Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | N#Cc1cc(CC(NC)C)cc(c1)OCc2cc3c(cc2)c(cc(N)n3)C |
InChI | InChI | 1.03 | InChI=1S/C22H24N4O/c1-14-6-22(24)26-21-11-16(4-5-20(14)21)13-27-19-9-17(7-15(2)25-3)8-18(10-19)12-23/h4-6,8-11,15,25H,7,13H2,1-3H3,(H2,24,26)/t15-/m1/s1 |
InChIKey | InChI | 1.03 | PUGNZMCPLRURSU-OAHLLOKOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN[C@H](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N |
SMILES | CACTVS | 3.385 | CN[CH](C)Cc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(c1)C#N |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)C[C@@H](C)NC)N |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cc(nc2c1ccc(c2)COc3cc(cc(c3)C#N)CC(C)NC)N |