56069 -OEChem-10051720053D 43 44 0 1 0 0 0 0 0999 V2000 2.8871 -0.9225 -0.6534 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4072 3.7166 0.1247 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7964 2.2664 2.0565 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6708 2.8792 0.1687 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7134 1.4504 1.4337 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 -3.6484 0.4859 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 -0.4645 -1.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6986 -2.0263 -1.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 -3.0294 -0.7776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 -1.2912 0.6861 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5994 0.8460 -1.8248 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 -2.5282 1.0293 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3458 -1.3256 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -2.8706 2.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 -2.3223 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9457 0.4728 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9173 -0.8374 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2968 0.2669 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 1.7466 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5689 0.2125 0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1326 1.3684 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 2.8480 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -1.4533 -0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7881 0.6594 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 2.6589 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3376 0.0499 -0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 -1.0063 -1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4772 1.7940 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5872 0.4897 -1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 -0.4284 1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2553 -1.5420 1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 -3.2091 3.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 -3.6926 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6234 -2.0196 3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3514 -0.7853 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -4.4375 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 -0.7299 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 1.9142 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 0.6791 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1942 1.2216 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 3.8529 -0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9957 -2.2738 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0839 -1.4915 -2.3417 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 13 1 0 0 0 0 1 16 1 0 0 0 0 2 25 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 12 1 0 0 0 0 6 36 1 0 0 0 0 9 15 2 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 29 3 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 21 25 2 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 43 1 0 0 0 0 M END > DB02932 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LKJPYSCBVHEWIU-KRWDZBQOSA-N/SDF?record_type=3d > C[C@](O)(CS(=O)(=O)C1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F > InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m0/s1 > LKJPYSCBVHEWIU-KRWDZBQOSA-N > C18H14F4N2O4S > 430.373 > 430.061040456 > 5 > 43 > -1.7246763614676202e-05 > 37.05044911372302 > 1 > 2 > 0 > 1 > (2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzenesulfonyl)-2-hydroxy-2-methylpropanamide > 2.70 > 2.70929555 > -4.67 > 0 > 0 > 2 > 0 > 13.222331894153328 > 11.779099611050766 > -4.044979783200156 > 107.25999999999999 > 96.58950000000002 > 6 > 1 > 9.28e-03 g/l > tetrahydrofolic acid > 0 $$$$