種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C(n2c(nc1cc(CN)ccc12)CN5C(C3(CC3)c4ccc(F)cc45)=O)CCC(F)(F)F |
InChI | InChI | 1.03 | InChI=1S/C23H22F4N4O/c24-15-3-4-16-19(11-15)31(21(32)22(16)7-8-22)13-20-29-17-10-14(12-28)2-5-18(17)30(20)9-1-6-23(25,26)27/h2-5,10-11H,1,6-9,12-13,28H2 |
InChIKey | InChI | 1.03 | JOPCJJSYRPUEDS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NCc1ccc2n(CCCC(F)(F)F)c(CN3C(=O)C4(CC4)c5ccc(F)cc35)nc2c1 |
SMILES | CACTVS | 3.385 | NCc1ccc2n(CCCC(F)(F)F)c(CN3C(=O)C4(CC4)c5ccc(F)cc35)nc2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1CN)nc(n2CCCC(F)(F)F)CN3c4cc(ccc4C5(C3=O)CC5)F |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1CN)nc(n2CCCC(F)(F)F)CN3c4cc(ccc4C5(C3=O)CC5)F |