種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Cc1ccc(cc1)S(=O)(=O)n1cc2CCNC3=C\C(=N\Cc4ccc(Cl)cc4)C(=O)c1c32 |
InChI | InChI | 1.03 | InChI=1S/C24H20ClN3O3S/c1-15-2-8-19(9-3-15)32(30,31)28-14-17-10-11-26-20-12-21(24(29)23(28)22(17)20)27-13-16-4-6-18(25)7-5-16/h2-9,12,14,26H,10-11,13H2,1H3/b27-21- |
InChIKey | InChI | 1.03 | YHPTUFIYXZJEEX-MEFGMAGPSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(cc1)[S](=O)(=O)n2cc3CCNC4=CC(=NCc5ccc(Cl)cc5)C(=O)c2c34 |
SMILES | CACTVS | 3.385 | Cc1ccc(cc1)[S](=O)(=O)n2cc3CCNC4=CC(=NCc5ccc(Cl)cc5)C(=O)c2c34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)S(=O)(=O)n2cc3c4c2C(=O)/C(=N\Cc5ccc(cc5)Cl)/C=C4NCC3 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1)S(=O)(=O)n2cc3c4c2C(=O)C(=NCc5ccc(cc5)Cl)C=C4NCC3 |