種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)c1ccccc1CC1=NC(=O)C(O)=C(N1)C(=O)NCCc1ccncc1 |
InChI | InChI | 1.06 | InChI=1S/C20H17F3N4O3/c21-20(22,23)14-4-2-1-3-13(14)11-15-26-16(17(28)19(30)27-15)18(29)25-10-7-12-5-8-24-9-6-12/h1-6,8-9,28H,7,10-11H2,(H,25,29)(H,26,27,30) |
InChIKey | InChI | 1.06 | FACMTIGIIYGQOE-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC1=C(NC(=NC1=O)Cc2ccccc2C(F)(F)F)C(=O)NCCc3ccncc3 |
SMILES | CACTVS | 3.385 | OC1=C(NC(=NC1=O)Cc2ccccc2C(F)(F)F)C(=O)NCCc3ccncc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CC2=NC(=O)C(=C(N2)C(=O)NCCc3ccncc3)O)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CC2=NC(=O)C(=C(N2)C(=O)NCCc3ccncc3)O)C(F)(F)F |