| IGQ | 表記: | (7~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide | 組成式: | C16 H16 N2 O2 | SMILES: | O=C(Nc1noc2CCCCc12)[CH]3Cc4ccccc34 | InChi: | InChI=1S/C16H16N2O2/c19-16(13-9-10-5-1-2-6-11(10)13)17-15-12-7-3-4-8-14(12)20-18-15/h1-2,5-6,13H,3-4,7-9H2,(H,17,18,19)/t13-/m1/s1 | 定義日: | 2022-03-18 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | (7~{R})-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide |
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| K9G | 表記: | [(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] octadec-9-enoate | 組成式: | C42 H83 N O8 P | SMILES: | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC | InChi: | InChI=1S/C42H83NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3,(H,46,47)/t40-/m1/s1 | 定義日: | 2018-11-13 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | [(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] octadec-9-enoate |
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| B8Z | 表記: | ~{N}-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[(4-fluoranylphenoxy)methyl]-1,3-thiazole-4-carboxamide | 組成式: | C20 H16 F N3 O4 S2 | SMILES: | COc1cc2sc(NC(=O)c3csc(COc4ccc(F)cc4)n3)nc2cc1OC | InChi: | InChI=1S/C20H16FN3O4S2/c1-26-15-7-13-17(8-16(15)27-2)30-20(23-13)24-19(25)14-10-29-18(22-14)9-28-12-5-3-11(21)4-6-12/h3-8,10H,9H2,1-2H3,(H,23,24,25) | 定義日: | 2022-03-26 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | ~{N}-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[(4-fluoranylphenoxy)methyl]-1,3-thiazole-4-carboxamide |
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| LW0 | 表記: | 3-fluoro-N-[(1R,3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]benzamide | 組成式: | C17 H14 F N5 O | SMILES: | Fc1cccc(c1)C(=O)NC1CC(c2nnn[NH]2)c2ccccc12 | InChi: | InChI=1S/C17H14FN5O/c18-11-5-3-4-10(8-11)17(24)19-15-9-14(16-20-22-23-21-16)12-6-1-2-7-13(12)15/h1-8,14-15H,9H2,(H,19,24)(H,20,21,22,23)/t14-,15+/m0/s1 | 定義日: | 2022-03-08 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | 3-fluoro-N-[(1R,3S)-3-(1H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]benzamide |
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| LZN | 表記: | 6-[(cyclopropanecarbonyl)amino]-4-{[(4M)-3-methoxy-4-(1-methyl-1H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}-N-methylpyridazine-3-carboxamide | 組成式: | C19 H21 N9 O3 | SMILES: | Cn1cnc(n1)c1ccnc(Nc2cc(NC(=O)C3CC3)nnc2C(=O)NC)c1OC | InChi: | InChI=1S/C19H21N9O3/c1-20-19(30)14-12(8-13(25-26-14)24-18(29)10-4-5-10)23-17-15(31-3)11(6-7-21-17)16-22-9-28(2)27-16/h6-10H,4-5H2,1-3H3,(H,20,30)(H2,21,23,24,25,29) | 定義日: | 2022-03-09 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | 6-[(cyclopropanecarbonyl)amino]-4-{[(4M)-3-methoxy-4-(1-methyl-1H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}-N-methylpyridazine-3-carboxamide |
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| OE3 | 表記: | ~{N}-[(1-ethyl-4-methyl-2-oxidanylidene-quinolin-6-yl)methyl]benzenesulfonamide | 組成式: | C19 H20 N2 O3 S | SMILES: | CCN1C(=O)C=C(C)c2cc(CN[S](=O)(=O)c3ccccc3)ccc12 | InChi: | InChI=1S/C19H20N2O3S/c1-3-21-18-10-9-15(12-17(18)14(2)11-19(21)22)13-20-25(23,24)16-7-5-4-6-8-16/h4-12,20H,3,13H2,1-2H3 | 定義日: | 2022-09-06 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | ~{N}-[(1-ethyl-4-methyl-2-oxidanylidene-quinolin-6-yl)methyl]benzenesulfonamide |
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| OTI | 表記: | 3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid | 組成式: | C29 H35 F N6 O5 S | SMILES: | CCOC(=O)C1=C(CN2CCN3[CH](C2)CN(CC(C)(C)C(O)=O)C3=O)NC(=N[CH]1c4cccc(F)c4C)c5sccn5 | InChi: | InChI=1S/C29H35FN6O5S/c1-5-41-26(37)22-21(15-34-10-11-36-18(13-34)14-35(28(36)40)16-29(3,4)27(38)39)32-24(25-31-9-12-42-25)33-23(22)19-7-6-8-20(30)17(19)2/h6-9,12,18,23H,5,10-11,13-16H2,1-4H3,(H,32,33)(H,38,39)/t18-,23?/m0/s1 | 別名: | Linvencorvir | 定義日: | 2023-02-10 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | 3-[(8~{a}~{S})-7-[[5-ethoxycarbonyl-4-(3-fluoranyl-2-methyl-phenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxidanylidene-5,6,8,8~{a}-tetrahydro-1~{H}-imidazo[1,5-a]pyrazin-2-yl]-2,2-dimethyl-propanoic acid |
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| 7IX | 表記: | (1R,2S,4R)-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-[methyl-[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol | 組成式: | C27 H29 F3 N6 O3 S | SMILES: | COc1cc(nnc1OC)c2ccc(CN[CH]3C[CH](O)[CH](C3)N(C)c4ncnc5sc(CC(F)(F)F)cc45)cc2 | InChi: | InChI=1S/C27H29F3N6O3S/c1-36(24-19-10-18(12-27(28,29)30)40-26(19)33-14-32-24)21-8-17(9-22(21)37)31-13-15-4-6-16(7-5-15)20-11-23(38-2)25(39-3)35-34-20/h4-7,10-11,14,17,21-22,31,37H,8-9,12-13H2,1-3H3/t17-,21+,22-/m1/s1 | 定義日: | 2022-02-21 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | (1~{R},2~{S},4~{R})-4-[[4-(5,6-dimethoxypyridazin-3-yl)phenyl]methylamino]-2-[methyl-[6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol |
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| 7PO | 表記: | hexacosanoic acid | 組成式: | C26 H52 O2 | SMILES: | CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O | InChi: | InChI=1S/C26H52O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(27)28/h2-25H2,1H3,(H,27,28) | 定義日: | 2022-02-22 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | hexacosanoic acid |
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| 7TT | 表記: | Tetraphosphate | 組成式: | H6 O13 P4 | SMILES: | O[P](O)(=O)O[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O | InChi: | InChI=1S/H6O13P4/c1-14(2,3)11-16(7,8)13-17(9,10)12-15(4,5)6/h(H,7,8)(H,9,10)(H2,1,2,3)(H2,4,5,6) | 別名: | [oxidanyl(phosphonooxy)phosphoryl] phosphono hydrogen phosphate | 定義日: | 2021-09-01 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | [oxidanyl(phosphonooxy)phosphoryl] phosphono hydrogen phosphate |
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| JN9 | 表記: | 1-[(5R,8R,15S,18S)-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(1H-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine | 組成式: | C42 H60 N10 O5 | SMILES: | NCCCC[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)Cc4cccc(CNC(=O)[CH](CC5CCCCC5)NC(=O)[CH](CCCCNC1=O)NC(N)=N)c4 | InChi: | InChI=1S/C42H60N10O5/c43-19-8-6-17-33-38(54)46-20-9-7-18-34(52-42(44)45)40(56)51-35(22-27-11-2-1-3-12-27)39(55)48-25-29-14-10-13-28(21-29)23-37(53)49-36(41(57)50-33)24-30-26-47-32-16-5-4-15-31(30)32/h4-5,10,13-16,21,26-27,33-36,47H,1-3,6-9,11-12,17-20,22-25,43H2,(H,46,54)(H,48,55)(H,49,53)(H,50,57)(H,51,56)(H4,44,45,52)/t33-,34+,35+,36-/m0/s1 | 別名: | (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA
N-3,4-DIOL | 定義日: | 2022-05-06 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | 1-[(5~{R},8~{R},15~{S},18~{S})-15-(4-azanylbutyl)-5-(cyclohexylmethyl)-18-(1~{H}-indol-3-ylmethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine |
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| JQ9 | 表記: | 8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione | 組成式: | C20 H24 N4 O4 | SMILES: | CCN1C(=O)N(CC)c2nc(C=Cc3ccc(OC)c(OC)c3)n(C)c2C1=O | InChi: | InChI=1S/C20H24N4O4/c1-6-23-18-17(19(25)24(7-2)20(23)26)22(3)16(21-18)11-9-13-8-10-14(27-4)15(12-13)28-5/h8-12H,6-7H2,1-5H3/b11-9+ | 別名: | istradefylline | 定義日: | 2022-08-25 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | 8-[(~{E})-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-diethyl-7-methyl-purine-2,6-dione |
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| JQR | 表記: | ~{N}-[4-(furan-2-yl)-5-(oxan-4-ylcarbonyl)-1,3-thiazol-2-yl]-6-methyl-pyridine-3-carboxamide | 組成式: | C20 H19 N3 O4 S | SMILES: | Cc1ccc(cn1)C(=O)Nc2sc(C(=O)C3CCOCC3)c(n2)c4occc4 | InChi: | InChI=1S/C20H19N3O4S/c1-12-4-5-14(11-21-12)19(25)23-20-22-16(15-3-2-8-27-15)18(28-20)17(24)13-6-9-26-10-7-13/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,22,23,25) | 定義日: | 2022-08-25 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | ~{N}-[4-(furan-2-yl)-5-(oxan-4-ylcarbonyl)-1,3-thiazol-2-yl]-6-methyl-pyridine-3-carboxamide |
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| Q83 | 表記: | 7-(6-nitro-2,3-dihydroindol-1-yl)-7-oxidanylidene-heptanoic acid | 組成式: | C15 H18 N2 O5 | SMILES: | OC(=O)CCCCCC(=O)N1CCc2ccc(cc12)[N](=O)=O | InChi: | InChI=1S/C15H18N2O5/c18-14(4-2-1-3-5-15(19)20)16-9-8-11-6-7-12(17(21)22)10-13(11)16/h6-7,10H,1-5,8-9H2,(H,19,20) | 定義日: | 2022-10-14 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | 7-(6-nitro-2,3-dihydroindol-1-yl)-7-oxidanylidene-heptanoic acid |
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| QNX | 表記: | [(2~{S})-3-(1~{H}-imidazol-4-yl)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propyl] dihydrogen phosphate | 組成式: | C14 H22 N4 O9 P2 | SMILES: | Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CO[P](O)(O)=O)Cc2c[nH]cn2)c1O | InChi: | InChI=1S/C14H22N4O9P2/c1-9-14(19)13(10(3-16-9)6-26-28(20,21)22)5-17-12(7-27-29(23,24)25)2-11-4-15-8-18-11/h3-4,8,12,17,19H,2,5-7H2,1H3,(H,15,18)(H2,20,21,22)(H2,23,24,25)/t12-/m0/s1 | 定義日: | 2022-11-09 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | [(2~{S})-3-(1~{H}-imidazol-4-yl)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]propyl] dihydrogen phosphate |
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| R3Q | 表記: | [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetyloxy-10,14,16,16-tetramethyl-1,9,15-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate | 組成式: | C31 H38 O11 | SMILES: | CC(=O)O[CH]1C(=O)[C]2(C)[CH](O)C[CH]3OC[C]3(OC(C)=O)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](O)C(=C1C5(C)C)C | InChi: | InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 | 別名: | Baccatin III | 定義日: | 2020-08-31 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetyloxy-10,14,16,16-tetramethyl-1,9,15-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate |
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| R3T | 表記: | [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-(2-bromanylethanoylamino)-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate | 組成式: | C40 H46 Br N O13 | SMILES: | CC(=O)O[C]12CO[CH]1C[CH](O)[C]3(C)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](OC(=O)[CH](O)[CH](NC(=O)CBr)c6ccccc6)C(=C([CH](O)C3=O)C5(C)C)C | InChi: | InChI=1S/C40H46BrNO13/c1-20-24(53-36(50)31(47)29(42-27(45)18-41)22-12-8-6-9-13-22)17-40(51)34(54-35(49)23-14-10-7-11-15-23)32-38(5,33(48)30(46)28(20)37(40,3)4)25(44)16-26-39(32,19-52-26)55-21(2)43/h6-15,24-26,29-32,34,44,46-47,51H,16-19H2,1-5H3,(H,42,45)/t24-,25-,26+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1 | 定義日: | 2020-08-31 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-(2-bromanylethanoylamino)-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate |
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| R42 | 表記: | [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-[(4-methoxy-2-methylidene-4-oxidanylidene-butanoyl)amino]-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate | 組成式: | C44 H51 N O15 | SMILES: | COC(=O)CC(=C)C(=O)N[CH]([CH](O)C(=O)O[CH]1C[C]2(O)[CH](OC(=O)c3ccccc3)[CH]4[C](C)([CH](O)C[CH]5OC[C]45OC(C)=O)C(=O)[CH](O)C(=C1C)C2(C)C)c6ccccc6 | InChi: | InChI=1S/C44H51NO15/c1-22(18-30(48)56-7)38(52)45-32(25-14-10-8-11-15-25)34(50)40(54)58-27-20-44(55)37(59-39(53)26-16-12-9-13-17-26)35-42(6,36(51)33(49)31(23(27)2)41(44,4)5)28(47)19-29-43(35,21-57-29)60-24(3)46/h8-17,27-29,32-35,37,47,49-50,55H,1,18-21H2,2-7H3,(H,45,52)/t27-,28-,29+,32-,33+,34+,35-,37-,42+,43-,44+/m0/s1 | 定義日: | 2020-08-31 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-[(4-methoxy-2-methylidene-4-oxidanylidene-butanoyl)amino]-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate |
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| RHR | 表記: | (2S)-3-{[(3R,7S,11S,15S)-3,7,11,15,19-pentamethylicosyl]oxy}-2-{[(2R,6S,10S,14R)-2,6,10,14,18-pentamethylnonadecyl]oxy}propyl dihydrogen phosphate | 組成式: | C52 H107 O6 P | SMILES: | CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCOCC(OCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C)COP(O)(=O)O | InChi: | InChI=1S/C52H107O6P/c1-42(2)21-13-23-44(5)25-15-27-46(7)29-17-31-48(9)33-19-35-50(11)37-38-56-40-52(41-58-59(53,54)55)57-39-51(12)36-20-34-49(10)32-18-30-47(8)28-16-26-45(6)24-14-22-43(3)4/h42-52H,13-41H2,1-12H3,(H2,53,54,55)/t44-,45+,46-,47-,48-,49-,50+,51+,52-/m0/s1 | 定義日: | 2022-06-23 | 最終更新日: | 2023-03-17 | 公開日: | 2023-03-22 | 識別子(ID): | (2S)-3-{[(3R,7S,11S,15S)-3,7,11,15,19-pentamethylicosyl]oxy}-2-{[(2R,6S,10S,14R)-2,6,10,14,18-pentamethylnonadecyl]oxy}propyl dihydrogen phosphate |
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| VA0 | 表記: | Rifamycin S | 組成式: | C37 H45 N O12 | SMILES: | CC(=O)OC1C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C1C | InChi: | InChI=1S/C37H45NO12/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41/h10-16,18-20,25,29-30,33,41-43H,1-9H3,(H,38,46)/b11-10?,14-13+,17-12-/t16-,18+,19+,20+,25-,29-,30+,33+,37-/m0/s1 | 別名: | (2S,12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,9,11-tetraoxo-1,2,6,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate | 定義日: | 2022-08-18 | 最終更新日: | 2023-03-10 | 公開日: | 2023-03-15 | 識別子(ID): | (2S,12Z,14Z,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,17,19-trihydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,6,9,11-tetraoxo-1,2,6,9-tetrahydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate |
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| WQB | 表記: | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide | 組成式: | C21 H23 F6 N O3 S | SMILES: | O=S(=O)(N(CCCCCC)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1 | InChi: | InChI=1S/C21H23F6NO3S/c1-2-3-4-8-15-28(32(30,31)18-9-6-5-7-10-18)17-13-11-16(12-14-17)19(29,20(22,23)24)21(25,26)27/h5-7,9-14,29H,2-4,8,15H2,1H3 | 定義日: | 2022-10-12 | 最終更新日: | 2023-03-10 | 公開日: | 2023-03-15 | 識別子(ID): | N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-hexylbenzenesulfonamide |
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| Y5B | 表記: | N-[([1,1'-biphenyl]-4-yl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide | 組成式: | C28 H21 F6 N O3 S | SMILES: | O=S(=O)(N(Cc1ccc(cc1)c1ccccc1)c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1 | InChi: | InChI=1S/C28H21F6NO3S/c29-27(30,31)26(36,28(32,33)34)23-15-17-24(18-16-23)35(39(37,38)25-9-5-2-6-10-25)19-20-11-13-22(14-12-20)21-7-3-1-4-8-21/h1-18,36H,19H2 | 定義日: | 2023-01-05 | 最終更新日: | 2023-03-10 | 公開日: | 2023-03-15 | 識別子(ID): | N-[([1,1'-biphenyl]-4-yl)methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide |
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| KQF | 表記: | 4-(furan-2-yl)benzoic acid | 組成式: | C11 H8 O3 | SMILES: | O=C(O)c1ccc(cc1)c1ccco1 | InChi: | InChI=1S/C11H8O3/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7H,(H,12,13) | 定義日: | 2022-02-10 | 最終更新日: | 2023-03-10 | 公開日: | 2023-03-15 | 識別子(ID): | 4-(furan-2-yl)benzoic acid |
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| KQR | 表記: | 4-(thiophen-2-yl)benzoic acid | 組成式: | C11 H8 O2 S | SMILES: | O=C(O)c1ccc(cc1)c1cccs1 | InChi: | InChI=1S/C11H8O2S/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7H,(H,12,13) | 定義日: | 2022-02-11 | 最終更新日: | 2023-03-10 | 公開日: | 2023-03-15 | 識別子(ID): | 4-(thiophen-2-yl)benzoic acid |
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| LE8 | 表記: | 2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile | 組成式: | C17 H10 Cl F2 N3 O | SMILES: | Fc1cccc(F)c1Cc1cnc(Nc2cc(Cl)c(C#N)cc2)o1 | InChi: | InChI=1S/C17H10ClF2N3O/c18-14-6-11(5-4-10(14)8-21)23-17-22-9-12(24-17)7-13-15(19)2-1-3-16(13)20/h1-6,9H,7H2,(H,22,23) | 定義日: | 2022-03-04 | 最終更新日: | 2023-03-10 | 公開日: | 2023-03-15 | 識別子(ID): | 2-chloro-4-({5-[(2,6-difluorophenyl)methyl]-1,3-oxazol-2-yl}amino)benzonitrile |
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