Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | N#Cc1cccc(c1C)C(C)Nc1nnc(C)c2cnc(cc12)N1CCOCC1 |
InChI | InChI | 1.03 | InChI=1S/C22H24N6O/c1-14-17(12-23)5-4-6-18(14)15(2)25-22-19-11-21(28-7-9-29-10-8-28)24-13-20(19)16(3)26-27-22/h4-6,11,13,15H,7-10H2,1-3H3,(H,25,27)/t15-/m1/s1 |
InChIKey | InChI | 1.03 | ILPWEAHQRAWJIU-OAHLLOKOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](Nc1nnc(C)c2cnc(cc12)N3CCOCC3)c4cccc(C#N)c4C |
SMILES | CACTVS | 3.385 | C[CH](Nc1nnc(C)c2cnc(cc12)N3CCOCC3)c4cccc(C#N)c4C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cccc1[C@@H](C)Nc2c3cc(ncc3c(nn2)C)N4CCOCC4)C#N |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cccc1C(C)Nc2c3cc(ncc3c(nn2)C)N4CCOCC4)C#N |