1150567 -OEChem-10051721073D 57 60 0 1 0 0 0 0 0999 V2000 2.2815 -2.1290 1.9541 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3454 1.8191 -1.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0637 -0.1212 0.7814 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 -0.7887 -0.9486 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0653 -0.9859 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 -1.6134 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0453 -0.5699 0.5272 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9202 -2.0424 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 -0.2646 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 -1.4380 -2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 0.2806 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6076 0.4744 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2701 -1.2025 1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 0.4442 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -0.5208 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2467 -0.2615 -1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0475 1.2382 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7824 -0.7391 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0954 0.3385 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 1.0430 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7530 0.0608 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0048 -0.4623 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9569 1.6836 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7915 0.0936 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7435 2.2396 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6608 1.4445 1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6825 3.0370 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 -1.0578 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7692 -0.2503 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1127 -2.3808 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7573 -2.1381 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -0.0631 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 -2.4865 -2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1604 -2.8584 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1389 -0.9472 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 0.5869 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9877 -0.7258 -2.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8117 -2.2472 -2.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9766 1.0859 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7302 0.7159 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 0.2189 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 1.4672 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0744 0.4868 -2.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8186 -1.0673 -1.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 1.9940 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0523 -1.4998 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1134 -1.5160 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2589 2.3200 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5054 -0.5255 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6443 3.2922 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2738 1.8775 2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 3.5376 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8106 3.6962 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0700 2.8379 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8284 -1.0843 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3697 -2.0592 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8232 -0.7523 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > DB07701 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ADEBPBSSDYVVLD-HXUWFJFHSA-N/SDF?record_type=3d > [H][C@@]1(CC2CCN(CC3=CC=CC=C3)CC2)CC2=CC(OC)=C(OC)C=C2C1=O > InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1 > ADEBPBSSDYVVLD-HXUWFJFHSA-N > C24H29NO3 > 379.492 > 379.214743799 > 4 > 57 > 0.9925291332580625 > 43.29551722597086 > 1 > 0 > 0 > 1 > (2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one > 4.14 > 4.207932993666668 > -4.93 > 1 > 1 > 4 > 1 > 16.77622840044133 > 9.123372272319765 > 38.77 > 112.1147 > 6 > 1 > 4.50e-03 g/l > tetrahydrofolic acid > 1 $$$$