種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CN1CC(N=C1CCc1nc(C)c(C)nc1C)c1ccccc1 |
InChI | InChI | 1.03 | InChI=1S/C19H24N4/c1-13-14(2)21-17(15(3)20-13)10-11-19-22-18(12-23(19)4)16-8-6-5-7-9-16/h5-9,18H,10-12H2,1-4H3/t18-/m1/s1 |
InChIKey | InChI | 1.03 | PQAWQFZNQPHNCC-GOSISDBHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN1C[C@@H](N=C1CCc2nc(C)c(C)nc2C)c3ccccc3 |
SMILES | CACTVS | 3.385 | CN1C[CH](N=C1CCc2nc(C)c(C)nc2C)c3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(nc(c(n1)C)CCC2=NC(CN2C)c3ccccc3)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(nc(c(n1)C)CCC2=NC(CN2C)c3ccccc3)C |