種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | S=C2Nc1ccc(Cl)c3c1N2CC(N(C3)C\C=C(/C)C)C |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1CN2C(=S)Nc3ccc(Cl)c(CN1CC=C(C)C)c23 |
SMILES | CACTVS | 3.341 | C[CH]1CN2C(=S)Nc3ccc(Cl)c(CN1CC=C(C)C)c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1CN2c3c(ccc(c3C[N@]1CC=C(C)C)Cl)NC2=S |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1CN2c3c(ccc(c3CN1CC=C(C)C)Cl)NC2=S |
InChI | InChI | 1.03 | InChI=1S/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m0/s1 |
InChIKey | InChI | 1.03 | ZNFFMCYSMBXZQU-NSHDSACASA-N |