Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1c(nnc1)c4cc3C(Nc2ccc(C#N)cc2)CC(C)N(C(C)=O)c3cc4 |
InChI | InChI | 1.03 | InChI=1S/C22H21N5O/c1-14-11-21(25-18-6-3-16(13-23)4-7-18)19-12-17(20-9-10-24-26-20)5-8-22(19)27(14)15(2)28/h3-10,12,14,21,25H,11H2,1-2H3,(H,24,26)/t14-,21+/m0/s1 |
InChIKey | InChI | 1.03 | DFHREBKXJWXHKG-LHSJRXKWSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@@H](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[nH]n4 |
SMILES | CACTVS | 3.385 | C[CH]1C[CH](Nc2ccc(cc2)C#N)c3cc(ccc3N1C(C)=O)c4cc[nH]n4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccc(cc4)C#N |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1CC(c2cc(ccc2N1C(=O)C)c3cc[nH]n3)Nc4ccc(cc4)C#N |