Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Clc1ccc(cc1)C(c3ccc(c2cnnc2)cc3)CN |
SMILES_CANONICAL | CACTVS | 3.341 | NC[C@@H](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3 |
SMILES | CACTVS | 3.341 | NC[CH](c1ccc(Cl)cc1)c2ccc(cc2)c3c[nH]nc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1c2c[nH]nc2)[C@@H](CN)c3ccc(cc3)Cl |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1c2c[nH]nc2)C(CN)c3ccc(cc3)Cl |
InChI | InChI | 1.03 | InChI=1S/C17H16ClN3/c18-16-7-5-14(6-8-16)17(9-19)13-3-1-12(2-4-13)15-10-20-21-11-15/h1-8,10-11,17H,9,19H2,(H,20,21)/t17-/m1/s1 |
InChIKey | InChI | 1.03 | HWVGILTYGZFGLR-QGZVFWFLSA-N |