種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C25H19F3N8O/c1-14-6-7-15(24(37)32-17-5-3-4-16(11-17)25(26,27)28)10-19(14)33-21-18-12-31-36(2)23(18)35-22(34-21)20-13-29-8-9-30-20/h3-13H,1-2H3,(H,32,37)(H,33,34,35) |
InChIKey | InChI | 1.03 | NPNYLZWEJSSGBG-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cnccn5 |
SMILES | CACTVS | 3.385 | Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cnccn5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cnccn4)C)C(=O)Nc5cccc(c5)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cnccn4)C)C(=O)Nc5cccc(c5)C(F)(F)F |