Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | [O-][n+]4c1c(cccc1)c(OC(c3nnn(c2ccc(Cl)cc2)c3)C)cc4 |
InChI | InChI | 1.03 | InChI=1S/C19H15ClN4O2/c1-13(17-12-23(22-21-17)15-8-6-14(20)7-9-15)26-19-10-11-24(25)18-5-3-2-4-16(18)19/h2-13H,1H3/t13-/m1/s1 |
InChIKey | InChI | 1.03 | SVKHERCOWKMPQO-CYBMUJFWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](Oc1cc[n+]([O-])c2ccccc12)c3cn(nn3)c4ccc(Cl)cc4 |
SMILES | CACTVS | 3.385 | C[CH](Oc1cc[n+]([O-])c2ccccc12)c3cn(nn3)c4ccc(Cl)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@H](c1cn(nn1)c2ccc(cc2)Cl)Oc3cc[n+](c4c3cccc4)[O-] |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(c1cn(nn1)c2ccc(cc2)Cl)Oc3cc[n+](c4c3cccc4)[O-] |