種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c1c(c(cc2cnn(c12)CC(O)=O)n3nccc3)C(C)Oc4c(nc5c(c4)cc(cc5)F)N |
InChI | InChI | 1.03 | InChI=1S/C23H19FN6O3/c1-13(33-21-9-14-7-16(24)3-4-18(14)28-23(21)25)17-10-19-15(11-27-30(19)12-22(31)32)8-20(17)29-6-2-5-26-29/h2-11,13H,12H2,1H3,(H2,25,28)(H,31,32)/t13-/m0/s1 |
InChIKey | InChI | 1.03 | WCNGWEDHZJYDQQ-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](Oc1cc2cc(F)ccc2nc1N)c3cc4n(CC(O)=O)ncc4cc3n5cccn5 |
SMILES | CACTVS | 3.385 | C[CH](Oc1cc2cc(F)ccc2nc1N)c3cc4n(CC(O)=O)ncc4cc3n5cccn5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1cc2c(cc1n3cccn3)cnn2CC(=O)O)Oc4cc5cc(ccc5nc4N)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cc2c(cc1n3cccn3)cnn2CC(=O)O)Oc4cc5cc(ccc5nc4N)F |