~{S})-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
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 | | IFJ | | 表記: | (2~{S},4~{R})-~{N}-[(1~{R})-2-[(2~{R})-1-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propan-2-yl]oxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{S})-2-[[1-(dimethylamino)cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide | | 組成式: | C56 H70 Br N9 O6 S | | SMILES: | C[CH](CN1CCC(CC1)c2ccc3N4c5cccc(Br)c5C(=O)N=C4N(C6CCCC6)c3c2)OC[CH](NC(=O)[CH]7C[CH](O)CN7C(=O)[CH](NC(=O)C8(CC8)N(C)C)C(C)(C)C)c9ccc(cc9)c%10scnc%10C | | InChi: | InChI=1S/C56H70BrN9O6S/c1-33(29-63-25-21-35(22-26-63)38-19-20-43-45(27-38)65(39-11-8-9-12-39)54-61-51(69)47-41(57)13-10-14-44(47)66(43)54)72-31-42(36-15-17-37(18-16-36)48-34(2)58-32-73-48)59-50(68)46-28-40(67)30-64(46)52(70)49(55(3,4)5)60-53(71)56(23-24-56)62(6)7/h10,13-20,27,32-33,35,39-40,42,46,49,67H,8-9,11-12,21-26,28-31H2,1-7H3,(H,59,68)(H,60,71)/t33-,40-,42+,46+,49-/m1/s1 | | 定義日: | 2022-03-16 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | (2~{S},4~{R})-~{N}-[(1~{R})-2-[(2~{R})-1-[4-(4-bromanyl-7-cyclopentyl-5-oxidanylidene-benzimidazolo[1,2-a]quinazolin-9-yl)piperidin-1-yl]propan-2-yl]oxy-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2~{S})-2-[[1-(dimethylamino)cyclopropyl]carbonylamino]-3,3-dimethyl-butanoyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
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 | | IZR | | 表記: | (2~{S},4~{R})-1-[(2~{R})-3-[6-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]hexylsulfanyl]-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide | | 組成式: | C50 H59 Cl F N9 O5 S3 | | SMILES: | Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCCCCCSC(C)(C)[CH](NC(=O)C4(F)CC4)C(=O)N5C[CH](O)C[CH]5C(=O)NCc6ccc(cc6)c7scnc7C)N=C(c8ccc(Cl)cc8)c2c1C | | InChi: | InChI=1S/C50H59ClFN9O5S3/c1-28-30(3)69-47-40(28)41(33-15-17-35(51)18-16-33)56-37(44-59-58-31(4)61(44)47)24-39(63)53-21-9-7-8-10-22-68-49(5,6)43(57-48(66)50(52)19-20-50)46(65)60-26-36(62)23-38(60)45(64)54-25-32-11-13-34(14-12-32)42-29(2)55-27-67-42/h11-18,27,36-38,43,62H,7-10,19-26H2,1-6H3,(H,53,63)(H,54,64)(H,57,66)/t36-,37+,38+,43-/m1/s1 | | 定義日: | 2022-04-22 | | 最終更新日: | 2022-09-09 | | 公開日: | 2022-09-14 | | 識別子(ID): | (2~{S},4~{R})-1-[(2~{R})-3-[6-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]hexylsulfanyl]-2-[(1-fluoranylcyclopropyl)carbonylamino]-3-methyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide |
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