種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Fc1cccc(c1)Cn3ncc2cc(ccc23)Nc4ncnc(N)c4\C=N\OCCOC |
SMILES_CANONICAL | CACTVS | 3.341 | COCCO/N=C/c1c(N)ncnc1Nc2ccc3n(Cc4cccc(F)c4)ncc3c2 |
SMILES | CACTVS | 3.341 | COCCON=Cc1c(N)ncnc1Nc2ccc3n(Cc4cccc(F)c4)ncc3c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COCCO/N=C/c1c(ncnc1Nc2ccc3c(c2)cnn3Cc4cccc(c4)F)N |
SMILES | OpenEye OEToolkits | 1.5.0 | COCCON=Cc1c(ncnc1Nc2ccc3c(c2)cnn3Cc4cccc(c4)F)N |
InChI | InChI | 1.03 | InChI=1S/C22H22FN7O2/c1-31-7-8-32-28-12-19-21(24)25-14-26-22(19)29-18-5-6-20-16(10-18)11-27-30(20)13-15-3-2-4-17(23)9-15/h2-6,9-12,14H,7-8,13H2,1H3,(H3,24,25,26,29)/b28-12+ |
InChIKey | InChI | 1.03 | KSGYKTRNRCPDHT-KVSWJAHQSA-N |