種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(CNc2nc1c(nccc1)n2)(CNCc3cc(cc(c3)Cl)Cl)C |
InChI | InChI | 1.03 | InChI=1S/C17H19Cl2N5/c1-11(8-20-10-12-5-13(18)7-14(19)6-12)9-22-17-23-15-3-2-4-21-16(15)24-17/h2-7,11,20H,8-10H2,1H3,(H2,21,22,23,24)/t11-/m0/s1 |
InChIKey | InChI | 1.03 | WHJDPLYTLYNDOF-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](CNCc1cc(Cl)cc(Cl)c1)CNc2[nH]c3cccnc3n2 |
SMILES | CACTVS | 3.385 | C[CH](CNCc1cc(Cl)cc(Cl)c1)CNc2[nH]c3cccnc3n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H](CNCc1cc(cc(c1)Cl)Cl)CNc2[nH]c3cccnc3n2 |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(CNCc1cc(cc(c1)Cl)Cl)CNc2[nH]c3cccnc3n2 |