| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C27H28F2N4O3/c1-17(2)24(31-26(35)27(3,28)29)25(18-8-6-5-7-9-18)36-21-11-12-22-19(14-21)15-30-33(22)20-10-13-23(34)32(4)16-20/h5-17,24-25H,1-4H3,(H,31,35)/t24-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | ZQFNDBISEYQVRR-LOSJGSFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2n(ncc2c1)C3=CN(C)C(=O)C=C3)c4ccccc4 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)C(C)(F)F)[CH](Oc1ccc2n(ncc2c1)C3=CN(C)C(=O)C=C3)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)[C@@H]([C@@H](c1ccccc1)Oc2ccc3c(c2)cnn3C4=CN(C(=O)C=C4)C)NC(=O)C(C)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)C(C(c1ccccc1)Oc2ccc3c(c2)cnn3C4=CN(C(=O)C=C4)C)NC(=O)C(C)(F)F |
