種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Clc1cc(N)cc(c1)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@@H](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c3ncn(C(C)C)c3n1 |
SMILES | CACTVS | 3.341 | CC(C)[CH](CO)Nc1nc(Nc2cc(N)cc(Cl)c2)c3ncn(C(C)C)c3n1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cc(cc(c3)Cl)N |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)Nc3cc(cc(c3)Cl)N |
InChI | InChI | 1.03 | InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m1/s1 |
InChIKey | InChI | 1.03 | RAMROQQYRRQPDL-OAHLLOKOSA-N |