種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | n15c(c(nc(c1)c2cnn(C)c2)c3cn(nc3)C4(CN(C4)CC(F)(F)F)CC#N)ccn5 |
InChI | InChI | 1.03 | InChI=1S/C20H18F3N9/c1-29-8-14(6-26-29)16-10-31-17(2-5-25-31)18(28-16)15-7-27-32(9-15)19(3-4-24)11-30(12-19)13-20(21,22)23/h2,5-10H,3,11-13H2,1H3 |
InChIKey | InChI | 1.03 | CVWIGSVNTPFWIS-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)C5(CC#N)CN(CC(F)(F)F)C5 |
SMILES | CACTVS | 3.385 | Cn1cc(cn1)c2cn3nccc3c(n2)c4cnn(c4)C5(CC#N)CN(CC(F)(F)F)C5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)c2cn3c(ccn3)c(n2)c4cnn(c4)C5(CN(C5)CC(F)(F)F)CC#N |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cc(cn1)c2cn3c(ccn3)c(n2)c4cnn(c4)C5(CN(C5)CC(F)(F)F)CC#N |