Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1sc(cc1)CN4C3=NC(N2C(C)COCC2C)=CC(=O)N3CCC4C(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C19H22ClF3N4O2S/c1-11-9-29-10-12(2)27(11)16-7-17(28)25-6-5-14(19(21,22)23)26(18(25)24-16)8-13-3-4-15(20)30-13/h3-4,7,11-12,14H,5-6,8-10H2,1-2H3/t11-,12-,14+/m1/s1 |
InChIKey | InChI | 1.03 | MMAAITOCOBQYBQ-BZPMIXESSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1COC[C@@H](C)N1C2=CC(=O)N3CC[C@H](N(Cc4sc(Cl)cc4)C3=N2)C(F)(F)F |
SMILES | CACTVS | 3.385 | C[CH]1COC[CH](C)N1C2=CC(=O)N3CC[CH](N(Cc4sc(Cl)cc4)C3=N2)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H]1COC[C@H](N1C2=CC(=O)N3CC[C@H](N(C3=N2)Cc4ccc(s4)Cl)C(F)(F)F)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CC1COCC(N1C2=CC(=O)N3CCC(N(C3=N2)Cc4ccc(s4)Cl)C(F)(F)F)C |