10477723 -OEChem-10051721093D 53 55 0 0 0 0 0 0 0999 V2000 3.9951 -1.0048 2.7399 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6251 -1.2304 1.3269 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 0.7516 1.7971 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0121 -1.6815 -2.1958 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 5.7978 -0.1094 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 -1.8029 -0.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1141 -0.3317 0.1086 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4697 3.9056 1.2139 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8189 -0.1892 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1639 0.3902 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -0.6281 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1968 1.9105 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 -1.2566 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8853 -0.2880 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 -1.1660 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 -0.8257 -1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4738 -0.5324 1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2469 -2.5514 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 -1.7148 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5774 2.4887 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1032 0.5669 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 -1.9836 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6180 1.9728 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 -3.9379 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4019 -2.3115 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5523 -4.5113 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5538 -3.6981 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8906 2.6130 1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9564 2.6732 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5598 3.9344 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7517 4.6412 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -0.0895 -0.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4305 0.1669 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 2.3867 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8852 2.1869 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1276 0.0527 -2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9611 -1.5112 1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9575 -0.8671 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1274 -2.0945 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5668 3.5748 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8999 2.2768 -2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3172 2.0677 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0684 0.4413 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2684 0.3608 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 0.0580 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 -4.5826 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2087 -1.7201 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6706 -5.5908 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4516 -4.1452 1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 2.1596 2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5419 2.1547 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 4.3367 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8071 4.4644 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 22 2 0 0 0 0 5 31 2 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 6 39 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 45 1 0 0 0 0 8 28 1 0 0 0 0 8 31 1 0 0 0 0 8 52 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 20 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 16 2 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 24 2 0 0 0 0 19 25 2 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 M END > DB07831 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SHSORWZDEKFFLP-UHFFFAOYSA-N/SDF?record_type=3d > CCCC1=CC=C(NC(=O)C2=CC=CC=C2NCC2=CNC(=O)C=C2)C=C1C(F)(F)F > InChI=1S/C23H22F3N3O2/c1-2-5-16-9-10-17(12-19(16)23(24,25)26)29-22(31)18-6-3-4-7-20(18)27-13-15-8-11-21(30)28-14-15/h3-4,6-12,14,27H,2,5,13H2,1H3,(H,28,30)(H,29,31) > SHSORWZDEKFFLP-UHFFFAOYSA-N > C23H22F3N3O2 > 429.4349 > 429.166411578 > 3 > 53 > -4.459340912637988e-05 > 43.13866092071982 > 1 > 3 > 0 > 1 > 2-{[(6-oxo-1,6-dihydropyridin-3-yl)methyl]amino}-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide > 4.06 > 4.966345035000002 > -5.50 > 1 > 0 > 3 > 0 > 15.7946526095633 > 11.237408112194244 > 2.1236454344219324 > 70.22999999999999 > 117.84289999999999 > 8 > 1 > 1.37e-03 g/l > tetrahydrofolic acid > 0 $$$$