46861623 -OEChem-01041817523D 60 63 0 0 0 0 0 0 0999 V2000 -7.1456 -0.1481 -0.4641 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 6.4326 -0.2416 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 5.2377 -2.0187 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 4.8601 -0.8156 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 0.3775 0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6857 -3.0441 -1.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9101 -1.0006 -1.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7949 0.4180 0.7118 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 0.5470 0.1602 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2239 -2.7501 0.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0703 -2.4288 1.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3369 -3.3787 -0.0881 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0968 -2.7469 -0.3391 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 -0.1230 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 -1.4566 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 -1.5869 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 -2.1853 -0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9945 -2.1868 -0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7866 -0.1307 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 1.9412 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5075 0.7097 -0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 2.8443 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 -2.4276 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1892 -2.4635 -1.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6613 2.3858 1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 4.1923 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 -3.1799 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6156 3.7337 2.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3102 -3.2004 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 4.6369 1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9224 -2.7399 1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -2.3982 0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 5.1579 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7246 -1.0049 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9582 -1.3805 1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0893 -0.6756 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1936 -2.0393 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5185 1.2018 -1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0421 -3.2534 -0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 0.9564 0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 0.2126 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3116 1.6373 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 2.5059 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 -2.1761 -2.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 1.6933 2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 -1.8722 1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2338 -4.1107 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3353 -3.4510 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1402 4.0789 2.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1088 -3.6145 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8685 5.6822 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9561 -3.2262 1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6981 -3.2874 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8985 -1.7029 2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4539 -1.1304 2.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 0.1295 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6359 -2.3452 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9602 0.7981 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8776 1.8248 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3696 1.7849 -1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 34 1 0 0 0 0 1 38 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 33 1 0 0 0 0 5 19 2 0 0 0 0 6 23 2 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 31 1 0 0 0 0 11 23 1 0 0 0 0 11 27 1 0 0 0 0 11 46 1 0 0 0 0 12 29 2 0 0 0 0 13 32 2 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 39 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 22 43 1 0 0 0 0 24 29 1 0 0 0 0 24 44 1 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 26 30 1 0 0 0 0 26 33 1 0 0 0 0 27 32 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 35 36 2 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 37 57 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > DB11863 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QNQZWEGMKJBHEM-UHFFFAOYSA-N/SDF?record_type=3d > CN1N=CC=C1C1=C(C)N(C2=CC=CC(=C2)C(F)(F)F)C(=O)C(=C1)C(=O)NCC1=NC=C(C=C1)S(C)(=O)=O > InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34) > QNQZWEGMKJBHEM-UHFFFAOYSA-N > C25H22F3N5O4S > 545.54 > 545.134459871 > 6 > 60 > 52.245423069141 > 1 > 1 > 0 > 0 > N-[(5-methanesulfonylpyridin-2-yl)methyl]-6-methyl-5-(1-methyl-1H-pyrazol-5-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide > 2.82 > 1.2747350296666675 > -5.30 > 1 > 4 > 0 > 16.108446162091713 > 12.167499545032994 > 2.0022474581199607 > 114.25999999999999 > 146.40060000000003 > 7 > 0 > 2.75e-03 g/l > N-[(5-methanesulfonylpyridin-2-yl)methyl]-6-methyl-5-(2-methylpyrazol-3-yl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide > 0 $$$$