 | | ZFW | | 表記: | 4-amino-5-chloro-2-{4-(1-beta-D-glucopyranuronosylpiperidin-4-yl)-5-methyl-2-[(propan-2-yl)oxy]anilino}pyrimidine | | 組成式: | C25 H34 Cl N5 O7 | | SMILES: | CC(C)Oc1cc(c(C)cc1Nc1nc(N)c(Cl)cn1)C1CCN(CC1)C1OC(C(O)C(O)C1O)C(=O)O | | InChi: | InChI=1S/C25H34ClN5O7/c1-11(2)37-17-9-14(12(3)8-16(17)29-25-28-10-15(26)22(27)30-25)13-4-6-31(7-5-13)23-20(34)18(32)19(33)21(38-23)24(35)36/h8-11,13,18-21,23,32-34H,4-7H2,1-3H3,(H,35,36)(H3,27,28,29,30)/t18-,19-,20+,21-,23+/m0/s1 | | 定義日: | 2023-03-09 | | 最終更新日: | 2024-02-09 | | 公開日: | 2024-02-14 | | 識別子（ID）: | 4-amino-5-chloro-2-{4-(1-beta-D-glucopyranuronosylpiperidin-4-yl)-5-methyl-2-[(propan-2-yl)oxy]anilino}pyrimidine |
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 | | X5W | | 表記: | [3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron | | 組成式: | C27 H25 B N3 O6 | | SMILES: | COc1ccc2c(OC)cc(nc2c1)C(=O)Nc3cc(cc(c3)C(=O)N(C)Cc4ccccc4)[B](O)=O | | InChi: | InChI=1S/C27H25BN3O6/c1-31(16-17-7-5-4-6-8-17)27(33)18-11-19(28(34)35)13-20(12-18)29-26(32)24-15-25(37-3)22-10-9-21(36-2)14-23(22)30-24/h4-15,34H,16H2,1-3H3,(H,29,32) | | 定義日: | 2023-06-02 | | 最終更新日: | 2024-02-02 | | 公開日: | 2024-02-07 | | 識別子（ID）: | [3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron |
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 | | WKF | | 表記: | 4-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-~{N}1,~{N}1'-di(quinolin-8-yl)cyclohexane-1,1-dicarboxamide | | 組成式: | C35 H39 N7 O3 S | | SMILES: | O=C1N[CH]2CS[CH](CCCCNC3CCC(CC3)(C(=O)Nc4cccc5cccnc45)C(=O)Nc6cccc7cccnc67)[CH]2N1 | | InChi: | InChI=1S/C35H39N7O3S/c43-32(39-25-11-3-7-22-9-5-19-37-29(22)25)35(33(44)40-26-12-4-8-23-10-6-20-38-30(23)26)16-14-24(15-17-35)36-18-2-1-13-28-31-27(21-46-28)41-34(45)42-31/h3-12,19-20,24,27-28,31,36H,1-2,13-18,21H2,(H,39,43)(H,40,44)(H2,41,42,45)/t27-,28-,31-/m0/s1 | | 定義日: | 2023-10-06 | | 最終更新日: | 2024-02-02 | | 公開日: | 2024-02-07 | | 識別子（ID）: | 4-[4-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]butylamino]-~{N}1,~{N}1'-di(quinolin-8-yl)cyclohexane-1,1-dicarboxamide |
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 | | S3X | | 表記: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-(2-{[(1S)-1-(4-nitrophenyl)ethyl]amino}-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | | 組成式: | C29 H26 Cl N5 O4 | | SMILES: | [O-][N+](=O)c1ccc(cc1)C(C)NC(=O)CN1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21 | | InChi: | InChI=1S/C29H26ClN5O4/c1-18(19-7-10-23(11-8-19)35(38)39)32-28(36)17-34-15-21-6-9-22(30)12-25(21)26(16-34)29(37)33-27-14-31-13-20-4-2-3-5-24(20)27/h2-14,18,26H,15-17H2,1H3,(H,32,36)(H,33,37)/t18-,26+/m0/s1 | | 定義日: | 2023-08-22 | | 最終更新日: | 2024-01-23 | | 公開日: | 2023-11-08 | | 識別子（ID）: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-(2-{[(1S)-1-(4-nitrophenyl)ethyl]amino}-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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 | | YAT | | 表記: | emetine | | 組成式: | C29 H40 N2 O4 | | SMILES: | COc1cc2CCNC(CC3CC4c5cc(OC)c(OC)cc5CCN4CC3CC)c2cc1OC | | InChi: | InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1 | | 別名: | (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine | | 定義日: | 2023-01-20 | | 最終更新日: | 2024-01-19 | | 公開日: | 2024-01-24 | | 識別子（ID）: | (5S)-6',7',10,11-tetramethoxyemetan |
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 | | WJ9 | | 表記: | (3~{S})-~{N}-[4-methyl-3-[2-morpholin-4-yl-6-[[(2~{R})-1-oxidanylpropan-2-yl]amino]pyridin-4-yl]phenyl]-3-[2,2,2-tris(fluoranyl)ethyl]pyrrolidine-1-carboxamide | | 組成式: | C26 H34 F3 N5 O3 | | SMILES: | C[CH](CO)Nc1cc(cc(n1)N2CCOCC2)c3cc(NC(=O)N4CC[CH](C4)CC(F)(F)F)ccc3C | | InChi: | InChI=1S/C26H34F3N5O3/c1-17-3-4-21(31-25(36)34-6-5-19(15-34)14-26(27,28)29)13-22(17)20-11-23(30-18(2)16-35)32-24(12-20)33-7-9-37-10-8-33/h3-4,11-13,18-19,35H,5-10,14-16H2,1-2H3,(H,30,32)(H,31,36)/t18-,19+/m1/s1 | | 定義日: | 2023-10-05 | | 最終更新日: | 2024-01-19 | | 公開日: | 2024-01-24 | | 識別子（ID）: | (3~{S})-~{N}-[4-methyl-3-[2-morpholin-4-yl-6-[[(2~{R})-1-oxidanylpropan-2-yl]amino]pyridin-4-yl]phenyl]-3-[2,2,2-tris(fluoranyl)ethyl]pyrrolidine-1-carboxamide |
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 | | XGN | | 表記: | 5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one | | 組成式: | C29 H34 F N3 O5 | | SMILES: | CN1C=C(C(=CC1=O)NCC(=O)N2CCOCC2)c3cc(ccc3Oc4c(C)cc(F)cc4C)C(C)(C)O | | InChi: | InChI=1S/C29H34FN3O5/c1-18-12-21(30)13-19(2)28(18)38-25-7-6-20(29(3,4)36)14-22(25)23-17-32(5)26(34)15-24(23)31-16-27(35)33-8-10-37-11-9-33/h6-7,12-15,17,31,36H,8-11,16H2,1-5H3 | | 定義日: | 2023-11-02 | | 最終更新日: | 2024-01-19 | | 公開日: | 2024-01-24 | | 識別子（ID）: | 5-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-1-methyl-4-[(2-morpholin-4-yl-2-oxidanylidene-ethyl)amino]pyridin-2-one |
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 | | QHR | | 表記: | 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid | | 組成式: | C37 H32 N4 O4 | | SMILES: | Cn1nc(COc2ccc3ccncc3c2)c(c1C)c4cccc5c(CCCOc6cccc7ccccc67)c([nH]c45)C(O)=O | | InChi: | InChI=1S/C37H32N4O4/c1-23-34(32(40-41(23)2)22-45-27-16-15-24-17-18-38-21-26(24)20-27)31-12-6-11-29-30(36(37(42)43)39-35(29)31)13-7-19-44-33-14-5-9-25-8-3-4-10-28(25)33/h3-6,8-12,14-18,20-21,39H,7,13,19,22H2,1-2H3,(H,42,43) | | 定義日: | 2022-11-01 | | 最終更新日: | 2024-01-16 | | 公開日: | 2023-02-22 | | 識別子（ID）: | 7-[3-(isoquinolin-7-yloxymethyl)-1,5-dimethyl-pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1~{H}-indole-2-carboxylic acid |
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 | | Y9D | | 表記: | 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one | | 組成式: | C36 H45 N7 O3 | | SMILES: | CCOc1c2nc(OC3CCN(C)CC3)nc(N4CCC5(CC4)CN(C5)C(=O)CC)c2cc(C=C)c1c6c(C)ccc7[nH]ncc67 | | InChi: | InChI=1S/C36H45N7O3/c1-6-24-19-26-32(33(45-8-3)31(24)30-23(4)9-10-28-27(30)20-37-40-28)38-35(46-25-11-15-41(5)16-12-25)39-34(26)42-17-13-36(14-18-42)21-43(22-36)29(44)7-2/h6,9-10,19-20,25H,1,7-8,11-18,21-22H2,2-5H3,(H,37,40) | | 定義日: | 2023-11-28 | | 最終更新日: | 2024-01-12 | | 公開日: | 2024-01-17 | | 識別子（ID）: | 1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one |
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 | | XOI | | 表記: | 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one | | 組成式: | C29 H30 Cl F4 N7 O3 | | SMILES: | FC(F)(F)c1c(C)cc(N)nc1c1cc2nc(OCC3CC(F)CN3C)nc3N4CCN(CC4COc(c32)c1Cl)C(=O)C=C | | InChi: | InChI=1S/C29H30ClF4N7O3/c1-4-21(42)40-5-6-41-17(11-40)13-43-26-22-19(36-28(38-27(22)41)44-12-16-8-15(31)10-39(16)3)9-18(24(26)30)25-23(29(32,33)34)14(2)7-20(35)37-25/h4,7,9,15-17H,1,5-6,8,10-13H2,2-3H3,(H2,35,37)/t15-,16+,17+/m1/s1 | | 定義日: | 2023-11-06 | | 最終更新日: | 2023-12-15 | | 公開日: | 2023-12-20 | | 識別子（ID）: | 1-[(5M,8aS,13R)-5-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-2-{[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy}-8a,9,11,12-tetrahydropyrazino[2',1':3,4][1,4]oxazepino[5,6,7-de]quinazolin-10(8H)-yl]prop-2-en-1-one |
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 | | XQ6 | | 表記: | (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one | | 組成式: | C41 H43 Cl F4 N8 O2 | | SMILES: | FC(F)(F)c1c(C)cc(N)nc1c1c(F)c2nc(nc(N3CCN(CC3C)C(=O)/C=C/c3cccc4CCNCc43)c2cc1Cl)OCC12CC(=C)CN2CCC1 | | InChi: | InChI=1S/C41H43ClF4N8O2/c1-23-18-40(11-5-13-53(40)20-23)22-56-39-50-36-28(17-30(42)33(35(36)43)37-34(41(44,45)46)24(2)16-31(47)49-37)38(51-39)54-15-14-52(21-25(54)3)32(55)9-8-26-6-4-7-27-10-12-48-19-29(26)27/h4,6-9,16-17,25,48H,1,5,10-15,18-22H2,2-3H3,(H2,47,49)/b9-8+/t25-,40-/m0/s1 | | 定義日: | 2023-11-08 | | 最終更新日: | 2023-12-15 | | 公開日: | 2023-12-20 | | 識別子（ID）: | (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-8-yl)prop-2-en-1-one |
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 | | YRE | | 表記: | (7S,10S,13S)-N-cyclopentyl-10-[2-(morpholin-4-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide | | 組成式: | C32 H47 N5 O6 | | SMILES: | O=C1CCCN1C1Cc2cccc(OCCCCC(NC(=O)C(CCN3CCOCC3)NC1=O)C(=O)NC1CCCC1)c2 | | InChi: | InChI=1S/C32H47N5O6/c38-29-12-6-14-37(29)28-22-23-7-5-10-25(21-23)43-18-4-3-11-26(30(39)33-24-8-1-2-9-24)34-31(40)27(35-32(28)41)13-15-36-16-19-42-20-17-36/h5,7,10,21,24,26-28H,1-4,6,8-9,11-20,22H2,(H,33,39)(H,34,40)(H,35,41)/t26-,27-,28-/m0/s1 | | 定義日: | 2023-02-16 | | 最終更新日: | 2023-12-15 | | 公開日: | 2023-12-20 | | 識別子（ID）: | (7S,10S,13S)-N-cyclopentyl-10-[2-(morpholin-4-yl)ethyl]-9,12-dioxo-13-(2-oxopyrrolidin-1-yl)-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-7-carboxamide |
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 | | XV3 | | 表記: | (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-{4-[(dimethylamino)methyl]-5-methylpyridin-2-yl}prop-2-en-1-one | | 組成式: | C41 H46 Cl F4 N9 O2 | | SMILES: | CN(C)Cc1cc(ncc1C)/C=C/C(=O)N1CC(C)N(CC1)c1nc(nc2c(F)c(c3nc(N)cc(C)c3C(F)(F)F)c(Cl)cc21)OCC12CC(=C)CN2CCC1 | | InChi: | InChI=1S/C41H46ClF4N9O2/c1-23-17-40(10-7-11-54(40)19-23)22-57-39-50-36-29(16-30(42)33(35(36)43)37-34(41(44,45)46)24(2)14-31(47)49-37)38(51-39)55-13-12-53(20-26(55)4)32(56)9-8-28-15-27(21-52(5)6)25(3)18-48-28/h8-9,14-16,18,26H,1,7,10-13,17,19-22H2,2-6H3,(H2,47,49)/b9-8+/t26-,40-/m0/s1 | | 定義日: | 2023-11-13 | | 最終更新日: | 2023-12-15 | | 公開日: | 2023-12-20 | | 識別子（ID）: | (2E)-1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(4R,7aS)-2-methylidenetetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}-3-{4-[(dimethylamino)methyl]-5-methylpyridin-2-yl}prop-2-en-1-one |
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 | | K3L | | 表記: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide | | 組成式: | C35 H32 F2 N6 O6 S | | SMILES: | O=S(=O)(c1ccc(N)cc1)N1CC(=O)N(CC(=O)NC(Cc2cc(F)cc(F)c2)C2=Nc3ccccc3C(=O)N2c2ccc(OC)cc2)CC1 | | InChi: | InChI=1S/C35H32F2N6O6S/c1-49-27-10-8-26(9-11-27)43-34(40-30-5-3-2-4-29(30)35(43)46)31(18-22-16-23(36)19-24(37)17-22)39-32(44)20-41-14-15-42(21-33(41)45)50(47,48)28-12-6-25(38)7-13-28/h2-13,16-17,19,31H,14-15,18,20-21,38H2,1H3,(H,39,44)/t31-/m1/s1 | | 定義日: | 2023-08-10 | | 最終更新日: | 2023-12-15 | | 公開日: | 2023-12-20 | | 識別子（ID）: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide |
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 | | J6U | | 表記: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide | | 組成式: | C38 H37 F2 N7 O8 S2 | | SMILES: | O=S(=O)(N1CCOCC1)c1ccc(cc1)N1C(=Nc2ccccc2C1=O)C(Cc1cc(F)cc(F)c1)NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(N)cc1 | | InChi: | InChI=1S/C38H37F2N7O8S2/c39-26-19-25(20-27(40)22-26)21-34(42-35(48)23-44-13-14-46(24-36(44)49)57(53,54)30-9-5-28(41)6-10-30)37-43-33-4-2-1-3-32(33)38(50)47(37)29-7-11-31(12-8-29)56(51,52)45-15-17-55-18-16-45/h1-12,19-20,22,34H,13-18,21,23-24,41H2,(H,42,48) | | 定義日: | 2023-08-07 | | 最終更新日: | 2023-12-15 | | 公開日: | 2023-12-20 | | 識別子（ID）: | 2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide |
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 | | T2I | | 表記: | 1,5-dimethyl-3-(naphthalen-1-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione | | 組成式: | C28 H24 N2 O5 | | SMILES: | CN1C(=O)N(Cc2cccc3ccccc23)C(=O)c4c(C)c(ccc14)C(=O)C5=C(O)CCCC5=O | | InChi: | InChI=1S/C28H24N2O5/c1-16-19(26(33)25-22(31)11-6-12-23(25)32)13-14-21-24(16)27(34)30(28(35)29(21)2)15-18-9-5-8-17-7-3-4-10-20(17)18/h3-5,7-10,13-14,31H,6,11-12,15H2,1-2H3 | | 定義日: | 2023-04-19 | | 最終更新日: | 2023-12-15 | | 公開日: | 2023-12-20 | | 識別子（ID）: | 1,5-dimethyl-3-(naphthalen-1-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione |
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 | | T4I | | 表記: | 1,5-dimethyl-3-(naphthalen-2-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione | | 組成式: | C28 H24 N2 O5 | | SMILES: | CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)c4c(C)c(ccc14)C(=O)C5=C(O)CCCC5=O | | InChi: | InChI=1S/C28H24N2O5/c1-16-20(26(33)25-22(31)8-5-9-23(25)32)12-13-21-24(16)27(34)30(28(35)29(21)2)15-17-10-11-18-6-3-4-7-19(18)14-17/h3-4,6-7,10-14,31H,5,8-9,15H2,1-2H3 | | 定義日: | 2023-04-19 | | 最終更新日: | 2023-12-15 | | 公開日: | 2023-12-20 | | 識別子（ID）: | 1,5-dimethyl-3-(naphthalen-2-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione |
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 | | Y4I | | 表記: | 1-[(2~{R},4~{S},5~{R})-5-[[[(2~{R},6~{S})-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-(hydroxymethyl)morpholin-4-yl]-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione | | 組成式: | C19 H26 N5 O10 P S | | SMILES: | CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=S)N3C[CH](CO)O[CH](C3)N4C=CC(=O)NC4=O)O2)C(=O)NC1=O | | InChi: | InChI=1S/C19H26N5O10PS/c1-10-5-24(19(30)21-17(10)28)15-4-12(26)13(34-15)9-32-35(31,36)22-6-11(8-25)33-16(7-22)23-3-2-14(27)20-18(23)29/h2-3,5,11-13,15-16,25-26H,4,6-9H2,1H3,(H,31,36)(H,20,27,29)(H,21,28,30)/t11-,12-,13+,15+,16+,35-/m0/s1 | | 定義日: | 2023-11-20 | | 最終更新日: | 2023-12-01 | | 公開日: | 2023-12-06 | | 識別子（ID）: | 1-[(2~{R},4~{S},5~{R})-5-[[[(2~{R},6~{S})-2-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-6-(hydroxymethyl)morpholin-4-yl]-oxidanyl-phosphinothioyl]oxymethyl]-4-oxidanyl-oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione |
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 | | W7R | | 表記: | 2-[[(2~{S})-2-methylmorpholin-4-yl]methyl]-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydropyrido[3,4-e][1,4]diazepin-3-yl]benzamide | | 組成式: | C27 H27 N5 O3 | | SMILES: | C[CH]1CN(CCO1)Cc2ccccc2C(=O)N[CH]3N=C(c4ccccc4)c5ccncc5NC3=O | | InChi: | InChI=1S/C27H27N5O3/c1-18-16-32(13-14-35-18)17-20-9-5-6-10-21(20)26(33)31-25-27(34)29-23-15-28-12-11-22(23)24(30-25)19-7-3-2-4-8-19/h2-12,15,18,25H,13-14,16-17H2,1H3,(H,29,34)(H,31,33)/t18-,25+/m0/s1 | | 定義日: | 2023-09-27 | | 最終更新日: | 2023-11-17 | | 公開日: | 2023-11-22 | | 識別子（ID）: | 2-[[(2~{S})-2-methylmorpholin-4-yl]methyl]-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydropyrido[3,4-e][1,4]diazepin-3-yl]benzamide |
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 | | QQS | | 表記: | 2-cyclohexyl-6-methoxy-~{N}-methyl-~{N}-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine | | 組成式: | C31 H49 N5 O2 | | SMILES: | COc1cc2c(cc1OCCCN3CCCC3)nc(nc2N(C)C4CCN(CC4)C(C)C)C5CCCCC5 | | InChi: | InChI=1S/C31H49N5O2/c1-23(2)36-18-13-25(14-19-36)34(3)31-26-21-28(37-4)29(38-20-10-17-35-15-8-9-16-35)22-27(26)32-30(33-31)24-11-6-5-7-12-24/h21-25H,5-20H2,1-4H3 | | 定義日: | 2022-11-11 | | 最終更新日: | 2023-11-10 | | 公開日: | 2023-11-15 | | 識別子（ID）: | 2-cyclohexyl-6-methoxy-~{N}-methyl-~{N}-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine |
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 | | E5I | | 表記: | (1Z,3E,5S,8R,9S,10S,11R,13R,15R,16S,18Z,24S,25S)-11-ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-7,20,27,28-tetraone | | 組成式: | C29 H38 N2 O6 | | SMILES: | CC[CH]1C[CH]2C[CH]3[CH]4CC=CC(=O)NCC[CH](O)[CH]5NC(=O)C(=C(O)C=C[CH]4CC(=O)[CH]3[CH]2[CH]1C)C5=O | | InChi: | InChI=1S/C29H38N2O6/c1-3-15-11-17-12-19-18-5-4-6-23(35)30-10-9-21(33)27-28(36)26(29(37)31-27)20(32)8-7-16(18)13-22(34)25(19)24(17)14(15)2/h4,6-8,14-19,21,24-25,27,32-33H,3,5,9-13H2,1-2H3,(H,30,35)(H,31,37)/b6-4-,8-7+,26-20-/t14-,15+,16+,17+,18-,19+,21-,24+,25-,27-/m0/s1 | | 別名: | 10-Epi-maltophilin | | 定義日: | 2023-06-14 | | 最終更新日: | 2023-11-10 | | 公開日: | 2023-11-15 |
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 | | R9R | | 表記: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3-methyl-1,1-dioxo-1lambda~6~-thietan-3-yl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | | 組成式: | C24 H24 Cl N3 O5 S2 | | SMILES: | O=S(=O)(CC1(C)CS(=O)(=O)C1)N1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21 | | InChi: | InChI=1S/C24H24ClN3O5S2/c1-24(13-34(30,31)14-24)15-35(32,33)28-11-17-6-7-18(25)8-20(17)21(12-28)23(29)27-22-10-26-9-16-4-2-3-5-19(16)22/h2-10,21H,11-15H2,1H3,(H,27,29)/t21-/m1/s1 | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | (4S)-6-chloro-N-(isoquinolin-4-yl)-2-[(3-methyl-1,1-dioxo-1lambda~6~-thietan-3-yl)methanesulfonyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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 | | RDQ | | 表記: | (4S)-6-chloro-N-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | | 組成式: | C23 H22 Cl N5 O5 S | | SMILES: | CS(=O)(=O)Nc1cc2c(cc1)cncc2NC(=O)C1CN(CC(=O)NC)C(=O)c2ccc(Cl)cc21 | | InChi: | InChI=1S/C23H22ClN5O5S/c1-25-21(30)12-29-11-19(18-7-14(24)4-6-16(18)23(29)32)22(31)27-20-10-26-9-13-3-5-15(8-17(13)20)28-35(2,33)34/h3-10,19,28H,11-12H2,1-2H3,(H,25,30)(H,27,31)/t19-/m1/s1 | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | (4S)-6-chloro-N-{6-[(methanesulfonyl)amino]isoquinolin-4-yl}-2-[2-(methylamino)-2-oxoethyl]-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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 | | RNI | | 表記: | (4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-{7-[(methanesulfonyl)amino]isoquinolin-4-yl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide | | 組成式: | C25 H24 Cl N5 O5 S2 | | SMILES: | CS(=O)(=O)Nc1ccc2c(c1)cncc2NC(=O)C1CN(Cc2ccc(Cl)cc21)S(=O)(=O)CC1(C#N)CC1 | | InChi: | InChI=1S/C25H24ClN5O5S2/c1-37(33,34)30-19-4-5-20-17(8-19)10-28-11-23(20)29-24(32)22-13-31(12-16-2-3-18(26)9-21(16)22)38(35,36)15-25(14-27)6-7-25/h2-5,8-11,22,30H,6-7,12-13,15H2,1H3,(H,29,32)/t22-/m1/s1 | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | (4S)-6-chloro-2-[(1-cyanocyclopropyl)methanesulfonyl]-N-{7-[(methanesulfonyl)amino]isoquinolin-4-yl}-1,2,3,4-tetrahydroisoquinoline-4-carboxamide |
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 | | RRU | | 表記: | 1-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile | | 組成式: | C26 H23 Cl N4 O3 S | | SMILES: | N#CC1(CC1)CS(=O)(=O)N1Cc2ccc(Cl)cc2C2(CCN(C2=O)c2cncc3ccccc32)C1 | | InChi: | InChI=1S/C26H23ClN4O3S/c27-20-6-5-19-14-30(35(33,34)17-25(15-28)7-8-25)16-26(22(19)11-20)9-10-31(24(26)32)23-13-29-12-18-3-1-2-4-21(18)23/h1-6,11-13H,7-10,14,16-17H2/t26-/m1/s1 | | 定義日: | 2023-08-22 | | 最終更新日: | 2023-11-03 | | 公開日: | 2023-11-08 | | 識別子（ID）: | 1-{[(3'S)-6-chloro-1'-(isoquinolin-4-yl)-2'-oxo-1H-spiro[isoquinoline-4,3'-pyrrolidine]-2(3H)-sulfonyl]methyl}cyclopropane-1-carbonitrile |
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