| HZI | 表記: | Mangiferin | 組成式: | C19 H18 O11 | SMILES: | OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2c(O)cc3Oc4cc(O)c(O)cc4C(=O)c3c2O | InChi: | InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1 | 別名: | 2-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,3,6,7-tetrakis(oxidanyl)xanthen-9-one | 定義日: | 2022-02-07 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | 2-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-1,3,6,7-tetrakis(oxidanyl)xanthen-9-one |
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| KPU | 表記: | (2~{S})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-oxidanyl-butanoic acid | 組成式: | C12 H19 N2 O8 P | SMILES: | Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CCO)C(O)=O)c1O | InChi: | InChI=1S/C12H19N2O8P/c1-7-11(16)9(5-14-10(2-3-15)12(17)18)8(4-13-7)6-22-23(19,20)21/h4,10,14-16H,2-3,5-6H2,1H3,(H,17,18)(H2,19,20,21)/t10-/m0/s1 | 定義日: | 2022-10-05 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | (2~{S})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-oxidanyl-butanoic acid |
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| KR3 | 表記: | N~6~-(ethoxycarbonyl)-L-lysine | 組成式: | C9 H18 N2 O4 | SMILES: | O=C(NCCCCC(N)C(=O)O)OCC | InChi: | InChI=1S/C9H18N2O4/c1-2-15-9(14)11-6-4-3-5-7(10)8(12)13/h7H,2-6,10H2,1H3,(H,11,14)(H,12,13)/t7-/m0/s1 | 定義日: | 2022-02-14 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | N~6~-(ethoxycarbonyl)-L-lysine |
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| KUC | 表記: | [5-(4-fluoro-2H-isoindole-2-carbonyl)-2-hydroxyphenyl](5-fluoro-2H-isoindol-2-yl)methanone | 組成式: | C24 H14 F2 N2 O3 | SMILES: | c3(C(=O)n1cc2c(c1)ccc(c2)F)c(O)ccc(c3)C(n4cc5c(c4)c(ccc5)F)=O | InChi: | InChI=1S/C24H14F2N2O3/c25-18-6-4-15-10-27(12-17(15)8-18)24(31)19-9-14(5-7-22(19)29)23(30)28-11-16-2-1-3-21(26)20(16)13-28/h1-13,29H | 定義日: | 2020-05-18 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | [5-(4-fluoro-2H-isoindole-2-carbonyl)-2-hydroxyphenyl](5-fluoro-2H-isoindol-2-yl)methanone |
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| 80T | 表記: | [(2R)-1-hexadecanoyloxy-3-[[3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-propan-2-yl] (Z)-octadec-9-enoate | 組成式: | C77 H146 O17 P2 | SMILES: | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO[P](O)(=O)OC[CH](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC | InChi: | InChI=1S/C77H146O17P2/c1-5-9-13-17-21-25-29-33-35-39-43-47-51-55-59-63-76(81)93-72(67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(68-88-75(80)62-58-54-50-46-42-38-32-28-24-20-16-12-8-4)94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h33-36,71-73,78H,5-32,37-70H2,1-4H3,(H,83,84)(H,85,86)/b35-33-,36-34-/t72-,73-/m1/s1 | 定義日: | 2023-03-15 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | [(2~{R})-1-hexadecanoyloxy-3-[[3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxy-propan-2-yl] (~{Z})-octadec-9-enoate |
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| 81Q | 表記: | [(2R)-1-[[(1S,2R,3R,4S,5S,6R)-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-3-octadecoxy-propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate | 組成式: | C63 H115 O13 P | SMILES: | CCCCCCCCCCCCCCCCCCOC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC | InChi: | InChI=1S/C63H115O13P/c1-4-7-10-13-16-19-22-25-27-29-30-33-36-38-41-44-47-50-56(64)74-55(53-72-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)54-73-77(70,71)76-63-61(69)59(67)58(66)60(68)62(63)75-57(65)51-48-45-42-39-35-32-24-21-18-15-12-9-6-3/h16,19,25,27,30,33,38,41,55,58-63,66-69H,4-15,17-18,20-24,26,28-29,31-32,34-37,39-40,42-54H2,1-3H3,(H,70,71)/b19-16-,27-25-,33-30-,41-38-/t55-,58+,59+,60-,61-,62-,63+/m1/s1 | 定義日: | 2023-03-15 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | [(2~{R})-1-[[(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-hexadecanoyloxy-3,4,5,6-tetrakis(oxidanyl)cyclohexyl]oxy-oxidanyl-phosphoryl]oxy-3-octadecoxy-propan-2-yl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate |
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| OF9 | 表記: | (2~{R})-1-[4,4-bis(fluoranyl)cyclohexyl]carbonyl-4,4-bis(fluoranyl)-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]pyrrolidine-2-carboxamide | 組成式: | C28 H32 F4 N4 O4 | SMILES: | O[CH]([CH](Cc1ccccc1)NC(=O)[CH]2CC(F)(F)CN2C(=O)C3CCC(F)(F)CC3)C(=O)NCc4ccccn4 | InChi: | InChI=1S/C28H32F4N4O4/c29-27(30)11-9-19(10-12-27)26(40)36-17-28(31,32)15-22(36)24(38)35-21(14-18-6-2-1-3-7-18)23(37)25(39)34-16-20-8-4-5-13-33-20/h1-8,13,19,21-23,37H,9-12,14-17H2,(H,34,39)(H,35,38)/t21-,22-,23+/m1/s1 | 定義日: | 2023-01-31 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | (2~{R})-1-[4,4-bis(fluoranyl)cyclohexyl]carbonyl-4,4-bis(fluoranyl)-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]pyrrolidine-2-carboxamide |
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| IUX | 表記: | ~{N}-[(1~{S})-1,2,2-trimethylcyclopropyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide | 組成式: | C14 H17 N3 O | SMILES: | CC1(C)C[C]1(C)NC(=O)c2cc3cccn3cn2 | InChi: | InChI=1S/C14H17N3O/c1-13(2)8-14(13,3)16-12(18)11-7-10-5-4-6-17(10)9-15-11/h4-7,9H,8H2,1-3H3,(H,16,18)/t14-/m0/s1 | 定義日: | 2022-04-13 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | ~{N}-[(1~{S})-1,2,2-trimethylcyclopropyl]pyrrolo[1,2-c]pyrimidine-3-carboxamide |
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| LQ9 | 表記: | ~{N}-[(1~{S})-1-[3-(2-methoxypyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide | 組成式: | C16 H15 F3 N6 O3 | SMILES: | COc1cc(ccn1)c2noc(n2)[CH](C)NC(=O)c3cc(nn3C)C(F)(F)F | InChi: | InChI=1S/C16H15F3N6O3/c1-8(21-14(26)10-7-11(16(17,18)19)23-25(10)2)15-22-13(24-28-15)9-4-5-20-12(6-9)27-3/h4-8H,1-3H3,(H,21,26)/t8-/m0/s1 | 定義日: | 2022-12-01 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | ~{N}-[(1~{S})-1-[3-(2-methoxypyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide |
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| LS9 | 表記: | pyridin-3-ylboronic acid | 組成式: | C5 H6 B N O2 | SMILES: | OB(O)c1cccnc1 | InChi: | InChI=1S/C5H6BNO2/c8-6(9)5-2-1-3-7-4-5/h1-4,8-9H | 定義日: | 2022-07-11 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | pyridin-3-ylboronic acid |
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| LUU | 表記: | 1~{H}-indol-5-ylmethanamine | 組成式: | C9 H10 N2 | SMILES: | NCc1ccc2[nH]ccc2c1 | InChi: | InChI=1S/C9H10N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H,6,10H2 | 定義日: | 2022-07-13 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | 1~{H}-indol-5-ylmethanamine |
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| LWE | 表記: | (+)-menthone | 組成式: | C10 H18 O | SMILES: | CC(C)[CH]1CC[CH](C)CC1=O | InChi: | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/m0/s1 | 定義日: | 2022-07-14 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | (2~{R},5~{S})-5-methyl-2-propan-2-yl-cyclohexan-1-one |
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| LZO | 表記: | 5-(5-(3-hydroxyphenyl)thiophen-2-yl)pentanoic acid | 組成式: | C15 H16 O3 S | SMILES: | OC(=O)CCCCc1sc(cc1)c2cccc(O)c2 | InChi: | InChI=1S/C15H16O3S/c16-12-5-3-4-11(10-12)14-9-8-13(19-14)6-1-2-7-15(17)18/h3-5,8-10,16H,1-2,6-7H2,(H,17,18) | 定義日: | 2022-07-18 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | 5-[5-(3-hydroxyphenyl)thiophen-2-yl]pentanoic acid |
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| M1U | 表記: | (1~{S},2~{S},4~{R})-2-chloranyl-1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol | 組成式: | C10 H17 Cl O | SMILES: | CC(=C)[CH]1CC[C](C)(O)[CH](Cl)C1 | InChi: | InChI=1S/C10H17ClO/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8-9,12H,1,4-6H2,2-3H3/t8-,9+,10+/m1/s1 | 定義日: | 2022-07-21 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | (1~{S},2~{S},4~{R})-2-chloranyl-1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol |
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| IKD | 表記: | 2-[4-[[4-[(3-~{tert}-butyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile | 組成式: | C19 H21 N7 | SMILES: | CC(C)(C)c1cc([nH]n1)Nc2ccnc(Nc3ccc(CC#N)cc3)n2 | InChi: | InChI=1S/C19H21N7/c1-19(2,3)15-12-17(26-25-15)23-16-9-11-21-18(24-16)22-14-6-4-13(5-7-14)8-10-20/h4-7,9,11-12H,8H2,1-3H3,(H3,21,22,23,24,25,26) | 定義日: | 2023-08-01 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | 2-[4-[[4-[(3-~{tert}-butyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]ethanenitrile |
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| OX9 | 表記: | ~{N}-[3-chloranyl-4-(4-chloranylphenoxy)phenyl]-3,5-bis(iodanyl)-2-oxidanyl-benzamide | 組成式: | C19 H11 Cl2 I2 N O3 | SMILES: | Oc1c(I)cc(I)cc1C(=O)Nc2ccc(Oc3ccc(Cl)cc3)c(Cl)c2 | InChi: | InChI=1S/C19H11Cl2I2NO3/c20-10-1-4-13(5-2-10)27-17-6-3-12(9-15(17)21)24-19(26)14-7-11(22)8-16(23)18(14)25/h1-9,25H,(H,24,26) | 別名: | rafoxanide | 定義日: | 2023-02-24 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | ~{N}-[3-chloranyl-4-(4-chloranylphenoxy)phenyl]-3,5-bis(iodanyl)-2-oxidanyl-benzamide |
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| OYO | 表記: | (3~{a}~{S},5~{R},6~{R},6~{a}~{S})-5-(hydroxymethyl)-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol | 組成式: | C8 H14 O5 | SMILES: | CC1(C)O[CH]2O[CH](CO)[CH](O)[CH]2O1 | InChi: | InChI=1S/C8H14O5/c1-8(2)12-6-5(10)4(3-9)11-7(6)13-8/h4-7,9-10H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1 | 定義日: | 2023-02-24 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | (3~{a}~{S},5~{R},6~{R},6~{a}~{S})-5-(hydroxymethyl)-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol |
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| UES | 表記: | ~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine | 組成式: | C24 H26 N6 | SMILES: | CN1CCC(CC1)c2ccc(Nc3ncc4ccc(cc4n3)c5cnn(C)c5)cc2 | InChi: | InChI=1S/C24H26N6/c1-29-11-9-18(10-12-29)17-5-7-22(8-6-17)27-24-25-14-20-4-3-19(13-23(20)28-24)21-15-26-30(2)16-21/h3-8,13-16,18H,9-12H2,1-2H3,(H,25,27,28) | 定義日: | 2023-02-02 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | ~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-amine |
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| K06 | 表記: | 6-[4-(1-azanyl-3-methyl-3-oxidanyl-cyclobutyl)phenyl]-7-phenyl-1-propyl-pyrido[2,3-b][1,4]oxazin-2-one | 組成式: | C27 H29 N3 O3 | SMILES: | CCCN1C(=O)COc2nc(c3ccc(cc3)[C]4(N)C[C](C)(O)C4)c(cc12)c5ccccc5 | InChi: | InChI=1S/C27H29N3O3/c1-3-13-30-22-14-21(18-7-5-4-6-8-18)24(29-25(22)33-15-23(30)31)19-9-11-20(12-10-19)27(28)16-26(2,32)17-27/h4-12,14,32H,3,13,15-17,28H2,1-2H3/t26-,27- | 定義日: | 2023-08-10 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | 6-[4-(1-azanyl-3-methyl-3-oxidanyl-cyclobutyl)phenyl]-7-phenyl-1-propyl-pyrido[2,3-b][1,4]oxazin-2-one |
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| UJS | 表記: | (4-hydroxy-1,3-phenylene)bis[(2H-isoindol-2-yl)methanone] | 組成式: | C24 H16 N2 O3 | SMILES: | c3(c(ccc(C(=O)n1cc2c(c1)cccc2)c3)O)C(=O)n4cc5c(c4)cccc5 | InChi: | InChI=1S/C24H16N2O3/c27-22-10-9-16(23(28)25-12-17-5-1-2-6-18(17)13-25)11-21(22)24(29)26-14-19-7-3-4-8-20(19)15-26/h1-15,27H | 定義日: | 2020-05-18 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | (4-hydroxy-1,3-phenylene)bis[(2H-isoindol-2-yl)methanone] |
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| UJV | 表記: | [5-(4-fluoro-2H-isoindole-2-carbonyl)-2-hydroxyphenyl](5-methoxy-2H-isoindol-2-yl)methanone | 組成式: | C25 H17 F N2 O4 | SMILES: | c1c5c(cn1C(c4ccc(O)c(C(=O)n2cc3c(c2)cc(cc3)OC)c4)=O)c(F)ccc5 | InChi: | InChI=1S/C25H17FN2O4/c1-32-19-7-5-16-11-27(13-18(16)9-19)25(31)20-10-15(6-8-23(20)29)24(30)28-12-17-3-2-4-22(26)21(17)14-28/h2-14,29H,1H3 | 定義日: | 2020-05-18 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | [5-(4-fluoro-2H-isoindole-2-carbonyl)-2-hydroxyphenyl](5-methoxy-2H-isoindol-2-yl)methanone |
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| UJY | 表記: | [2-hydroxy-5-(2H-isoindole-2-carbonyl)phenyl]{5-[3-(triphenyl-lambda~5~-phosphanyl)propoxy]-2H-isoindol-2-yl}methanone | 組成式: | C45 H37 N2 O4 P | SMILES: | c1(cc(ccc1O)C(n3cc2c(cccc2)c3)=O)C(=O)n4cc5c(c4)cc(cc5)OCCCP(c6ccccc6)(c7ccccc7)c8ccccc8 | InChi: | InChI=1S/C45H37N2O4P/c48-43-24-22-33(44(49)46-29-34-13-10-11-14-35(34)30-46)28-42(43)45(50)47-31-36-21-23-38(27-37(36)32-47)51-25-12-26-52(39-15-4-1-5-16-39,40-17-6-2-7-18-40)41-19-8-3-9-20-41/h1-11,13-24,27-32,48,52H,12,25-26H2 | 定義日: | 2020-05-18 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | [2-hydroxy-5-(2H-isoindole-2-carbonyl)phenyl]{5-[3-(triphenyl-lambda~5~-phosphanyl)propoxy]-2H-isoindol-2-yl}methanone |
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| USF | 表記: | 2-[[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4~{H}-pyrazolo[1,5-d][1,4]diazepin-7-one | 組成式: | C27 H29 F N8 O2 | SMILES: | CC(C)N1CCc2cc(Nc3cc4cc(c(F)c(N)c4cn3)c5cnc6OCCNc6c5C)nn2CC1=O | InChi: | InChI=1S/C27H29FN8O2/c1-14(2)35-6-4-17-10-22(34-36(17)13-23(35)37)33-21-9-16-8-18(24(28)25(29)20(16)12-31-21)19-11-32-27-26(15(19)3)30-5-7-38-27/h8-12,14,30H,4-7,13,29H2,1-3H3,(H,31,33,34) | 別名: | 2-[8-Amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-isoquinolin-3-ylamino]-6-isopropyl-5,6-dihydro-4H-1,6,8a-triaza-azulen-7-one | 定義日: | 2023-02-10 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | 2-[[8-azanyl-7-fluoranyl-6-(8-methyl-2,3-dihydro-1~{H}-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4~{H}-pyrazolo[1,5-d][1,4]diazepin-7-one |
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| O1U | 表記: | (2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-4,8,13,17-tetramethyl-3-oxidanyl-19-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]-1-[(1~{R},4~{S})-1,2,2-trimethyl-4-oxidanyl-cyclopentyl]nonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one | 組成式: | C40 H54 O4 | SMILES: | CC(=CC=CC=C(C)C=CC=C(C)C(O)=CC(=O)[C]1(C)C[CH](O)CC1(C)C)C=CC=C(C)C#CC2=C(C)C[CH](O)CC2(C)C | InChi: | InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)24-37(44)40(10)27-34(42)26-39(40,8)9/h11-20,24,33-34,41-43H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,36-24-/t33-,34+,40+/m1/s1 | 別名: | mytiloxanthin | 定義日: | 2023-01-20 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | (2~{Z},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-4,8,13,17-tetramethyl-3-oxidanyl-19-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]-1-[(1~{R},4~{S})-1,2,2-trimethyl-4-oxidanyl-cyclopentyl]nonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one |
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| VA9 | 表記: | 7-[5-(2-acetamidoethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid | 組成式: | C26 H19 N O12 | SMILES: | CC(=O)NCCc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c4cc(O)c(C(O)=O)c(C(O)=O)c4C(=O)c3c2O | InChi: | InChI=1S/C26H19NO12/c1-8(28)27-5-4-9-2-3-12(29)10(6-9)15-22(33)19-18(24(35)23(15)34)20(31)11-7-13(30)16(25(36)37)17(26(38)39)14(11)21(19)32/h2-3,6-7,29-30,33-35H,4-5H2,1H3,(H,27,28)(H,36,37)(H,38,39) | 定義日: | 2023-07-11 | 最終更新日: | 2023-08-11 | 公開日: | 2023-08-16 | 識別子(ID): | 7-[5-(2-acetamidoethyl)-2-oxidanyl-phenyl]-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-1,2-dicarboxylic acid |
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