種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.03 | InChI=1S/C21H16FN3O4/c1-11-23-20-18(21(28)25(11)10-17(26)27)15-9-13(22)5-8-16(15)24-19(20)12-3-6-14(29-2)7-4-12/h3-9H,10H2,1-2H3,(H,26,27) |
InChIKey | InChI | 1.03 | DFNWHBVRWCMUBN-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)c2nc3ccc(F)cc3c4C(=O)N(CC(O)=O)C(=Nc24)C |
SMILES | CACTVS | 3.385 | COc1ccc(cc1)c2nc3ccc(F)cc3c4C(=O)N(CC(O)=O)C(=Nc24)C |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=Nc2c(c3cc(ccc3nc2c4ccc(cc4)OC)F)C(=O)N1CC(=O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1=Nc2c(c3cc(ccc3nc2c4ccc(cc4)OC)F)C(=O)N1CC(=O)O |