種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c21cnn(c1nc(Cl)nc2NC(c3ccc(cc3)C(F)(F)F)C)C |
InChI | InChI | 1.03 | InChI=1S/C15H13ClF3N5/c1-8(9-3-5-10(6-4-9)15(17,18)19)21-12-11-7-20-24(2)13(11)23-14(16)22-12/h3-8H,1-2H3,(H,21,22,23)/t8-/m1/s1 |
InChIKey | InChI | 1.03 | ZYAUUUUKFRDVKN-MRVPVSSYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](Nc1nc(Cl)nc2n(C)ncc12)c3ccc(cc3)C(F)(F)F |
SMILES | CACTVS | 3.385 | C[CH](Nc1nc(Cl)nc2n(C)ncc12)c3ccc(cc3)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H](c1ccc(cc1)C(F)(F)F)Nc2c3cnn(c3nc(n2)Cl)C |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(c1ccc(cc1)C(F)(F)F)Nc2c3cnn(c3nc(n2)Cl)C |