種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)C(C)CC1=NC(=O)c2c(N1)n(nc2)c3ccccc3Cl |
InChI | InChI | 1.03 | InChI=1S/C15H12ClF3N4O/c1-8(15(17,18)19)6-12-21-13-9(14(24)22-12)7-20-23(13)11-5-3-2-4-10(11)16/h2-5,7-8H,6H2,1H3,(H,21,22,24)/t8-/m0/s1 |
InChIKey | InChI | 1.03 | FFPXPXOAFQCNBS-QMMMGPOBSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F |
SMILES | CACTVS | 3.385 | C[CH](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C[C@@H](CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F |
SMILES | OpenEye OEToolkits | 1.7.6 | CC(CC1=NC(=O)c2cnn(c2N1)c3ccccc3Cl)C(F)(F)F |