種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(c1ccc(nc1)c3nnc(n3c2ccccc2Cl)\C=C\c4nnc(o4)c5ccc(C#N)cc5)C |
InChI | InChI | 1.03 | InChI=1S/C25H16ClN7O3S/c1-37(34,35)18-10-11-20(28-15-18)24-31-29-22(33(24)21-5-3-2-4-19(21)26)12-13-23-30-32-25(36-23)17-8-6-16(14-27)7-9-17/h2-13,15H,1H3/b13-12+ |
InChIKey | InChI | 1.03 | HIWVLHPKZNBSBE-OUKQBFOZSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | C[S](=O)(=O)c1ccc(nc1)c2nnc(\C=C\c3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl |
SMILES | CACTVS | 3.370 | C[S](=O)(=O)c1ccc(nc1)c2nnc(C=Cc3oc(nn3)c4ccc(cc4)C#N)n2c5ccccc5Cl |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)c1ccc(nc1)c2nnc(n2c3ccccc3Cl)/C=C/c4nnc(o4)c5ccc(cc5)C#N |
SMILES | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)c1ccc(nc1)c2nnc(n2c3ccccc3Cl)C=Cc4nnc(o4)c5ccc(cc5)C#N |