54477 -OEChem-10051719143D 45 46 0 1 0 0 0 0 0999 V2000 4.1332 3.1290 -0.1507 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 -1.1393 -1.4015 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3225 1.8985 -0.6221 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 -2.6006 0.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1234 -0.1277 0.2147 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.4507 -0.6463 0.7856 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6848 0.1704 0.2461 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6011 1.3235 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9777 1.9788 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7799 1.1820 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8306 -1.0156 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5220 -0.9290 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0114 -1.2052 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 -0.7390 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8461 -0.3421 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 0.9732 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7351 -1.3027 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 1.3424 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0536 -0.9338 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4578 0.3888 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 2.0735 -2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -3.4788 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 0.5401 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 0.9775 2.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 2.0379 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9193 3.0371 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4354 1.9135 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7166 1.6671 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8311 1.1322 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 -1.8408 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1435 -1.3935 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2423 -0.4478 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 -1.8969 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1152 -0.3054 1.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2574 -1.9271 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6017 -0.3046 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3367 -1.6343 0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7711 -1.6709 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4894 0.6579 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7853 3.0625 -2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1857 2.0139 -2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 1.3217 -2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -4.4377 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 -3.0830 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5604 -3.6444 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 14 2 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > DB00409 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GUJRSXAPGDDABA-NSHDSACASA-N/SDF?record_type=3d > CCN1CCC[C@H]1CNC(=O)C1=C(OC)C=CC(Br)=C1OC > InChI=1S/C16H23BrN2O3/c1-4-19-9-5-6-11(19)10-18-16(20)14-13(21-2)8-7-12(17)15(14)22-3/h7-8,11H,4-6,9-10H2,1-3H3,(H,18,20)/t11-/m0/s1 > GUJRSXAPGDDABA-NSHDSACASA-N > C16H23BrN2O3 > 371.269 > 370.089205259 > 4 > 45 > 0.9616613768408316 > 36.246314686031766 > 1 > 1 > 0 > 1 > 3-bromo-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2,6-dimethoxybenzamide > 2.94 > 2.341989283666666 > -3.47 > 0 > 1 > 2 > 1 > 13.061706116866661 > 8.399395861701947 > 50.800000000000004 > 90.56120000000001 > 6 > 1 > 1.27e-01 g/l > biotin > 0 $$$$