Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C(C1NC(C#N)C1c3ccc(c2c(cccc2)F)cc3)O |
InChI | InChI | 1.03 | InChI=1S/C17H15FN2O/c18-14-4-2-1-3-13(14)11-5-7-12(8-6-11)17-15(9-19)20-16(17)10-21/h1-8,15-17,20-21H,10H2/t15-,16-,17-/m0/s1 |
InChIKey | InChI | 1.03 | RECLLIAWOQFAMC-ULQDDVLXSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H]1N[C@@H](C#N)[C@@H]1c2ccc(cc2)c3ccccc3F |
SMILES | CACTVS | 3.385 | OC[CH]1N[CH](C#N)[CH]1c2ccc(cc2)c3ccccc3F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)c2ccc(cc2)[C@@H]3[C@@H](N[C@H]3C#N)CO)F |
SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)c2ccc(cc2)C3C(NC3C#N)CO)F |