 | | WXC | | 表記: | 2-azanyl-7,8-dihydro-6~{H}-quinazolin-5-one | | 組成式: | C8 H9 N3 O | | SMILES: | Nc1ncc2C(=O)CCCc2n1 | | InChi: | InChI=1S/C8H9N3O/c9-8-10-4-5-6(11-8)2-1-3-7(5)12/h4H,1-3H2,(H2,9,10,11) | | 定義日: | 2023-05-22 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | 2-azanyl-7,8-dihydro-6~{H}-quinazolin-5-one |
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 | | YDL | | 表記: | N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide | | 組成式: | C21 H32 F3 N5 O5 | | SMILES: | FC(F)(F)C1CC(C(=O)NC(C=N)CC2CCNC2=O)N(C1)C(=O)C(NC(=O)OC)C(C)(C)C | | InChi: | InChI=1S/C21H32F3N5O5/c1-20(2,3)15(28-19(33)34-4)18(32)29-10-12(21(22,23)24)8-14(29)17(31)27-13(9-25)7-11-5-6-26-16(11)30/h9,11-15,25H,5-8,10H2,1-4H3,(H,26,30)(H,27,31)(H,28,33)/t11-,12+,13-,14-,15+/m0/s1 | | 別名: | Ibuzatrelvir, bound form | | 定義日: | 2023-12-01 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | N-(methoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-(trifluoromethyl)-L-prolinamide |
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 | | Q6R | | 表記: | (R)-2-((R)-((R)-2-amino-2-phenylacetamido)(carboxy)methyl)-5-chloro-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | | 組成式: | C15 H16 Cl N3 O5 S | | SMILES: | N[CH](C(=O)N[CH]([CH]1NC(=C(Cl)CS1)C(O)=O)C(O)=O)c2ccccc2 | | InChi: | InChI=1S/C15H16ClN3O5S/c16-8-6-25-13(19-10(8)14(21)22)11(15(23)24)18-12(20)9(17)7-4-2-1-3-5-7/h1-5,9,11,13,19H,6,17H2,(H,18,20)(H,21,22)(H,23,24)/t9-,11+,13-/m1/s1 | | 別名: | cefaclor | | 定義日: | 2023-03-24 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | (2~{R})-2-[(1~{R})-1-[[(2~{R})-2-azanyl-2-phenyl-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-chloranyl-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid |
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 | | YFW | | 表記: | 2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethan-1-amine | | 組成式: | C13 H18 N2 O | | SMILES: | CN(C)CCc1c[NH]c2ccc(cc21)OC | | InChi: | InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3 | | 定義日: | 2023-01-27 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | 2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethan-1-amine |
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 | | XEK | | 表記: | (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione | | 組成式: | C28 H19 Cl2 F N4 O4 | | SMILES: | O=C1NC(=O)N(C)C=C1C=1C=C(c2cc(OCc3ccccc3Cl)c(F)c(Cl)c2)C(=O)N(C=1)c1cccnc1 | | InChi: | InChI=1S/C28H19Cl2FN4O4/c1-34-14-21(26(36)33-28(34)38)18-9-20(27(37)35(13-18)19-6-4-8-32-12-19)17-10-23(30)25(31)24(11-17)39-15-16-5-2-3-7-22(16)29/h2-14H,15H2,1H3,(H,33,36,38) | | 定義日: | 2023-10-31 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | (5P)-5-[(1P,3M,3'P)-3-{3-chloro-5-[(2-chlorophenyl)methoxy]-4-fluorophenyl}-2-oxo-2H-[1,3'-bipyridin]-5-yl]-1-methylpyrimidine-2,4(1H,3H)-dione |
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 | | YGH | | 表記: | 4-fluoro-5-methoxy-3-[2-(pyrrolidin-1-yl)ethyl]-1H-indole | | 組成式: | C15 H19 F N2 O | | SMILES: | COc1ccc2[NH]cc(CCN3CCCC3)c2c1F | | InChi: | InChI=1S/C15H19FN2O/c1-19-13-5-4-12-14(15(13)16)11(10-17-12)6-9-18-7-2-3-8-18/h4-5,10,17H,2-3,6-9H2,1H3 | | 定義日: | 2023-01-28 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | 4-fluoro-5-methoxy-3-[2-(pyrrolidin-1-yl)ethyl]-1H-indole |
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 | | YGO | | 表記: | (1P)-N-(5-tert-butyl-2-{[(3R)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide | | 組成式: | C28 H38 N4 O4 | | SMILES: | CC(C)(C)c1cc(NC(=O)c2nnn(c3cc(ccc3OC)OC)c2C)c(OC(CC)CCC)cc1 | | InChi: | InChI=1S/C28H38N4O4/c1-9-11-20(10-2)36-24-14-12-19(28(4,5)6)16-22(24)29-27(33)26-18(3)32(31-30-26)23-17-21(34-7)13-15-25(23)35-8/h12-17,20H,9-11H2,1-8H3,(H,29,33)/t20-/m1/s1 | | 定義日: | 2023-06-14 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | (1P)-N-(5-tert-butyl-2-{[(3R)-hexan-3-yl]oxy}phenyl)-1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide |
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 | | XIR | | 表記: | (4P)-4-{(3M)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-3H-imidazo[4,5-b]pyridin-5-yl}pyridin-2-amine | | 組成式: | C23 H24 F N7 | | SMILES: | CN1CCN(CC1)c1ccc(cc1F)n1c2nc(ccc2nc1C)c1ccnc(N)c1 | | InChi: | InChI=1S/C23H24FN7/c1-15-27-20-5-4-19(16-7-8-26-22(25)13-16)28-23(20)31(15)17-3-6-21(18(24)14-17)30-11-9-29(2)10-12-30/h3-8,13-14H,9-12H2,1-2H3,(H2,25,26) | | 定義日: | 2023-06-07 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | (4P)-4-{(3M)-3-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-2-methyl-3H-imidazo[4,5-b]pyridin-5-yl}pyridin-2-amine |
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 | | YLX | | 表記: | Buspirone | | 組成式: | C21 H31 N5 O2 | | SMILES: | O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1 | | InChi: | InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2 | | 別名: | Buspirone | | 定義日: | 2023-02-09 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | 8-{4-[4-(pyrimidin-2-yl)piperazin-1-yl]butyl}-8-azaspiro[4.5]decane-7,9-dione |
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 | | USR | | 表記: | methyl 3-O-[3,5-dideoxy-5-(2-hydroxyacetamido)-L-glycero-alpha-D-gulo-non-2-ulopyranonosyl]-beta-D-talopyranoside | | 組成式: | C18 H31 N O15 | | SMILES: | OCC(O)C(O)C1OC(OC2C(O)C(OC)OC(CO)C2O)(CC(O)C1NC(=O)CO)C(=O)O | | InChi: | InChI=1S/C18H31NO15/c1-31-16-13(28)15(12(27)8(4-21)32-16)34-18(17(29)30)2-6(23)10(19-9(25)5-22)14(33-18)11(26)7(24)3-20/h6-8,10-16,20-24,26-28H,2-5H2,1H3,(H,19,25)(H,29,30)/t6-,7-,8+,10+,11+,12-,13-,14+,15-,16+,18-/m0/s1 | | 定義日: | 2023-09-06 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | methyl 3-O-[3,5-dideoxy-5-(2-hydroxyacetamido)-L-glycero-alpha-D-gulo-non-2-ulopyranonosyl]-beta-D-talopyranoside |
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 | | W4I | | 表記: | [(2~{S})-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate | | 組成式: | C53 H82 O15 | | SMILES: | CCC=CCC=CCC=CCC=CCCCCC(=O)O[CH](CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O)COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC | | InChi: | InChI=1S/C53H82O15/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-44(55)63-38-41(66-45(56)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)39-64-52-51(62)49(60)47(58)43(68-52)40-65-53-50(61)48(59)46(57)42(37-54)67-53/h5-8,11-14,17-19,21-23,26-29,41-43,46-54,57-62H,3-4,9-10,15-16,20,24-25,30-40H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t41-,42-,43-,46+,47+,48+,49+,50-,51-,52-,53+/m1/s1 | | 定義日: | 2023-04-27 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | [(2~{S})-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate |
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 | | W4O | | 表記: | [(2~{S})-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate | | 組成式: | C51 H80 O15 | | SMILES: | CCC=CCC=CCC=CCC=CCCCCC(=O)OC[CH](CO[CH]1O[CH](CO[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCC=CCC=CCC=CCC=CCC | | InChi: | InChI=1S/C51H80O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h5-8,11-14,17-20,23-26,39-41,44-52,55-60H,3-4,9-10,15-16,21-22,27-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1 | | 定義日: | 2023-04-27 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | [(2~{S})-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate |
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 | | UG3 | | 表記: | bis[oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate | | 組成式: | H7 O16 P5 | | SMILES: | O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O | | InChi: | InChI=1S/H7O16P5/c1-17(2,3)13-19(7,8)15-21(11,12)16-20(9,10)14-18(4,5)6/h(H,7,8)(H,9,10)(H,11,12)(H2,1,2,3)(H2,4,5,6) | | 定義日: | 2023-05-29 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | bis[oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate |
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 | | Y5I | | 表記: | 3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid | | 組成式: | C21 H20 F2 N2 O4 S | | SMILES: | Cc1sc(nn1)c2ccc(OCCCOc3ccc(CCC(O)=O)c(F)c3)c(F)c2 | | InChi: | InChI=1S/C21H20F2N2O4S/c1-13-24-25-21(30-13)15-4-7-19(18(23)11-15)29-10-2-9-28-16-6-3-14(17(22)12-16)5-8-20(26)27/h3-4,6-7,11-12H,2,5,8-10H2,1H3,(H,26,27) | | 定義日: | 2023-06-12 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | 3-[2-fluoranyl-4-[3-[2-fluoranyl-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]propoxy]phenyl]propanoic acid |
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 | | W6E | | 表記: | 7-(1~{H}-1,2,3-triazol-5-yl)quinazolin-2-amine | | 組成式: | C10 H8 N6 | | SMILES: | Nc1ncc2ccc(cc2n1)c3[nH]nnc3 | | InChi: | InChI=1S/C10H8N6/c11-10-12-4-7-2-1-6(3-8(7)14-10)9-5-13-16-15-9/h1-5H,(H2,11,12,14)(H,13,15,16) | | 定義日: | 2023-05-09 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | 7-(1~{H}-1,2,3-triazol-5-yl)quinazolin-2-amine |
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 | | AIE | | 表記: | 3-ethanoyl-N-phenyl-benzamide | | 組成式: | C15 H13 N O2 | | SMILES: | CC(=O)c1cccc(c1)C(=O)Nc2ccccc2 | | InChi: | InChI=1S/C15H13NO2/c1-11(17)12-6-5-7-13(10-12)15(18)16-14-8-3-2-4-9-14/h2-10H,1H3,(H,16,18) | | 別名: | AKOS000277907 | | 定義日: | 2023-05-16 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | 3-ethanoyl-~{N}-phenyl-benzamide |
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 | | W6T | | 表記: | quinazolin-2-amine | | 組成式: | C8 H7 N3 | | SMILES: | Nc1ncc2ccccc2n1 | | InChi: | InChI=1S/C8H7N3/c9-8-10-5-6-3-1-2-4-7(6)11-8/h1-5H,(H2,9,10,11) | | 定義日: | 2023-05-09 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | quinazolin-2-amine |
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 | | QTN | | 表記: | (3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-chloranyl-5-[4-[4-[[dimethyl(oxidanyl)-$l^{4}-sulfanyl]amino]phenyl]phenyl]-3~{H}-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol | | 組成式: | C26 H27 Cl N4 O5 S | | SMILES: | C[S](C)(O)Nc1ccc(cc1)c2ccc(cc2)c3nc4[nH]c(O[CH]5CO[CH]6[CH](O)CO[CH]56)nc4cc3Cl | | InChi: | InChI=1S/C26H27ClN4O5S/c1-37(2,33)31-17-9-7-15(8-10-17)14-3-5-16(6-4-14)22-18(27)11-19-25(29-22)30-26(28-19)36-21-13-35-23-20(32)12-34-24(21)23/h3-11,20-21,23-24,31-33H,12-13H2,1-2H3,(H,28,29,30)/t20-,21-,23-,24-/m1/s1 | | 定義日: | 2020-08-07 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | (3~{R},3~{a}~{R},6~{R},6~{a}~{R})-6-[[6-chloranyl-5-[4-[4-[[dimethyl(oxidanyl)-$l^{4}-sulfanyl]amino]phenyl]phenyl]-3~{H}-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-3-ol |
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 | | AJF | | 表記: | methyl (2S)-2-[(3-ethanoylphenyl)carbonylamino]-3-phenyl-propanoate | | 組成式: | C19 H19 N O4 | | SMILES: | COC(=O)[CH](Cc1ccccc1)NC(=O)c2cccc(c2)C(C)=O | | InChi: | InChI=1S/C19H19NO4/c1-13(21)15-9-6-10-16(12-15)18(22)20-17(19(23)24-2)11-14-7-4-3-5-8-14/h3-10,12,17H,11H2,1-2H3,(H,20,22)/t17-/m0/s1 | | 定義日: | 2023-05-16 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | methyl (2~{S})-2-[(3-ethanoylphenyl)carbonylamino]-3-phenyl-propanoate |
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 | | AO0 | | 表記: | 1-[3-(diphenoxyphosphorylamino)phenyl]ethanone | | 組成式: | C20 H18 N O4 P | | SMILES: | CC(=O)c1cccc(N[P](=O)(Oc2ccccc2)Oc3ccccc3)c1 | | InChi: | InChI=1S/C20H18NO4P/c1-16(22)17-9-8-10-18(15-17)21-26(23,24-19-11-4-2-5-12-19)25-20-13-6-3-7-14-20/h2-15H,1H3,(H,21,23) | | 定義日: | 2023-05-16 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | 1-[3-(diphenoxyphosphorylamino)phenyl]ethanone |
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 | | IRY | | 表記: | [(2~{S})-2,3-bis(oxidanyl)propyl] 8-hexylselanyloctanoate | | 組成式: | C17 H34 O4 Se | | SMILES: | CCCCCC[Se]CCCCCCCC(=O)OC[CH](O)CO | | InChi: | InChI=1S/C17H34O4Se/c1-2-3-4-9-12-22-13-10-7-5-6-8-11-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3/t16-/m0/s1 | | 定義日: | 2023-08-03 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | [(2~{S})-2,3-bis(oxidanyl)propyl] 8-hexylselanyloctanoate |
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 | | KW0 | | 表記: | (2~{S})-2-azanyl-3-[[(2~{R})-1-ethoxy-3-[(~{Z})-octadec-9-enoyl]oxy-propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propanoic acid | | 組成式: | C26 H50 N O9 P | | SMILES: | CCCCCCCCC=CCCCCCCCC(=O)OC[CH](COCC)O[P](O)(=O)OC[CH](N)C(O)=O | | InChi: | InChI=1S/C26H50NO9P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)34-21-23(20-33-4-2)36-37(31,32)35-22-24(27)26(29)30/h11-12,23-24H,3-10,13-22,27H2,1-2H3,(H,29,30)(H,31,32)/b12-11-/t23-,24+/m1/s1 | | 定義日: | 2022-10-20 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | (2~{S})-2-azanyl-3-[[(2~{R})-1-ethoxy-3-[(~{Z})-octadec-9-enoyl]oxy-propan-2-yl]oxy-oxidanyl-phosphoryl]oxy-propanoic acid |
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 | | WGH | | 表記: | [3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-4-iodanyl-1-benzofuran-3-yl)methanone | | 組成式: | C17 H11 I3 O3 | | SMILES: | CCc1oc2cccc(I)c2c1C(=O)c3cc(I)c(O)c(I)c3 | | InChi: | InChI=1S/C17H11I3O3/c1-2-12-15(14-9(18)4-3-5-13(14)23-12)16(21)8-6-10(19)17(22)11(20)7-8/h3-7,22H,2H2,1H3 | | 定義日: | 2023-10-03 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | [3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-4-iodanyl-1-benzofuran-3-yl)methanone |
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 | | WGJ | | 表記: | [4,7-bis(chloranyl)-2-ethyl-1-benzofuran-3-yl]-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]methanone | | 組成式: | C17 H10 Cl2 I2 O3 | | SMILES: | CCc1oc2c(Cl)ccc(Cl)c2c1C(=O)c3cc(I)c(O)c(I)c3 | | InChi: | InChI=1S/C17H10Cl2I2O3/c1-2-12-14(13-8(18)3-4-9(19)17(13)24-12)15(22)7-5-10(20)16(23)11(21)6-7/h3-6,23H,2H2,1H3 | | 定義日: | 2023-10-03 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | [4,7-bis(chloranyl)-2-ethyl-1-benzofuran-3-yl]-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]methanone |
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 | | MWH | | 表記: | 4-[4-[(2~{S})-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide | | 組成式: | C42 H39 Cl N6 O7 S | | SMILES: | [O-][N+](=O)c1cc(ccc1NCC2CCOCC2)[S](=O)(=O)NC(=O)c3ccc(cc3Oc4cnc5[nH]ccc5c4)c6ccc(cc6)N7CCC[CH]7c8ccccc8Cl | | InChi: | InChI=1S/C42H39ClN6O7S/c43-36-5-2-1-4-34(36)38-6-3-19-48(38)31-10-7-28(8-11-31)29-9-13-35(40(23-29)56-32-22-30-15-18-44-41(30)46-26-32)42(50)47-57(53,54)33-12-14-37(39(24-33)49(51)52)45-25-27-16-20-55-21-17-27/h1-2,4-5,7-15,18,22-24,26-27,38,45H,3,6,16-17,19-21,25H2,(H,44,46)(H,47,50)/t38-/m0/s1 | | 定義日: | 2023-01-05 | | 最終更新日: | 2024-05-10 | | 公開日: | 2024-05-15 | | 識別子（ID）: | 4-[4-[(2~{S})-2-(2-chlorophenyl)pyrrolidin-1-yl]phenyl]-~{N}-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide |
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