種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(c2cc(Cl)c(c1nnnn1)cc2)NCB(O)O |
InChI | InChI | 1.03 | InChI=1S/C8H9BClN5O4S/c10-7-3-5(20(18,19)11-4-9(16)17)1-2-6(7)8-12-14-15-13-8/h1-3,11,16-17H,4H2,(H,12,13,14,15) |
InChIKey | InChI | 1.03 | PFJLILKXTJECEF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | OB(O)CN[S](=O)(=O)c1ccc(c(Cl)c1)c2[nH]nnn2 |
SMILES | CACTVS | 3.370 | OB(O)CN[S](=O)(=O)c1ccc(c(Cl)c1)c2[nH]nnn2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | B(CNS(=O)(=O)c1ccc(c(c1)Cl)c2[nH]nnn2)(O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | B(CNS(=O)(=O)c1ccc(c(c1)Cl)c2[nH]nnn2)(O)O |