種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C20H20Cl2N4/c21-17-3-1-2-15(19(17)22)16-10-24-18-8-14(9-25-20(16)18)26-12-4-5-13(26)7-11(23)6-12/h1-3,8-13,24H,4-7,23H2/t11-,12-,13+ |
InChIKey | InChI | 1.06 | MILWHDOMDJSFNB-XYYAHUGASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N[C@H]1C[C@@H]2CC[C@H](C1)N2c3cnc4c([nH]cc4c5cccc(Cl)c5Cl)c3 |
SMILES | CACTVS | 3.385 | N[CH]1C[CH]2CC[CH](C1)N2c3cnc4c([nH]cc4c5cccc(Cl)c5Cl)c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)Cl)Cl)c2c[nH]c3c2ncc(c3)N4[C@@H]5CC[C@H]4CC(C5)N |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(c(c1)Cl)Cl)c2c[nH]c3c2ncc(c3)N4C5CCC4CC(C5)N |