種別 | プログラム | バージョン | 表記 |
SMILES_CANONICAL | CACTVS | 3.352 | Fc1c2CCNCc2ccc1N3CC[C@H](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O |
SMILES | CACTVS | 3.352 | Fc1c2CCNCc2ccc1N3CC[CH](N[S](=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N[C@H]3CCN(C3=O)c4ccc5c(c4F)CCNC5 |
SMILES | OpenEye OEToolkits | 1.6.1 | c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)NC3CCN(C3=O)c4ccc5c(c4F)CCNC5 |
InChI | InChI | 1.03 | InChI=1S/C23H21ClFN3O3S/c24-17-4-1-15-12-18(5-2-14(15)11-17)32(30,31)27-20-8-10-28(23(20)29)21-6-3-16-13-26-9-7-19(16)22(21)25/h1-6,11-12,20,26-27H,7-10,13H2/t20-/m0/s1 |
InChIKey | InChI | 1.03 | BJOZEZZETKKCMQ-FQEVSTJZSA-N |