種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2(N1CC(C(C1=O)O)O)cc(c(c(c2)[C@H]=[C@H]c3ccc(cc3)Cl)OC)C |
InChI | InChI | 1.03 | InChI=1S/C20H20ClNO4/c1-12-9-16(22-11-17(23)18(24)20(22)25)10-14(19(12)26-2)6-3-13-4-7-15(21)8-5-13/h3-10,17-18,23-24H,11H2,1-2H3/b6-3+/t17-,18-/m1/s1 |
InChIKey | InChI | 1.03 | HMEZTOZNZTWJET-YNDRMARASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1c(C)cc(cc1/C=C/c2ccc(Cl)cc2)N3C[C@@H](O)[C@@H](O)C3=O |
SMILES | CACTVS | 3.385 | COc1c(C)cc(cc1C=Cc2ccc(Cl)cc2)N3C[CH](O)[CH](O)C3=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1OC)/C=C/c2ccc(cc2)Cl)N3C[C@H]([C@H](C3=O)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1OC)C=Cc2ccc(cc2)Cl)N3CC(C(C3=O)O)O |