種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n3c(Nc1c(C(O)=O)ccnc1)c2c(ccc(c2)F)n3CCN4CCC(CC4)(F)F |
InChI | InChI | 1.03 | InChI=1S/C20H20F3N5O2/c21-13-1-2-17-15(11-13)18(25-16-12-24-6-3-14(16)19(29)30)26-28(17)10-9-27-7-4-20(22,23)5-8-27/h1-3,6,11-12H,4-5,7-10H2,(H,25,26)(H,29,30) |
InChIKey | InChI | 1.03 | QVELLOOBNULIGQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccncc1Nc2nn(CCN3CCC(F)(F)CC3)c4ccc(F)cc24 |
SMILES | CACTVS | 3.385 | OC(=O)c1ccncc1Nc2nn(CCN3CCC(F)(F)CC3)c4ccc(F)cc24 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1cc2c(cc1F)c(nn2CCN3CCC(CC3)(F)F)Nc4cnccc4C(=O)O |
SMILES | OpenEye OEToolkits | 2.0.4 | c1cc2c(cc1F)c(nn2CCN3CCC(CC3)(F)F)Nc4cnccc4C(=O)O |