Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1c(c(C)c(c(c1)C#N)Cl)NC2CCCC2(O)C |
InChI | InChI | 1.03 | InChI=1S/C14H17ClN2O/c1-9-11(6-5-10(8-16)13(9)15)17-12-4-3-7-14(12,2)18/h5-6,12,17-18H,3-4,7H2,1-2H3/t12-,14-/m1/s1 |
InChIKey | InChI | 1.03 | CXFSVKGROITHRY-TZMCWYRMSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(Cl)c(ccc1N[C@@H]2CCC[C@@]2(C)O)C#N |
SMILES | CACTVS | 3.385 | Cc1c(Cl)c(ccc1N[CH]2CCC[C]2(C)O)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c(ccc(c1Cl)C#N)N[C@@H]2CCC[C@@]2(C)O |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c(ccc(c1Cl)C#N)NC2CCCC2(C)O |