種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | Fc5cccc(F)c5C2=NCc1cnc(nc1c3ccc(Cl)cc23)Nc4ccc(C(=O)O)cc4 |
SMILES_CANONICAL | CACTVS | 3.352 | OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1 |
SMILES | CACTVS | 3.352 | OC(=O)c1ccc(Nc2ncc3CN=C(c4cc(Cl)ccc4c3n2)c5c(F)cccc5F)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(cc5)C(=O)O)F |
SMILES | OpenEye OEToolkits | 1.6.1 | c1cc(c(c(c1)F)C2=NCc3cnc(nc3-c4c2cc(cc4)Cl)Nc5ccc(cc5)C(=O)O)F |
InChI | InChI | 1.03 | InChI=1S/C25H15ClF2N4O2/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34/h1-10,12H,11H2,(H,33,34)(H,30,31,32) |
InChIKey | InChI | 1.03 | HHFBDROWDBDFBR-UHFFFAOYSA-N |