種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2c(c1ccc(F)cc1)cc(c(c2C(=O)NCc3ncn(C)c3)O)O |
InChI | InChI | 1.03 | InChI=1S/C18H16FN3O3/c1-22-9-14(21-10-22)8-20-18(25)15-6-12(7-16(23)17(15)24)11-2-4-13(19)5-3-11/h2-7,9-10,23-24H,8H2,1H3,(H,20,25) |
InChIKey | InChI | 1.03 | ICFMTNZFOIXRGG-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cnc(CNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3)c1 |
SMILES | CACTVS | 3.385 | Cn1cnc(CNC(=O)c2cc(cc(O)c2O)c3ccc(F)cc3)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cn1cc(nc1)CNC(=O)c2cc(cc(c2O)O)c3ccc(cc3)F |
SMILES | OpenEye OEToolkits | 1.7.6 | Cn1cc(nc1)CNC(=O)c2cc(cc(c2O)O)c3ccc(cc3)F |