21081761 -OEChem-10051720523D 50 54 0 0 0 0 0 0 0999 V2000 -2.7851 -1.1285 -3.1227 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4927 -3.4865 0.2738 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7104 -0.0908 -1.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 -0.4313 0.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 2.3990 1.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9916 0.8568 0.1919 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1573 -0.1447 1.6941 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 1.0137 -0.6271 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7518 -2.1009 1.6673 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4938 -0.1499 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3821 -0.7279 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 1.8614 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1065 -0.8827 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9018 -0.2721 0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5978 0.6442 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6664 0.7355 -0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2145 1.0676 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3704 0.1821 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 2.1537 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 1.7973 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2635 3.0733 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2323 1.0427 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 3.2265 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9721 -1.9895 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0606 -0.0730 -1.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6243 1.2674 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4125 -0.3498 -2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 0.9907 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2027 -0.1103 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4763 -1.5198 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6760 -2.6089 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0779 -1.1961 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3515 -2.6056 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 -2.4438 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0150 1.8772 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5464 2.2870 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 3.9729 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7811 -0.4323 2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 0.5896 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0018 1.7638 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0890 4.2213 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1264 -2.4953 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 -0.4943 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 1.9027 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 1.4207 0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5646 0.8332 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4963 -1.6824 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3712 -3.5935 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0885 -1.0731 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0255 -3.5743 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 34 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 15 2 0 0 0 0 5 20 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 7 38 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 39 1 0 0 0 0 9 13 2 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 24 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 21 2 0 0 0 0 14 29 2 0 0 0 0 14 30 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 22 2 0 0 0 0 17 35 1 0 0 0 0 18 27 2 0 0 0 0 18 28 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 31 2 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 28 45 1 0 0 0 0 29 32 1 0 0 0 0 29 46 1 0 0 0 0 30 33 2 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 32 34 2 0 0 0 0 32 49 1 0 0 0 0 33 34 1 0 0 0 0 33 50 1 0 0 0 0 M END > DB06896 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OBSFXHDOLBYWRJ-UHFFFAOYSA-N/SDF?record_type=3d > FC1=CC=C(C=C1)N1C=CC=C(C(=O)NC2=CC=C(OC3=CC=NC4=C3C=CN4)C(F)=C2)C1=O > InChI=1S/C25H16F2N4O3/c26-15-3-6-17(7-4-15)31-13-1-2-19(25(31)33)24(32)30-16-5-8-22(20(27)14-16)34-21-10-12-29-23-18(21)9-11-28-23/h1-14H,(H,28,29)(H,30,32) > OBSFXHDOLBYWRJ-UHFFFAOYSA-N > C25H16F2N4O3 > 458.4163 > 458.119046808 > 3 > 50 > 0.0013126821058103394 > 44.8579769207899 > 1 > 2 > 0 > 1 > N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide > 4.31 > 3.9542840783333326 > -5.42 > 0 > 0 > 5 > 0 > 14.166983071488369 > 13.096558442377146 > 4.1190177501653835 > 87.32 > 122.62700000000001 > 5 > 1 > 1.73e-03 g/l > biotin > 0 $$$$