5601 -OEChem-10051720423D 19 19 0 0 0 0 0 0 0999 V2000 -3.4350 -1.0935 0.0216 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6495 1.7614 0.0215 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8158 0.2793 -1.0707 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7856 0.2497 1.1079 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -1.9220 0.0371 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9634 -1.6777 -0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 0.2174 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 -0.6995 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0872 -0.0735 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 -0.4575 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 1.2451 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 0.4551 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7816 1.4518 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4786 0.2639 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4104 0.8311 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4149 0.8576 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 2.0484 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2602 2.4224 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 0.1282 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 6 10 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 M END > DB04795 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TXBBUSUXYMIVOS-UHFFFAOYSA-N/SDF?record_type=3d > FC(F)(F)C(=O)CC(=O)C1=CC=CS1 > InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2 > TXBBUSUXYMIVOS-UHFFFAOYSA-N > C8H5F3O2S > 222.184 > 221.996234709 > 2 > 19 > -0.26718333212693407 > 16.73972150734432 > 1 > 0 > 0 > 0 > 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione > 2.37 > 2.7979573146666663 > -3.47 > 0 > 0 > 1 > 0 > 7.4381859770046255 > -7.991650685153958 > 34.14 > 44.2561 > 4 > 1 > 7.52e-02 g/l > biotin > 1 $$$$