25134253 -OEChem-10051721083D 52 53 0 0 0 0 0 0 0999 V2000 -3.5426 4.0186 0.2648 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 4.0071 -0.3139 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 -0.9707 -1.7526 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7343 -1.9698 0.3549 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 -0.8726 -1.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 -1.1414 0.9564 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5952 -0.9134 0.1521 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 -1.8428 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 -1.1210 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 -2.6235 0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -0.3027 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 -1.7553 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 -0.3584 1.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 0.2153 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6896 -0.5539 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5815 0.4417 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 -0.6182 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2245 1.5972 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8437 1.7339 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9778 -0.0697 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2885 2.1459 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1652 1.3124 -0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2912 2.4835 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 -2.6109 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9019 -0.2314 -1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 -2.5517 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -1.8651 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 -0.4624 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 -3.0409 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 -3.4729 0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 0.5393 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2208 0.1228 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6362 -2.4002 2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 -0.9912 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3281 0.4402 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3033 -0.9938 2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 -0.5063 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4418 0.6626 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9642 -0.0335 1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5403 2.2474 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 1.5271 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 2.3853 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9746 1.7927 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5905 1.8536 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1069 2.7501 -1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 -3.4409 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 -1.9357 -1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 -3.0244 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 4.3657 -1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4887 -1.0195 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5226 0.4158 -2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5795 0.2959 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 23 1 0 0 0 0 2 49 1 0 0 0 0 3 15 2 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > DB07738 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HESMISSJMKCCAV-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(OC)C(CN2CCC(CC2)NC(=O)CCCS)=CC(Br)=C1 > InChI=1S/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22) > HESMISSJMKCCAV-UHFFFAOYSA-N > C18H27BrN2O3S > 431.388 > 430.092576077 > 4 > 52 > 0.30230212104452375 > 43.19630199398794 > 1 > 2 > 0 > 1 > N-{1-[(5-bromo-2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-4-sulfanylbutanamide > 2.96 > 2.3578723673333335 > -4.87 > 0 > 0 > 2 > 0 > 15.14705163246858 > 10.196586695172439 > 6.638081993953387 > 50.800000000000004 > 107.16069999999999 > 8 > 1 > 5.78e-03 g/l > biotin > 0 $$$$