Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C1C=C(Nc2nc(nn12)NCc1ccc(cc1)c1ccccc1)CCC |
InChI | InChI | 1.06 | InChI=1S/C21H21N5O/c1-2-6-18-13-19(27)26-21(23-18)24-20(25-26)22-14-15-9-11-17(12-10-15)16-7-4-3-5-8-16/h3-5,7-13H,2,6,14H2,1H3,(H2,22,23,24,25) |
InChIKey | InChI | 1.06 | LHRSTBCKWMKJQO-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCC1=CC(=O)n2nc(NCc3ccc(cc3)c4ccccc4)nc2N1 |
SMILES | CACTVS | 3.385 | CCCC1=CC(=O)n2nc(NCc3ccc(cc3)c4ccccc4)nc2N1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3)c4ccccc4)N1 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCC1=CC(=O)n2c(nc(n2)NCc3ccc(cc3)c4ccccc4)N1 |