種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)CCCC |
InChI | InChI | 1.03 | InChI=1S/C18H17F3N2O2/c1-2-3-9-23-17-13(5-4-6-14(17)18(19,20)21)16(22-23)12-8-7-11(24)10-15(12)25/h4-8,10,24-25H,2-3,9H2,1H3 |
InChIKey | InChI | 1.03 | SIJXMCUKTHJMFJ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCCCn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F |
SMILES | CACTVS | 3.370 | CCCCn1nc(c2ccc(O)cc2O)c3cccc(c13)C(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | CCCCn1c2c(cccc2C(F)(F)F)c(n1)c3ccc(cc3O)O |