種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(=O)(c1cccc(c1)Cl)NC24CC(C2)(C(C(=O)Nc3ccc(cc3)F)C)C4 |
InChI | InChI | 1.03 | InChI=1S/C21H20ClFN2O2/c1-13(18(26)24-17-7-5-16(23)6-8-17)20-10-21(11-20,12-20)25-19(27)14-3-2-4-15(22)9-14/h2-9,13H,10-12H2,1H3,(H,24,26)(H,25,27)/t13-,20-,21+/m1/s1 |
InChIKey | InChI | 1.03 | ORFXTXYARYWSKK-PZVFOTJXSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](C(=O)Nc1ccc(F)cc1)C23CC(C2)(C3)NC(=O)c4cccc(Cl)c4 |
SMILES | CACTVS | 3.385 | C[CH](C(=O)Nc1ccc(F)cc1)C23CC(C2)(C3)NC(=O)c4cccc(Cl)c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](C(=O)Nc1ccc(cc1)F)C23CC(C2)(C3)NC(=O)c4cccc(c4)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(=O)Nc1ccc(cc1)F)C23CC(C2)(C3)NC(=O)c4cccc(c4)Cl |