447559 -OEChem-10051720223D 48 50 0 1 0 0 0 0 0999 V2000 -8.5390 2.5757 0.1560 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1234 -2.4109 -1.1988 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8091 -1.1059 1.2788 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2956 1.4108 -0.2577 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.1661 -0.6040 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4449 -0.7547 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 -1.6461 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6382 0.0258 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 0.2965 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 -1.8600 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 -0.9525 0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3654 -1.8629 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2388 0.1071 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1935 -0.0334 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6767 1.8567 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8729 1.1064 -1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5706 -0.2918 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6906 -1.6989 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7987 -0.5220 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 -1.1979 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4043 2.1097 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0348 1.8659 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7326 0.4677 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9646 1.5466 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6148 1.1585 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6522 0.4137 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 1.1254 1.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4748 -2.7102 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0652 -2.3696 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2217 0.8003 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 -0.3319 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8150 -0.5709 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9940 1.7156 0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7453 2.9315 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 1.3697 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4053 -1.1292 1.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6784 -2.7872 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 -1.4561 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3734 -0.3216 -1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5018 -1.4077 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 1.9184 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5306 3.1946 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5980 1.8423 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2005 2.7035 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4470 0.2057 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4437 1.2802 -2.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2993 -0.0613 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8726 0.2636 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 27 1 0 0 0 0 10 11 2 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 25 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 17 23 2 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 M END > DB03771 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KCNKJCHARANTIP-SNAWJCMRSA-N/SDF?record_type=3d > CN(CC=C)C\C=C\COC1=CC2=C(C=C1)C(=CO2)C1=CC=C(Br)C=C1 > InChI=1S/C22H22BrNO2/c1-3-12-24(2)13-4-5-14-25-19-10-11-20-21(16-26-22(20)15-19)17-6-8-18(23)9-7-17/h3-11,15-16H,1,12-14H2,2H3/b5-4+ > KCNKJCHARANTIP-SNAWJCMRSA-N > C22H22BrNO2 > 412.32 > 411.0833916 > 2 > 48 > 0.9729900731804425 > 42.62916890806565 > 1 > 0 > 0 > 0 > [(2E)-4-{[3-(4-bromophenyl)-1-benzofuran-6-yl]oxy}but-2-en-1-yl](methyl)(prop-2-en-1-yl)amine > 6.00 > 5.667785957333335 > -4.87 > 1 > 1 > 3 > 1 > 8.556584999516982 > 25.61 > 111.62170000000002 > 8 > 0 > 5.59e-03 g/l > biotin > 1 $$$$