種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C2(c1ccc(CC)cc1)Nc3c(cnn3C(C2)C(F)(F)F)C(=O)NCc4ccc(OC)cc4 |
InChI | InChI | 1.03 | InChI=1S/C24H25F3N4O2/c1-3-15-4-8-17(9-5-15)20-12-21(24(25,26)27)31-22(30-20)19(14-29-31)23(32)28-13-16-6-10-18(33-2)11-7-16/h4-11,14,20-21,30H,3,12-13H2,1-2H3,(H,28,32)/t20-,21+/m1/s1 |
InChIKey | InChI | 1.03 | YSDVNFWVVPHGFX-RTWAWAEBSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCc1ccc(cc1)[C@H]2C[C@H](n3ncc(C(=O)NCc4ccc(OC)cc4)c3N2)C(F)(F)F |
SMILES | CACTVS | 3.385 | CCc1ccc(cc1)[CH]2C[CH](n3ncc(C(=O)NCc4ccc(OC)cc4)c3N2)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCc1ccc(cc1)[C@H]2C[C@H](n3c(c(cn3)C(=O)NCc4ccc(cc4)OC)N2)C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.9.2 | CCc1ccc(cc1)C2CC(n3c(c(cn3)C(=O)NCc4ccc(cc4)OC)N2)C(F)(F)F |