 | | ZRJ | | 表記: | tert-butyl (2S)-2-amino-2-(3,5-dimethoxyphenyl)acetate | | 組成式: | C14 H21 N O4 | | SMILES: | COc1cc(OC)cc(c1)[CH](N)C(=O)OC(C)(C)C | | InChi: | InChI=1S/C14H21NO4/c1-14(2,3)19-13(16)12(15)9-6-10(17-4)8-11(7-9)18-5/h6-8,12H,15H2,1-5H3/t12-/m0/s1 | | 別名: | ~{tert}-butyl 2-azanyl-2-(3,5-dimethoxyphenyl)ethanoate | | 定義日: | 2024-01-22 | | 最終更新日: | 2024-04-12 | | 公開日: | 2024-04-17 | | 識別子（ID）: | ~{tert}-butyl 2-azanyl-2-(3,5-dimethoxyphenyl)ethanoate |
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 | | ZUV | | 表記: | ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate | | 組成式: | C17 H31 F N O4 P | | SMILES: | FP(=O)(CCCCCCCCCCOC(=O)NCCC#C)OCC | | InChi: | InChI=1S/C17H31FNO4P/c1-3-5-14-19-17(20)22-15-12-10-8-6-7-9-11-13-16-24(18,21)23-4-2/h1H,4-16H2,2H3,(H,19,20)/t24-/m1/s1 | | 定義日: | 2023-04-04 | | 最終更新日: | 2024-04-12 | | 公開日: | 2024-04-17 | | 識別子（ID）: | ethyl (R)-(10-{[(but-3-yn-1-yl)carbamoyl]oxy}decyl)phosphonofluoridate |
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 | | V3X | | 表記: | (2~{S})-~{N}-[(2~{S})-1-(4-fluoranyl-1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-sulfanyl-butanamide | | 組成式: | C16 H21 F N2 O2 S | | SMILES: | CC(C)[CH](S)C(=O)N[CH](CO)Cc1c[nH]c2cccc(F)c12 | | InChi: | InChI=1S/C16H21FN2O2S/c1-9(2)15(22)16(21)19-11(8-20)6-10-7-18-13-5-3-4-12(17)14(10)13/h3-5,7,9,11,15,18,20,22H,6,8H2,1-2H3,(H,19,21)/t11-,15-/m0/s1 | | 定義日: | 2023-07-05 | | 最終更新日: | 2024-04-12 | | 公開日: | 2024-04-17 | | 識別子（ID）: | (2~{S})-~{N}-[(2~{S})-1-(4-fluoranyl-1~{H}-indol-3-yl)-3-oxidanyl-propan-2-yl]-3-methyl-2-sulfanyl-butanamide |
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 | | V83 | | 表記: | (1R,6R)-6-{[3-(methoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid | | 組成式: | C19 H23 N O5 S | | SMILES: | O=C(O)C1CC=CCC1C(=O)Nc1sc2CCCCCc2c1C(=O)OC | | InChi: | InChI=1S/C19H23NO5S/c1-25-19(24)15-13-9-3-2-4-10-14(13)26-17(15)20-16(21)11-7-5-6-8-12(11)18(22)23/h5-6,11-12H,2-4,7-10H2,1H3,(H,20,21)(H,22,23)/t11-,12-/m1/s1 | | 定義日: | 2023-09-11 | | 最終更新日: | 2024-04-12 | | 公開日: | 2024-04-17 | | 識別子（ID）: | (1R,6R)-6-{[3-(methoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid |
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 | | VIJ | | 表記: | 2-[[(~{E})-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid | | 組成式: | C21 H23 N O3 | | SMILES: | CCCCCc1ccc(C=CC(=O)Nc2ccccc2C(O)=O)cc1 | | InChi: | InChI=1S/C21H23NO3/c1-2-3-4-7-16-10-12-17(13-11-16)14-15-20(23)22-19-9-6-5-8-18(19)21(24)25/h5-6,8-15H,2-4,7H2,1H3,(H,22,23)(H,24,25)/b15-14+ | | 別名: | N-(p-Amylcinnamoyl)anthranilic acid | | 定義日: | 2023-09-13 | | 最終更新日: | 2024-04-12 | | 公開日: | 2024-04-17 | | 識別子（ID）: | 2-[[(~{E})-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid |
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 | | VN6 | | 表記: | 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide | | 組成式: | C30 H37 N9 O5 S2 | | SMILES: | CN(c1ccc(CN2CC(CN)C2)cc1C(=O)Nc3ccc(cc3)[S](=O)(=O)N4CCN(CC4)c5nc(C)cc(n5)C#N)[S](C)(=O)=O | | InChi: | InChI=1S/C30H37N9O5S2/c1-21-14-25(17-32)35-30(33-21)38-10-12-39(13-11-38)46(43,44)26-7-5-24(6-8-26)34-29(40)27-15-22(18-37-19-23(16-31)20-37)4-9-28(27)36(2)45(3,41)42/h4-9,14-15,23H,10-13,16,18-20,31H2,1-3H3,(H,34,40) | | 定義日: | 2023-09-14 | | 最終更新日: | 2024-04-12 | | 公開日: | 2024-04-17 | | 識別子（ID）: | 5-[[3-(aminomethyl)azetidin-1-yl]methyl]-~{N}-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide |
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 | | VQ9 | | 表記: | 2-[methyl(methylsulfonyl)amino]-~{N}-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide | | 組成式: | C26 H27 F3 N4 O5 S2 | | SMILES: | CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4cccc(c4)C(F)(F)F)[S](C)(=O)=O | | InChi: | InChI=1S/C26H27F3N4O5S2/c1-31(39(2,35)36)24-9-4-3-8-23(24)25(34)30-20-10-12-22(13-11-20)40(37,38)33-16-14-32(15-17-33)21-7-5-6-19(18-21)26(27,28)29/h3-13,18H,14-17H2,1-2H3,(H,30,34) | | 定義日: | 2023-09-18 | | 最終更新日: | 2024-04-12 | | 公開日: | 2024-04-17 | | 識別子（ID）: | 2-[methyl(methylsulfonyl)amino]-~{N}-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide |
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 | | VTF | | 表記: | ~{N}-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide | | 組成式: | C25 H27 N7 O5 S2 | | SMILES: | CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCN(CC3)c4nc(C)cc(n4)C#N)[S](C)(=O)=O | | InChi: | InChI=1S/C25H27N7O5S2/c1-18-16-20(17-26)29-25(27-18)31-12-14-32(15-13-31)39(36,37)21-10-8-19(9-11-21)28-24(33)22-6-4-5-7-23(22)30(2)38(3,34)35/h4-11,16H,12-15H2,1-3H3,(H,28,33) | | 定義日: | 2023-09-18 | | 最終更新日: | 2024-04-12 | | 公開日: | 2024-04-17 | | 識別子（ID）: | ~{N}-[4-[4-(4-cyano-6-methyl-pyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide |
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 | | VTK | | 表記: | 2-[methyl(methylsulfonyl)amino]-~{N}-(4-piperidin-1-ylsulfonylphenyl)benzamide | | 組成式: | C20 H25 N3 O5 S2 | | SMILES: | CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)N3CCCCC3)[S](C)(=O)=O | | InChi: | InChI=1S/C20H25N3O5S2/c1-22(29(2,25)26)19-9-5-4-8-18(19)20(24)21-16-10-12-17(13-11-16)30(27,28)23-14-6-3-7-15-23/h4-5,8-13H,3,6-7,14-15H2,1-2H3,(H,21,24) | | 定義日: | 2023-09-18 | | 最終更新日: | 2024-04-12 | | 公開日: | 2024-04-17 | | 識別子（ID）: | 2-[methyl(methylsulfonyl)amino]-~{N}-(4-piperidin-1-ylsulfonylphenyl)benzamide |
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 | | VY9 | | 表記: | (3R)-3-(2-hydroxy-2-oxoethylamino)decanoic acid | | 組成式: | C12 H23 N O4 | | SMILES: | CCCCCCC[CH](CC(O)=O)NCC(O)=O | | InChi: | InChI=1S/C12H23NO4/c1-2-3-4-5-6-7-10(8-11(14)15)13-9-12(16)17/h10,13H,2-9H2,1H3,(H,14,15)(H,16,17) | | 定義日: | 2023-09-03 | | 最終更新日: | 2024-04-12 | | 公開日: | 2024-04-17 | | 識別子（ID）: | (3~{R})-3-(2-hydroxy-2-oxoethylamino)decanoic acid |
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 | | WCK | | 表記: | (4P)-4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]pyrimidin-2-amine | | 組成式: | C18 H20 N6 O S | | SMILES: | Cc1nc(N)sc1c1nc(Nc2ccc(cc2)N2CCOCC2)ncc1 | | InChi: | InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23) | | 定義日: | 2023-09-29 | | 最終更新日: | 2024-04-12 | | 公開日: | 2024-04-17 | | 識別子（ID）: | (4P)-4-(2-amino-4-methyl-1,3-thiazol-5-yl)-N-[4-(morpholin-4-yl)phenyl]pyrimidin-2-amine |
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 | | GXF | | 表記: | 5'-S-{3-[N'-(4'-chloro[1,1'-biphenyl]-3-yl)carbamimidamido]propyl}-5'-thioadenosine | | 組成式: | C26 H29 Cl N8 O3 S | | SMILES: | Clc1ccc(cc1)c1cc(ccc1)NC(=N)NCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O | | InChi: | InChI=1S/C26H29ClN8O3S/c27-17-7-5-15(6-8-17)16-3-1-4-18(11-16)34-26(29)30-9-2-10-39-12-19-21(36)22(37)25(38-19)35-14-33-20-23(28)31-13-32-24(20)35/h1,3-8,11,13-14,19,21-22,25,36-37H,2,9-10,12H2,(H2,28,31,32)(H3,29,30,34)/t19-,21-,22-,25-/m1/s1 | | 定義日: | 2023-05-01 | | 最終更新日: | 2024-04-12 | | 公開日: | 2024-04-17 | | 識別子（ID）: | 5'-S-{3-[N'-(4'-chloro[1,1'-biphenyl]-3-yl)carbamimidamido]propyl}-5'-thioadenosine |
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 | | HIY | | 表記: | 5'-S-[2-(phenylcarbamamido)ethyl]-5'-thioadenosine | | 組成式: | C19 H23 N7 O4 S | | SMILES: | Nc1ncnc2c1ncn2C1OC(CSCCNC(=O)Nc2ccccc2)C(O)C1O | | InChi: | InChI=1S/C19H23N7O4S/c20-16-13-17(23-9-22-16)26(10-24-13)18-15(28)14(27)12(30-18)8-31-7-6-21-19(29)25-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,27-28H,6-8H2,(H2,20,22,23)(H2,21,25,29)/t12-,14-,15-,18-/m1/s1 | | 定義日: | 2023-05-01 | | 最終更新日: | 2024-04-12 | | 公開日: | 2024-04-17 | | 識別子（ID）: | 5'-S-[2-(phenylcarbamamido)ethyl]-5'-thioadenosine |
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 | | KJ9 | | 表記: | (2R,5S,8S)-2,5-dihydroxy-5,10-dioxo-8-[(undecanoyloxy)methyl]-4,6,9-trioxa-5lambda~5~-phosphahenicosan-1-yl 3-deoxy-alpha-L-altro-oct-2-ulopyranosidonic acid | | 組成式: | C37 H69 O17 P | | SMILES: | CCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(O)COC1(CC(O)C(O)C(O1)C(O)CO)C(=O)O | | InChi: | InChI=1S/C37H69O17P/c1-3-5-7-9-11-13-15-17-19-21-33(43)53-29(26-49-32(42)20-18-16-14-12-10-8-6-4-2)27-52-55(47,48)51-25-28(39)24-50-37(36(45)46)22-30(40)34(44)35(54-37)31(41)23-38/h28-31,34-35,38-41,44H,3-27H2,1-2H3,(H,45,46)(H,47,48)/t28-,29+,30+,31+,34-,35+,37+/m1/s1 | | 定義日: | 2023-08-14 | | 最終更新日: | 2024-04-12 | | 公開日: | 2024-04-17 | | 識別子（ID）: | (2R,5S,8S)-2,5-dihydroxy-5,10-dioxo-8-[(undecanoyloxy)methyl]-4,6,9-trioxa-5lambda~5~-phosphahenicosan-1-yl 3-deoxy-alpha-L-altro-oct-2-ulopyranosidonic acid |
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 | | S5R | | 表記: | (2~{R})-2-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-propanoic acid | | 組成式: | C12 H19 N2 O8 P | | SMILES: | Cc1ncc(CO[P](O)(O)=O)c(CN[C](C)(CO)C(O)=O)c1O | | InChi: | InChI=1S/C12H19N2O8P/c1-7-10(16)9(4-14-12(2,6-15)11(17)18)8(3-13-7)5-22-23(19,20)21/h3,14-16H,4-6H2,1-2H3,(H,17,18)(H2,19,20,21)/t12-/m1/s1 | | 定義日: | 2023-04-10 | | 最終更新日: | 2024-04-05 | | 公開日: | 2024-04-10 | | 識別子（ID）: | (2~{R})-2-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-3-oxidanyl-propanoic acid |
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 | | S93 | | 表記: | ~{N}5-~{tert}-butyl-2-(3-chloranyl-4-fluoranyl-phenyl)-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide | | 組成式: | C18 H21 Cl F N5 O2 | | SMILES: | CC(C)(C)NC(=O)N1CCn2nc(c3ccc(F)c(Cl)c3)c(C(N)=O)c2C1 | | InChi: | InChI=1S/C18H21ClFN5O2/c1-18(2,3)22-17(27)24-6-7-25-13(9-24)14(16(21)26)15(23-25)10-4-5-12(20)11(19)8-10/h4-5,8H,6-7,9H2,1-3H3,(H2,21,26)(H,22,27) | | 定義日: | 2023-04-11 | | 最終更新日: | 2024-04-05 | | 公開日: | 2024-04-10 | | 識別子（ID）: | ~{N}5-~{tert}-butyl-2-(3-chloranyl-4-fluoranyl-phenyl)-6,7-dihydro-4~{H}-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide |
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 | | WOZ | | 表記: | (6R,16R)-3,11,13,15-tetrahydroxy-1,6,9,9-tetramethyl-6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one | | 組成式: | C27 H24 O7 | | SMILES: | Cc1cc(O)cc2OC3(C)Cc4cc5c(c(O)c4C(O3)c21)C(=O)c1c(cc(O)cc1O)C5(C)C | | InChi: | InChI=1S/C27H24O7/c1-11-5-13(28)9-18-19(11)25-20-12(10-27(4,33-18)34-25)6-15-22(23(20)31)24(32)21-16(26(15,2)3)7-14(29)8-17(21)30/h5-9,25,28-31H,10H2,1-4H3/t25-,27-/m0/s1 | | 定義日: | 2022-10-07 | | 最終更新日: | 2024-04-05 | | 公開日: | 2024-04-10 | | 識別子（ID）: | (6R,16R)-3,11,13,15-tetrahydroxy-1,6,9,9-tetramethyl-6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one |
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 | | Y4E | | 表記: | [(1~{R},3~{a}~{R})-1,3,3~{a},4-tetrahydro-[1,3]thiazolo[3,4-a]benzimidazol-1-yl]methanethiol | | 組成式: | C10 H12 N2 S2 | | SMILES: | SC[CH]1SC[CH]2Nc3ccccc3N12 | | InChi: | InChI=1S/C10H12N2S2/c13-5-10-12-8-4-2-1-3-7(8)11-9(12)6-14-10/h1-4,9-11,13H,5-6H2/t9-,10-/m1/s1 | | 定義日: | 2023-11-20 | | 最終更新日: | 2024-04-05 | | 公開日: | 2024-04-10 | | 識別子（ID）: | [(1~{R},3~{a}~{R})-1,3,3~{a},4-tetrahydro-[1,3]thiazolo[3,4-a]benzimidazol-1-yl]methanethiol |
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 | | TJR | | 表記: | [(2~{R})-2-oxidanyl-3-phosphonooxy-propyl] octadecanoate | | 組成式: | C21 H43 O7 P | | SMILES: | CCCCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(O)=O | | InChi: | InChI=1S/C21H43O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h20,22H,2-19H2,1H3,(H2,24,25,26)/t20-/m1/s1 | | 定義日: | 2023-04-25 | | 最終更新日: | 2024-04-05 | | 公開日: | 2024-04-10 | | 識別子（ID）: | [(2~{R})-2-oxidanyl-3-phosphonooxy-propyl] octadecanoate |
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 | | A1AIO | | 表記: | beta-L-glucofuranose | | 組成式: | C6 H12 O6 | | SMILES: | OC1C(OC(O)C1O)C(O)CO | | InChi: | InChI=1S/C6H12O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-11H,1H2/t2-,3-,4-,5-,6-/m0/s1 | | 定義日: | 2024-03-21 | | 最終更新日: | 2024-04-05 | | 公開日: | 2024-04-10 | | 識別子（ID）: | beta-L-glucofuranose |
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 | | YF8 | | 表記: | N-[8-(4-{[(1R,3R,4S)-4-(4-chlorophenyl)-1-methyl-3-{[4-(4-{[4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-(trifluoromethanesulfonyl)benzene-1-sulfonyl]carbamoyl}phenyl)piperazin-1-yl]methyl}cyclohexyl]methyl}piperazin-1-yl)-8-oxooctanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide | | 組成式: | C82 H104 Cl F3 N11 O11 S4 | | SMILES: | O=S(=O)(c1cc(ccc1NC(CSc1ccccc1)CCN1CCOCC1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)CC=1CC(C)(CCC=1c1ccc(Cl)cc1)CN1CCN(CC1)C(=O)CCCCCCC(=O)NC(C(=O)N1CC(O)CC1C(=O)NC(C)c1ccc(cc1)c1scnc1C)C(C)(C)C)C(F)(F)F | | InChi: | InChI=1S/C82H105ClF3N11O11S4/c1-56(58-18-20-60(21-19-58)75-57(2)87-55-110-75)88-78(102)71-48-66(98)52-97(71)79(103)76(80(3,4)5)90-73(99)16-12-7-8-13-17-74(100)96-42-38-94(39-43-96)54-81(6)34-32-69(59-22-26-63(83)27-23-59)62(50-81)51-93-36-40-95(41-37-93)65-28-24-61(25-29-65)77(101)91-112(106,107)68-30-31-70(72(49-68)111(104,105)82(84,85)86)89-64(33-35-92-44-46-108-47-45-92)53-109-67-14-10-9-11-15-67/h9-11,14-15,18-31,49,55-56,64,66,71,76,89,98H,7-8,12-13,16-17,32-48,50-54H2,1-6H3,(H,88,102)(H,90,99)(H,91,101)/t56-,64+,66+,71-,76+,81+/m0/s1 | | 定義日: | 2023-01-26 | | 最終更新日: | 2024-04-05 | | 公開日: | 2024-04-10 | | 識別子（ID）: | N-[8-(4-{[(4R)-4'-chloro-4-methyl-6-{[4-(4-{[4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-(trifluoromethanesulfonyl)benzene-1-sulfonyl]carbamoyl}phenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro[1,1'-biphenyl]-4-yl]methyl}piperazin-1-yl)-8-oxooctanoyl]-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide |
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 | | YFH | | 表記: | N-({4-[2-(4-{[(4R)-4'-chloro-4-methyl-6-{[4-(4-{[4-{[(2R)-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(phenylsulfanyl)butan-2-yl]amino}-3-(trifluoromethanesulfonyl)benzene-1-sulfonyl]carbamoyl}phenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro[1,1'-biphenyl]-4-yl]methyl}piperazin-1-yl)-2-oxoethyl]piperazin-1-yl}acetyl)-3-methyl-L-valyl-(4S)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide | | 組成式: | C83 H105 Cl F3 N13 O11 S4 | | SMILES: | O=S(=O)(c1cc(ccc1NC(CSc1ccccc1)CCN1CC2CC1CO2)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)CC=1CC(C)(CCC=1c1ccc(Cl)cc1)CN1CCN(CC1)C(=O)CN1CCN(CC1)CC(=O)NC(C(=O)N1CC(O)CC1C(=O)NC(C)c1ccc(cc1)c1scnc1C)C(C)(C)C)C(F)(F)F | | InChi: | InChI=1S/C83H105ClF3N13O11S4/c1-55(57-12-14-59(15-13-57)76-56(2)88-54-113-76)89-79(105)72-43-66(101)47-100(72)80(106)77(81(3,4)5)91-74(102)49-94-30-32-95(33-31-94)50-75(103)98-40-36-96(37-41-98)53-82(6)28-26-70(58-16-20-62(84)21-17-58)61(45-82)46-93-34-38-97(39-35-93)64-22-18-60(19-23-64)78(104)92-115(109,110)69-24-25-71(73(44-69)114(107,108)83(85,86)87)90-63(52-112-68-10-8-7-9-11-68)27-29-99-48-67-42-65(99)51-111-67/h7-25,44,54-55,63,65-67,72,77,90,101H,26-43,45-53H2,1-6H3,(H,89,105)(H,91,102)(H,92,104)/t55-,63+,65+,66-,67+,72-,77+,82+/m0/s1 | | 定義日: | 2023-01-26 | | 最終更新日: | 2024-04-05 | | 公開日: | 2024-04-10 | | 識別子（ID）: | N-({4-[2-(4-{[(4R)-4'-chloro-4-methyl-6-{[4-(4-{[4-{[(2R)-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(phenylsulfanyl)butan-2-yl]amino}-3-(trifluoromethanesulfonyl)benzene-1-sulfonyl]carbamoyl}phenyl)piperazin-1-yl]methyl}-2,3,4,5-tetrahydro[1,1'-biphenyl]-4-yl]methyl}piperazin-1-yl)-2-oxoethyl]piperazin-1-yl}acetyl)-3-methyl-L-valyl-(4S)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide |
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 | | A1H69 | | 表記: | [(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate | | 組成式: | C21 H35 N O4 S | | SMILES: | CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](N)(=O)=O | | InChi: | InChI=1S/C21H35NO4S/c1-13(23)17-6-7-18-16-5-4-14-12-15(26-27(22,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3,(H2,22,24,25)/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1 | | 定義日: | 2024-03-28 | | 最終更新日: | 2024-04-05 | | 公開日: | 2024-04-10 | | 識別子（ID）: | [(3~{R},5~{R},8~{R},9~{S},10~{S},13~{S},14~{S},17~{S})-17-ethanoyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] sulfamate |
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 | | A1HZ2 | | 表記: | (5~{S})-3-(2,3,4-trimethoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione | | 組成式: | C16 H18 N2 O6 | | SMILES: | COc1ccc(C2=NO[C]3(CCC(=O)NC3=O)C2)c(OC)c1OC | | InChi: | InChI=1S/C16H18N2O6/c1-21-11-5-4-9(13(22-2)14(11)23-3)10-8-16(24-18-10)7-6-12(19)17-15(16)20/h4-5H,6-8H2,1-3H3,(H,17,19,20)/t16-/m0/s1 | | 定義日: | 2023-12-12 | | 最終更新日: | 2024-04-05 | | 公開日: | 2024-04-10 | | 識別子（ID）: | (5~{S})-3-(2,3,4-trimethoxyphenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione |
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 | | A1HZ3 | | 表記: | (5~{S})-3-(2-nitrophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione | | 組成式: | C13 H11 N3 O5 | | SMILES: | O=C1CC[C]2(CC(=NO2)c3ccccc3[N](=O)=O)C(=O)N1 | | InChi: | InChI=1S/C13H11N3O5/c17-11-5-6-13(12(18)14-11)7-9(15-21-13)8-3-1-2-4-10(8)16(19)20/h1-4H,5-7H2,(H,14,17,18)/t13-/m0/s1 | | 定義日: | 2023-12-12 | | 最終更新日: | 2024-04-05 | | 公開日: | 2024-04-10 | | 識別子（ID）: | (5~{S})-3-(2-nitrophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione |
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