種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Fc4ccc(c1ncoc1c3ccc2nnc(n2c3)C(C)C)cc4 |
SMILES_CANONICAL | CACTVS | 3.341 | CC(C)c1nnc2ccc(cn12)c3ocnc3c4ccc(F)cc4 |
SMILES | CACTVS | 3.341 | CC(C)c1nnc2ccc(cn12)c3ocnc3c4ccc(F)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)c1nnc2n1cc(cc2)c3c(nco3)c4ccc(cc4)F |
SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)c1nnc2n1cc(cc2)c3c(nco3)c4ccc(cc4)F |
InChI | InChI | 1.03 | InChI=1S/C18H15FN4O/c1-11(2)18-22-21-15-8-5-13(9-23(15)18)17-16(20-10-24-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3 |
InChIKey | InChI | 1.03 | OVCXRBARSPBVMC-UHFFFAOYSA-N |