種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1cccc(c1Cl)c1nc(CO)c(nc1C)N1CCC(C)(N)CC1 |
InChI | InChI | 1.03 | InChI=1S/C18H22Cl2N4O/c1-11-16(12-4-3-5-13(19)15(12)20)23-14(10-25)17(22-11)24-8-6-18(2,21)7-9-24/h3-5,25H,6-10,21H2,1-2H3 |
InChIKey | InChI | 1.03 | UMDIPOISWYLRIC-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1nc(N2CCC(C)(N)CC2)c(CO)nc1c3cccc(Cl)c3Cl |
SMILES | CACTVS | 3.385 | Cc1nc(N2CCC(C)(N)CC2)c(CO)nc1c3cccc(Cl)c3Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(nc(c(n1)N2CCC(CC2)(C)N)CO)c3cccc(c3Cl)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(nc(c(n1)N2CCC(CC2)(C)N)CO)c3cccc(c3Cl)Cl |