9458 -OEChem-10051723333D 24 24 0 0 0 0 0 0 0999 V2000 4.0532 -0.6663 0.3404 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6031 0.7763 -1.2153 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3398 1.3172 0.8744 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5928 1.1202 -0.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4783 -2.5770 0.7363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1608 -1.1448 -0.8913 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 1.6794 1.4846 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 -0.1809 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 0.2475 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8962 -1.0798 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 0.6969 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 -1.5083 0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1307 -1.9576 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 0.2994 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2671 -1.5699 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 1.8083 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2243 2.7393 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9436 1.7319 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 -2.2075 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0641 -3.0004 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7988 3.4695 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6477 3.2739 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0196 2.1669 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 -2.9015 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 5 15 1 0 0 0 0 5 24 1 0 0 0 0 6 15 2 0 0 0 0 7 16 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 M END > DB08814 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RMWVZGDJPAKBDE-UHFFFAOYSA-N/SDF?record_type=3d > CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(O)=O > InChI=1S/C10H7F3O4/c1-5(14)17-8-4-6(10(11,12)13)2-3-7(8)9(15)16/h2-4H,1H3,(H,15,16) > RMWVZGDJPAKBDE-UHFFFAOYSA-N > C10H7F3O4 > 248.157 > 248.029643194 > 3 > 24 > 19.320605911759145 > 1 > 1 > 0 > 1 > 2-(acetyloxy)-4-(trifluoromethyl)benzoic acid > 2.40 > 2.1159381799999997 > -2.55 > 0 > 1 > -1 > 3.3857319121006535 > -7.144951074329635 > 63.60000000000001 > 50.420300000000005 > 4 > 1 > 6.96e-01 g/l > triflusal > 0 $$$$