種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Fc2ccc(c(c1cccnc1)c2)C3Cc4nc(nc(c4\C(=N\O)C3)C)N |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1nc(N)nc2C[C@@H](C\C(=N/O)c12)c3ccc(F)cc3c4cccnc4 |
SMILES | CACTVS | 3.341 | Cc1nc(N)nc2C[CH](CC(=NO)c12)c3ccc(F)cc3c4cccnc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c\2c(nc(n1)N)C[C@@H](C/C2=N\O)c3ccc(cc3c4cccnc4)F |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c2c(nc(n1)N)CC(CC2=NO)c3ccc(cc3c4cccnc4)F |
InChI | InChI | 1.03 | InChI=1S/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,27H,7-8H2,1H3,(H2,22,24,25)/b26-18+/t13-/m0/s1 |
InChIKey | InChI | 1.03 | KYIXUSLGFINPTC-WVFAEZDRSA-N |