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(c(c2)C(F)(F)F)S(=O)(=O)N)cc3 |
SMILES_CANONICAL | CACTVS | 3.341 | N[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2oc(cc2)\C=C3/SC(=N)NC3=O |
SMILES | CACTVS | 3.341 | N[S](=O)(=O)c1ccc(cc1C(F)(F)F)c2oc(cc2)C=C3SC(=N)NC3=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C/1\NC(=O)/C(=C/c2ccc(o2)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)N)/S1 |
SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C1NC(=O)C(=Cc2ccc(o2)c3ccc(c(c3)C(F)(F)F)S(=O)(=O)N)S1 |
InChI | InChI | 1.03 | InChI=1S/C15H10F3N3O4S2/c16-15(17,18)9-5-7(1-4-12(9)27(20,23)24)10-3-2-8(25-10)6-11-13(22)21-14(19)26-11/h1-6H,(H2,19,21,22)(H2,20,23,24)/b11-6- |
InChIKey | InChI | 1.03 | RGVVHQNJKUNSFQ-WDZFZDKYSA-N |