種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Clc1ccc2c(n1)nc(n2)N(C)CCNCc3cc(cc(c3)Cl)Cl |
InChI | InChI | 1.03 | InChI=1S/C16H16Cl3N5/c1-24(16-21-13-2-3-14(19)22-15(13)23-16)5-4-20-9-10-6-11(17)8-12(18)7-10/h2-3,6-8,20H,4-5,9H2,1H3,(H,21,22,23) |
InChIKey | InChI | 1.03 | RQBUPIVTKWJGSG-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(CCNCc1cc(Cl)cc(Cl)c1)c2[nH]c3ccc(Cl)nc3n2 |
SMILES | CACTVS | 3.385 | CN(CCNCc1cc(Cl)cc(Cl)c1)c2[nH]c3ccc(Cl)nc3n2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CN(CCNCc1cc(cc(c1)Cl)Cl)c2[nH]c3ccc(nc3n2)Cl |
SMILES | OpenEye OEToolkits | 2.0.4 | CN(CCNCc1cc(cc(c1)Cl)Cl)c2[nH]c3ccc(nc3n2)Cl |