種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(OC(C)C)NC3c2c(ccc(c1ccc(cc1)CNC)c2)N(C(=O)C)C(C3)C |
InChI | InChI | 1.03 | InChI=1S/C24H31N3O3/c1-15(2)30-24(29)26-22-12-16(3)27(17(4)28)23-11-10-20(13-21(22)23)19-8-6-18(7-9-19)14-25-5/h6-11,13,15-16,22,25H,12,14H2,1-5H3,(H,26,29)/t16-,22+/m0/s1 |
InChIKey | InChI | 1.03 | PXCIUCWFKRTXSJ-KSFYIVLOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNCc1ccc(cc1)c2ccc3N([C@@H](C)C[C@@H](NC(=O)OC(C)C)c3c2)C(C)=O |
SMILES | CACTVS | 3.385 | CNCc1ccc(cc1)c2ccc3N([CH](C)C[CH](NC(=O)OC(C)C)c3c2)C(C)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)CNC)NC(=O)OC(C)C |
SMILES | OpenEye OEToolkits | 1.9.2 | CC1CC(c2cc(ccc2N1C(=O)C)c3ccc(cc3)CNC)NC(=O)OC(C)C |