種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C1C(\SC(=[N@H])N1)=C\c3oc(c2ccc(cc2)S(=O)(=O)N)cc3 |
SMILES_CANONICAL | CACTVS | 3.341 | N[S](=O)(=O)c1ccc(cc1)c2oc(cc2)\C=C3/SC(=N)NC3=O |
SMILES | CACTVS | 3.341 | N[S](=O)(=O)c1ccc(cc1)c2oc(cc2)C=C3SC(=N)NC3=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C/1\NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)S(=O)(=O)N)S1 |
SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)S(=O)(=O)N)S1 |
InChI | InChI | 1.03 | InChI=1S/C14H11N3O4S2/c15-14-17-13(18)12(22-14)7-9-3-6-11(21-9)8-1-4-10(5-2-8)23(16,19)20/h1-7H,(H2,15,17,18)(H2,16,19,20)/b12-7- |
InChIKey | InChI | 1.03 | BKUMVXIXUVYKDQ-GHXNOFRVSA-N |