| K9I | 表記: | (3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-((R,Z)-4-(hydroxymethyl)hex-2-en-2-yl)-9-methoxy-12,12-dimethyl-6-oxa-1(1,3)-benzenacyclododecaphan-5-one | 組成式: | C26 H40 O7 | SMILES: | CC[CH](CO)C=C(C)[CH]1C[CH](C[CH](O)C(C)(C)c2cccc(C[CH](O)[CH](O)C(=O)O1)c2)OC | InChi: | InChI=1S/C26H40O7/c1-6-17(15-27)10-16(2)22-13-20(32-5)14-23(29)26(3,4)19-9-7-8-18(11-19)12-21(28)24(30)25(31)33-22/h7-11,17,20-24,27-30H,6,12-15H2,1-5H3/b16-10-/t17-,20-,21-,22+,23+,24+/m1/s1 | 定義日: | 2022-05-23 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | (3~{R},4~{S},7~{S},9~{S},11~{S})-7-[(~{Z},4~{R})-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-3,4,11-tris(oxidanyl)-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one |
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| 9IR | 表記: | (4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene | 組成式: | C10 H16 | SMILES: | CC1=CCC(CC1)C(C)=C | InChi: | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m0/s1 | 別名: | R-(+)-limonene | 定義日: | 2021-10-18 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | (4R)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene |
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| 9IU | 表記: | (4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene | 組成式: | C10 H16 | SMILES: | CC1=CCC(CC1)C(C)=C | InChi: | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1 | 別名: | S-(-)-limonene | 定義日: | 2021-10-18 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | (4S)-1-methyl-4-(prop-1-en-2-yl)cyclohex-1-ene |
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| 9IX | 表記: | 2-methyl-5-(propan-2-yl)benzene-1,4-diol | 組成式: | C10 H14 O2 | SMILES: | CC(C)c1cc(O)c(C)cc1O | InChi: | InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,11-12H,1-3H3 | 別名: | Thymoquinone | 定義日: | 2021-10-18 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | 2-methyl-5-(propan-2-yl)benzene-1,4-diol |
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| 9J9 | 表記: | (6R)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-dien-1-one | 組成式: | C10 H14 O2 | SMILES: | O=C1C=C(C(C)C)C(O)=CC1C | InChi: | InChI=1S/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-7,12H,1-3H3 | 定義日: | 2021-10-18 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | (6R)-4-hydroxy-6-methyl-3-(propan-2-yl)cyclohexa-2,4-dien-1-one |
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| 9LR | 表記: | 1-methyl-4-(propan-2-ylidene)cyclohex-1-ene | 組成式: | C10 H16 | SMILES: | C/C(C)=C1CC=C(C)CC1 | InChi: | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3 | 定義日: | 2021-10-20 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | 1-methyl-4-(propan-2-ylidene)cyclohex-1-ene |
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| 9MI | 表記: | 1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene | 組成式: | C10 H16 | SMILES: | CC(C)C1=CC=C(C)CC1 | InChi: | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3 | 定義日: | 2021-10-20 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | 1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene |
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| 9NI | 表記: | 1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene | 組成式: | C10 H16 | SMILES: | CC1=CCC(=CC1)C(C)C | InChi: | InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3 | 定義日: | 2021-10-20 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | 1-methyl-4-(propan-2-yl)cyclohexa-1,4-diene |
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| 9PJ | 表記: | 5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile | 組成式: | C22 H15 F7 N4 O3 | SMILES: | FC(F)C(F)(F)C=1N=CN(CC2C=C(F)C(=O)N=C2C)C(=O)C=1Oc1cc(cc(C#N)c1C)C(F)F | InChi: | InChI=1S/C22H15F7N4O3/c1-9-12(6-30)3-11(18(24)25)5-15(9)36-16-17(22(28,29)21(26)27)31-8-33(20(16)35)7-13-4-14(23)19(34)32-10(13)2/h3-5,8,13,18,21H,7H2,1-2H3/t13-/m0/s1 | 定義日: | 2021-10-25 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | 5-(difluoromethyl)-3-{[1-{[(3S)-5-fluoro-2-methyl-6-oxo-3,6-dihydropyridin-3-yl]methyl}-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl]oxy}-2-methylbenzonitrile |
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| 9PS | 表記: | 4-[(~{E})-2-naphthalen-2-ylethenyl]benzene-1,2-diol | 組成式: | C18 H14 O2 | SMILES: | Oc1ccc(C=Cc2ccc3ccccc3c2)cc1O | InChi: | InChI=1S/C18H14O2/c19-17-10-8-14(12-18(17)20)6-5-13-7-9-15-3-1-2-4-16(15)11-13/h1-12,19-20H/b6-5+ | 定義日: | 2021-11-19 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | 4-[(~{E})-2-naphthalen-2-ylethenyl]benzene-1,2-diol |
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| 9QI | 表記: | 5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile | 組成式: | C21 H13 F7 N4 O3 | SMILES: | FC(F)C(F)(F)C=1N=CN(CC2=CC(F)=CNC2=O)C(=O)C=1Oc1cc(cc(C#N)c1C)C(F)F | InChi: | InChI=1S/C21H13F7N4O3/c1-9-11(5-29)2-10(17(23)24)4-14(9)35-15-16(21(27,28)20(25)26)31-8-32(19(15)34)7-12-3-13(22)6-30-18(12)33/h2-4,6,8,17,20H,7H2,1H3,(H,30,33) | 定義日: | 2021-10-25 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | 5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile |
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| 9RJ | 表記: | 4-[(~{E})-2-naphthalen-1-ylethenyl]benzene-1,2-diol | 組成式: | C18 H14 O2 | SMILES: | Oc1ccc(C=Cc2cccc3ccccc23)cc1O | InChi: | InChI=1S/C18H14O2/c19-17-11-9-13(12-18(17)20)8-10-15-6-3-5-14-4-1-2-7-16(14)15/h1-12,19-20H/b10-8+ | 定義日: | 2021-11-19 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | 4-[(~{E})-2-naphthalen-1-ylethenyl]benzene-1,2-diol |
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| M0I | 表記: | 4-({N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)benzamido}methyl)-3-fluoro-N-hydroxybenzamide | 組成式: | C26 H27 F N4 O4 | SMILES: | CN(C)c1ccc(cc1)C(=O)N(Cc1ccc(cc1F)C(=O)NO)CC(=O)NCc1ccccc1 | InChi: | InChI=1S/C26H27FN4O4/c1-30(2)22-12-10-19(11-13-22)26(34)31(17-24(32)28-15-18-6-4-3-5-7-18)16-21-9-8-20(14-23(21)27)25(33)29-35/h3-14,35H,15-17H2,1-2H3,(H,28,32)(H,29,33) | 定義日: | 2022-03-10 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | 4-({N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)benzamido}methyl)-3-fluoro-N-hydroxybenzamide |
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| M0R | 表記: | 19-chloro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine | 組成式: | C21 H22 Cl N3 O5 | SMILES: | Clc1cc2Nc3ncnc4cc(OC)c(cc43)OCCOCCOCCOc2cc1 | InChi: | InChI=1S/C21H22ClN3O5/c1-26-19-12-16-15-11-20(19)30-9-7-28-5-4-27-6-8-29-18-3-2-14(22)10-17(18)25-21(15)24-13-23-16/h2-3,10-13H,4-9H2,1H3,(H,23,24,25) | 定義日: | 2022-03-11 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | 19-chloro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine |
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| M19 | 表記: | 4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol | 組成式: | C15 H11 Cl F N3 O3 | SMILES: | Clc1cc(Nc2ncnc3cc(OC)c(O)cc32)c(O)cc1F | InChi: | InChI=1S/C15H11ClFN3O3/c1-23-14-5-10-7(2-13(14)22)15(19-6-18-10)20-11-3-8(16)9(17)4-12(11)21/h2-6,21-22H,1H3,(H,18,19,20) | 定義日: | 2022-03-11 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | 4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol |
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| M1O | 表記: | 19-chloro-18-fluoro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine | 組成式: | C21 H21 Cl F N3 O5 | SMILES: | Clc1cc2Nc3ncnc4cc(OC)c(cc43)OCCOCCOCCOc2cc1F | InChi: | InChI=1S/C21H21ClFN3O5/c1-27-19-11-16-13-8-20(19)31-7-5-29-3-2-28-4-6-30-18-10-15(23)14(22)9-17(18)26-21(13)25-12-24-16/h8-12H,2-7H2,1H3,(H,24,25,26) | 定義日: | 2022-03-11 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | 19-chloro-18-fluoro-22-methoxy-8,9,11,12,14,15-hexahydro-21H-4,6-ethenopyrimido[5,4-m][1,4,7,10,15]benzotetraoxazacycloheptadecine |
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| 7RF | 表記: | (6-carbamimidoylnaphthalen-2-yl) 4-carbamimidamidobenzoate | 組成式: | C19 H17 N5 O2 | SMILES: | NC(=N)Nc1ccc(cc1)C(=O)Oc2ccc3cc(ccc3c2)C(N)=N | InChi: | InChI=1S/C19H17N5O2/c20-17(21)14-2-1-13-10-16(8-5-12(13)9-14)26-18(25)11-3-6-15(7-4-11)24-19(22)23/h1-10H,(H3,20,21)(H4,22,23,24) | 定義日: | 2021-10-14 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | (6-carbamimidoylnaphthalen-2-yl) 4-carbamimidamidobenzoate |
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| 0UR | 表記: | Siphonein | 組成式: | C52 H76 O5 | SMILES: | CCCCCCCCCC=CC(=O)OCC(=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[CH]1C(=C[CH](O)CC1(C)C)C)C(=O)CC2=C(C)C[CH](O)CC2(C)C | InChi: | InChI=1S/C52H76O5/c1-11-12-13-14-15-16-17-18-19-30-50(56)57-38-44(49(55)35-48-43(6)34-46(54)37-52(48,9)10)29-23-28-40(3)25-21-20-24-39(2)26-22-27-41(4)31-32-47-42(5)33-45(53)36-51(47,7)8/h19-33,45-47,53-54H,11-18,34-38H2,1-10H3/b21-20+,26-22+,28-23+,30-19-,32-31+,39-24+,40-25+,41-27+,44-29+/t45-,46+,47-/m0/s1 | 定義日: | 2022-01-21 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | [(2~{E},4~{E},6~{E},8~{E},10~{E},12~{E},14~{E},16~{E})-6,11,15-trimethyl-17-[(1~{R},4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]-2-[2-[(4~{R})-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]ethanoyl]heptadeca-2,4,6,8,10,12,14,16-octaenyl] (~{Z})-dodec-2-enoate |
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| O1F | 表記: | (5~{Z})-5-[(2,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | 組成式: | C12 H11 N O4 S2 | SMILES: | COc1cc(C=C2SC(=S)NC2=O)c(OC)cc1O | InChi: | InChI=1S/C12H11NO4S2/c1-16-8-5-7(14)9(17-2)3-6(8)4-10-11(15)13-12(18)19-10/h3-5,14H,1-2H3,(H,13,15,18)/b10-4- | 定義日: | 2022-08-25 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | (5~{Z})-5-[(2,5-dimethoxy-4-oxidanyl-phenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| 9ZL | 表記: | ~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine | 組成式: | C19 H17 Cl F3 N3 O S | SMILES: | CC(C)Oc1ccc(cc1Cl)c2sc(CNc3ccnc(c3)C(F)(F)F)cn2 | InChi: | InChI=1S/C19H17ClF3N3OS/c1-11(2)27-16-4-3-12(7-15(16)20)18-26-10-14(28-18)9-25-13-5-6-24-17(8-13)19(21,22)23/h3-8,10-11H,9H2,1-2H3,(H,24,25) | 定義日: | 2021-11-22 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | ~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine |
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| A0F | 表記: | N-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine | 組成式: | C22 H16 F3 N3 O S | SMILES: | FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(Oc4ccccc4)cc3)ccn1 | InChi: | InChI=1S/C22H16F3N3OS/c23-22(24,25)20-12-16(10-11-26-20)27-13-19-14-28-21(30-19)15-6-8-18(9-7-15)29-17-4-2-1-3-5-17/h1-12,14H,13H2,(H,26,27) | 別名: | N-((2-(4-phenoxyphenyl)thiazol-5-yl)methyl)-2-(trifluoromethyl)pyridin-4-amine | 定義日: | 2021-11-23 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | ~{N}-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine |
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| OEI | 表記: | 2-[(phenylmethyl)amino]ethanol | 組成式: | C9 H13 N O | SMILES: | OCCNCc1ccccc1 | InChi: | InChI=1S/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2 | 別名: | 2-(benzylamino)ethan-1-ol | 定義日: | 2022-09-06 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | 2-[(phenylmethyl)amino]ethanol |
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| OF6 | 表記: | 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-~{N}-methyl-methanamine | 組成式: | C11 H11 Cl N2 S | SMILES: | CNCc1csc(n1)c2cccc(Cl)c2 | InChi: | InChI=1S/C11H11ClN2S/c1-13-6-10-7-15-11(14-10)8-3-2-4-9(12)5-8/h2-5,7,13H,6H2,1H3 | 別名: | 1-(2-(3-chlorophenyl)thiazol-4-yl)-N-methylmethanamine | 定義日: | 2022-09-06 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | 1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-~{N}-methyl-methanamine |
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| OG3 | 表記: | (1~{R})-1-(4-chlorophenyl)ethanamine | 組成式: | C8 H10 Cl N | SMILES: | C[CH](N)c1ccc(Cl)cc1 | InChi: | InChI=1S/C8H10ClN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m1/s1 | 別名: | (R)-1-(4-chlorophenyl)ethan-1-amine | 定義日: | 2022-09-07 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | (1~{R})-1-(4-chlorophenyl)ethanamine |
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| P0I | 表記: | 4-[3-(2-cyclohexylethoxy)benzoyl]-N-phenylpiperazine-1-carboxamide | 組成式: | C26 H33 N3 O3 | SMILES: | O=C(Nc1ccccc1)N1CCN(CC1)C(=O)c1cccc(OCCC2CCCCC2)c1 | InChi: | InChI=1S/C26H33N3O3/c30-25(22-10-7-13-24(20-22)32-19-14-21-8-3-1-4-9-21)28-15-17-29(18-16-28)26(31)27-23-11-5-2-6-12-23/h2,5-7,10-13,20-21H,1,3-4,8-9,14-19H2,(H,27,31) | 定義日: | 2022-05-20 | 最終更新日: | 2022-11-18 | 公開日: | 2022-11-23 | 識別子(ID): | 4-[3-(2-cyclohexylethoxy)benzoyl]-N-phenylpiperazine-1-carboxamide |
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