種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | [O-][N+](=O)c1ccccc1C/C(=N\Nc1nc(cs1)c1ccc(cc1)c1ccccc1)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C24H18N4O4S/c29-23(30)20(14-19-8-4-5-9-22(19)28(31)32)26-27-24-25-21(15-33-24)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,15H,14H2,(H,25,27)(H,29,30)/b26-20+ |
InChIKey | InChI | 1.03 | JKEOZOHBIPDTTJ-LHLOQNFPSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)/C(Cc1ccccc1[N+]([O-])=O)=N/Nc2scc(n2)c3ccc(cc3)c4ccccc4 |
SMILES | CACTVS | 3.385 | OC(=O)C(Cc1ccccc1[N+]([O-])=O)=NNc2scc(n2)c3ccc(cc3)c4ccccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2ccc(cc2)c3csc(n3)N/N=C(\Cc4ccccc4[N+](=O)[O-])/C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2ccc(cc2)c3csc(n3)NN=C(Cc4ccccc4[N+](=O)[O-])C(=O)O |