種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2(nn(C(c1ccc(C(F)(F)F)cc1)C)c3c2C(=O)NC(N3)=O)CO |
InChI | InChI | 1.03 | InChI=1S/C15H13F3N4O3/c1-7(8-2-4-9(5-3-8)15(16,17)18)22-12-11(10(6-23)21-22)13(24)20-14(25)19-12/h2-5,7,23H,6H2,1H3,(H2,19,20,24,25)/t7-/m0/s1 |
InChIKey | InChI | 1.03 | JEDQNPRRXOGFJA-ZETCQYMHSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](n1nc(CO)c2C(=O)NC(=O)Nc12)c3ccc(cc3)C(F)(F)F |
SMILES | CACTVS | 3.385 | C[CH](n1nc(CO)c2C(=O)NC(=O)Nc12)c3ccc(cc3)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H](c1ccc(cc1)C(F)(F)F)n2c3c(c(n2)CO)C(=O)NC(=O)N3 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(c1ccc(cc1)C(F)(F)F)n2c3c(c(n2)CO)C(=O)NC(=O)N3 |