16122638 -OEChem-10051721133D 49 51 0 1 0 0 0 0 0999 V2000 -0.2797 -2.3236 0.2291 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 0.8395 -0.4637 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 1.8204 -1.9277 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 -2.5603 0.2983 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 2.4295 0.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5227 -0.4694 -0.2372 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5979 -1.1294 -0.4824 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5212 -0.0289 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 -2.2537 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 -0.6078 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -2.9426 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 -1.9290 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9125 0.0897 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9950 -0.5311 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 -0.7247 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7809 1.4826 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 2.0951 1.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5851 3.8482 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 -1.3798 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 1.8214 2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9359 4.5164 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9317 -0.8047 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1056 -1.4447 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1961 -0.5442 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7712 0.7312 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5227 -1.5698 -1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7225 0.5853 0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5698 0.6344 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4192 -1.8310 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1639 -3.0056 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7865 -3.5635 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 -3.6059 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7629 -1.2988 -0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1629 0.2527 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1358 -0.0907 0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7724 0.4875 -0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4507 1.2184 1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 2.9222 2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 3.9606 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 4.3342 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4653 1.6559 3.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 2.6671 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0265 0.9376 1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8115 5.5762 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 4.0496 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5221 4.4449 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2140 -2.4945 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2393 -0.8181 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3818 1.6047 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 22 1 0 0 0 0 2 25 1 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > DB08033 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UQKSYQYWUHUIEH-GFCCVEGCSA-N/SDF?record_type=3d > [H][C@@]1(C)CCC2=C(C1)C(C(=O)N(CC)CC)=C(NC(=O)C1=CC=CS1)S2 > InChI=1S/C19H24N2O2S2/c1-4-21(5-2)19(23)16-13-11-12(3)8-9-14(13)25-18(16)20-17(22)15-7-6-10-24-15/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H,20,22)/t12-/m1/s1 > UQKSYQYWUHUIEH-GFCCVEGCSA-N > C19H24N2O2S2 > 376.536 > 376.127919402 > 2 > 49 > -1.2584496061631964e-07 > 41.473624996773886 > 1 > 1 > 0 > 1 > (5R)-N,N-diethyl-5-methyl-2-(thiophene-2-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide > 4.01 > 5.4577709766666676 > -4.15 > 0 > 0 > 3 > 0 > 13.88422081356981 > -1.3273461495987173 > 49.410000000000004 > 105.08499999999998 > 5 > 0 > 2.68e-02 g/l > tetrahydrofolic acid > 0 $$$$