種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1cc(cc(F)c1O)Nc1ncc2N(Cc3ccno3)C(=O)C(C)N(CC#C)c2n1 |
InChI | InChI | 1.06 | InChI=1S/C20H16F2N6O3/c1-3-6-27-11(2)19(30)28(10-13-4-5-24-31-13)16-9-23-20(26-18(16)27)25-12-7-14(21)17(29)15(22)8-12/h1,4-5,7-9,11,29H,6,10H2,2H3,(H,23,25,26)/t11-/m0/s1 |
InChIKey | InChI | 1.06 | DFEBWFCZSQPYKA-NSHDSACASA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(Cc4oncc4)C1=O |
SMILES | CACTVS | 3.385 | C[CH]1N(CC#C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(Cc4oncc4)C1=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)Cc4ccno4 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(=O)N(c2cnc(nc2N1CC#C)Nc3cc(c(c(c3)F)O)F)Cc4ccno4 |