種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | FC(F)(F)Oc1cccc(c1)N1C=CC(=O)C(=N1)c1ccnn1c1ccnc2ccccc12 |
InChI | InChI | 1.03 | InChI=1S/C23H14F3N5O2/c24-23(25,26)33-16-5-3-4-15(14-16)30-13-10-21(32)22(29-30)20-9-12-28-31(20)19-8-11-27-18-7-2-1-6-17(18)19/h1-14H |
InChIKey | InChI | 1.03 | IRTJQLAEPPEAQZ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccnc5ccccc45 |
SMILES | CACTVS | 3.385 | FC(F)(F)Oc1cccc(c1)N2C=CC(=O)C(=N2)c3ccnn3c4ccnc5ccccc45 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(ccn2)n3c(ccn3)C4=NN(C=CC4=O)c5cccc(c5)OC(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)c(ccn2)n3c(ccn3)C4=NN(C=CC4=O)c5cccc(c5)OC(F)(F)F |