種別 | プログラム | バージョン | 表記 |
InChI | InChI | 1.06 | InChI=1S/C27H25F3N8O/c1-15(2)37-13-20(27(28,29)30)35-24(37)18-6-4-16(5-7-18)12-38-25-19(11-34-38)10-31-23(36-25)21-22(17-8-9-17)32-14-33-26(21)39-3/h4-7,10-11,13-15,17H,8-9,12H2,1-3H3 |
InChIKey | InChI | 1.06 | KCBWAFJCKVKYHO-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ncnc(C2CC2)c1c3ncc4cnn(Cc5ccc(cc5)c6nc(cn6C(C)C)C(F)(F)F)c4n3 |
SMILES | CACTVS | 3.385 | COc1ncnc(C2CC2)c1c3ncc4cnn(Cc5ccc(cc5)c6nc(cn6C(C)C)C(F)(F)F)c4n3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)n1cc(nc1c2ccc(cc2)Cn3c4c(cnc(n4)c5c(ncnc5OC)C6CC6)cn3)C(F)(F)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)n1cc(nc1c2ccc(cc2)Cn3c4c(cnc(n4)c5c(ncnc5OC)C6CC6)cn3)C(F)(F)F |