Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | C1N(C2CC1N(C2)c3cc(ccc3)Cl)c5nc(c4cnccc4)ncc5C#N |
InChI | InChI | 1.03 | InChI=1S/C21H17ClN6/c22-16-4-1-5-17(7-16)27-12-19-8-18(27)13-28(19)21-15(9-23)11-25-20(26-21)14-3-2-6-24-10-14/h1-7,10-11,18-19H,8,12-13H2/t18-,19-/m0/s1 |
InChIKey | InChI | 1.03 | LYMCCCUAFBZMES-OALUTQOASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Clc1cccc(c1)N2C[C@@H]3C[C@H]2CN3c4nc(ncc4C#N)c5cccnc5 |
SMILES | CACTVS | 3.385 | Clc1cccc(c1)N2C[CH]3C[CH]2CN3c4nc(ncc4C#N)c5cccnc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)N2C[C@@H]3C[C@H]2CN3c4c(cnc(n4)c5cccnc5)C#N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)N2CC3CC2CN3c4c(cnc(n4)c5cccnc5)C#N |