種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1ccc2c3c(ncnc3[NH]c2c1)NN1CCCC1=O |
InChI | InChI | 1.06 | InChI=1S/C14H12FN5O/c15-8-3-4-9-10(6-8)18-13-12(9)14(17-7-16-13)19-20-5-1-2-11(20)21/h3-4,6-7H,1-2,5H2,(H2,16,17,18,19) |
InChIKey | InChI | 1.06 | NFUGNDSRCURWKQ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc2c([nH]c3ncnc(NN4CCCC4=O)c23)c1 |
SMILES | CACTVS | 3.385 | Fc1ccc2c([nH]c3ncnc(NN4CCCC4=O)c23)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)NN4CCCC4=O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2c(cc1F)[nH]c3c2c(ncn3)NN4CCCC4=O |