種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C3N=C(N/C3=C2\c1c(Cl)c(Cl)nc1C(=O)NCC2)N |
InChI | InChI | 1.03 | InChI=1S/C11H9Cl2N5O2/c12-5-4-3(6-10(20)18-11(14)17-6)1-2-15-9(19)7(4)16-8(5)13/h16H,1-2H2,(H,15,19)(H3,14,17,18,20)/b6-3- |
InChIKey | InChI | 1.03 | WMIYIBXBFBOKCT-UTCJRWHESA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)C(\N1)=C2/CCNC(=O)c3[nH]c(Cl)c(Cl)c23 |
SMILES | CACTVS | 3.385 | NC1=NC(=O)C(N1)=C2CCNC(=O)c3[nH]c(Cl)c(Cl)c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | C\1CNC(=O)c2c(c(c([nH]2)Cl)Cl)/C1=C\3/C(=O)N=C(N3)N |
SMILES | OpenEye OEToolkits | 1.7.5 | C1CNC(=O)c2c(c(c([nH]2)Cl)Cl)C1=C3C(=O)N=C(N3)N |