3191 -OEChem-10051722333D 74 77 0 0 0 0 0 0 0999 V2000 2.7844 0.0703 -0.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 0.8789 2.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3626 3.4824 0.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 1.4279 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6248 1.4972 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6804 2.0153 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 2.9128 1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 3.4133 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 2.8847 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 3.4976 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9985 -0.3048 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3452 2.9015 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9358 -1.7570 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 0.0051 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 1.4136 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5078 -1.7912 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4606 0.5854 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4464 -0.9639 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6467 -2.1866 1.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4287 0.3135 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 -2.6648 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0924 -0.0180 -1.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1304 -3.2885 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8000 -1.8318 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9025 -1.2199 -2.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6891 1.1586 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2249 -0.7623 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6820 0.3840 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2178 -1.5370 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5893 -3.5242 2.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 0.5991 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 -4.0024 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2024 0.2673 -2.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -4.4320 1.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4257 0.5759 -2.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3639 2.0342 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8008 0.7747 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 1.1861 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 2.0553 -2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 1.3475 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5012 2.9266 2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 3.5702 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0055 4.0966 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 3.8009 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3560 3.1121 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 1.7929 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5917 3.3541 2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0045 4.5807 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0968 0.2744 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0163 3.4149 1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 3.0744 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2468 -1.4915 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5319 0.3400 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 -2.3581 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1525 -0.2645 -2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9006 -3.8094 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2671 -3.3771 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9591 -3.8298 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5834 -2.2334 0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2360 -0.8356 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5707 -2.4633 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6623 -1.8433 -3.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3142 -0.2073 -2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0302 -1.1749 -3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6302 0.8549 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9813 -2.5782 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9054 2.2016 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2717 -1.2234 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1422 -3.8587 3.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4911 0.8402 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 -4.7100 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1150 0.2474 -3.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -5.4734 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2900 0.7978 -2.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 2 15 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 36 1 0 0 0 0 5 7 1 0 0 0 0 5 37 1 0 0 0 0 5 38 1 0 0 0 0 6 8 1 0 0 0 0 6 39 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 49 1 0 0 0 0 12 15 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 52 1 0 0 0 0 20 31 1 0 0 0 0 20 53 1 0 0 0 0 21 32 2 0 0 0 0 21 54 1 0 0 0 0 22 33 2 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 28 1 0 0 0 0 26 67 1 0 0 0 0 27 29 2 0 0 0 0 27 68 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 30 34 2 0 0 0 0 30 69 1 0 0 0 0 31 35 2 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 71 1 0 0 0 0 33 35 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 M END > DB11742 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MJJALKDDGIKVBE-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1 > InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 > MJJALKDDGIKVBE-UHFFFAOYSA-N > C32H39NO2 > 469.6576 > 469.298079497 > 3 > 74 > 55.413037745369195 > 1 > 0 > 0 > 0 > 1-(4-tert-butylphenyl)-4-[4-(diphenylmethoxy)piperidin-1-yl]butan-1-one > 6.89 > 6.963021436 > -6.86 > 1 > 4 > 1 > 16.450401897698235 > 8.434521437507343 > 29.54 > 145.38100000000003 > 10 > 0 > 6.47e-05 g/l > kestin > 1 $$$$