種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | N#CC1(C)CN(C1)C(=O)c1cc([NH]c1C)S(=O)(=O)NC1Cc2cc(C)c(F)cc2OC1 |
InChI | InChI | 1.03 | InChI=1S/C21H23FN4O4S/c1-12-4-14-5-15(8-30-18(14)7-17(12)22)25-31(28,29)19-6-16(13(2)24-19)20(27)26-10-21(3,9-23)11-26/h4,6-7,15,24-25H,5,8,10-11H2,1-3H3/t15-/m0/s1 |
InChIKey | InChI | 1.03 | PKIDWDVQYYRRMY-HNNXBMFYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[C@@H]3COc4cc(F)c(C)cc4C3 |
SMILES | CACTVS | 3.385 | Cc1[nH]c(cc1C(=O)N2CC(C)(C2)C#N)[S](=O)(=O)N[CH]3COc4cc(F)c(C)cc4C3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cc1F)OC[C@H](C2)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2c(cc1F)OCC(C2)NS(=O)(=O)c3cc(c([nH]3)C)C(=O)N4CC(C4)(C)C#N |