Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Clc1ccccc1C(=O)NC(c3nnc(SCCOc2ccc(F)cc2)n3C)C |
InChI | InChI | 1.03 | InChI=1S/C20H20ClFN4O2S/c1-13(23-19(27)16-5-3-4-6-17(16)21)18-24-25-20(26(18)2)29-12-11-28-15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,23,27)/t13-/m0/s1 |
InChIKey | InChI | 1.03 | AJRDSERGUKXARL-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](NC(=O)c1ccccc1Cl)c2nnc(SCCOc3ccc(F)cc3)n2C |
SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1ccccc1Cl)c2nnc(SCCOc3ccc(F)cc3)n2C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H](c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc3Cl |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(c1nnc(n1C)SCCOc2ccc(cc2)F)NC(=O)c3ccccc3Cl |