種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | CC=1ONC(=O)C=1S(=O)(=O)Nc1cccc(c1)c1nnsc1Cl |
InChI | InChI | 1.06 | InChI=1S/C12H9ClN4O4S2/c1-6-10(12(18)15-21-6)23(19,20)16-8-4-2-3-7(5-8)9-11(13)22-17-14-9/h2-5,16H,1H3,(H,15,18) |
InChIKey | InChI | 1.06 | DQBOCBWXJZVOII-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(C(=O)NO1)[S](=O)(=O)Nc2cccc(c2)c3nnsc3Cl |
SMILES | CACTVS | 3.385 | CC1=C(C(=O)NO1)[S](=O)(=O)Nc2cccc(c2)c3nnsc3Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=O)NO1)S(=O)(=O)Nc2cccc(c2)c3c(snn3)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=O)NO1)S(=O)(=O)Nc2cccc(c2)c3c(snn3)Cl |