種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | [O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)Nc3ccc(Cl)cc3 |
SMILES_CANONICAL | CACTVS | 3.370 | Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c3cccc(c3)[N+]([O-])=O |
SMILES | CACTVS | 3.370 | Nc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c3cccc(c3)[N+]([O-])=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)[N+](=O)[O-])C(=O)c2c(nc(s2)Nc3ccc(cc3)Cl)N |
SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)[N+](=O)[O-])C(=O)c2c(nc(s2)Nc3ccc(cc3)Cl)N |
InChI | InChI | 1.03 | InChI=1S/C16H11ClN4O3S/c17-10-4-6-11(7-5-10)19-16-20-15(18)14(25-16)13(22)9-2-1-3-12(8-9)21(23)24/h1-8H,18H2,(H,19,20) |
InChIKey | InChI | 1.03 | YQRVBHMYUSGXHL-UHFFFAOYSA-N |