107778 -OEChem-10061700063D 66 68 0 1 0 0 0 0 0999 V2000 -1.2579 1.8552 1.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8293 -0.6543 -2.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3611 -3.4609 -2.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0206 0.1947 1.1495 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5342 -0.0600 -0.2920 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6840 1.6380 1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5056 -0.1937 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6713 -1.5657 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1332 0.4823 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 1.3927 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9837 -2.1682 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0523 1.8375 3.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3727 2.7463 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8135 -1.5274 0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8501 2.0382 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 0.1294 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 1.5031 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 1.8844 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 0.6313 -1.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 0.9002 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3116 -3.5234 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 3.0235 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9379 2.8723 -2.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 0.0061 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 -1.0584 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 -1.9684 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3666 -3.0134 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4576 -3.9412 2.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 -0.4819 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1813 0.4945 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7807 -0.2385 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1532 0.5525 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6036 -1.7095 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 -2.1352 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1330 1.8007 3.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 2.8045 3.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5756 1.0744 3.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1144 2.6999 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0418 3.7340 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4621 2.7069 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7616 -1.9818 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 2.5747 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5116 0.3439 -2.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 1.3594 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 0.2654 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2714 -3.9054 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5387 -4.2436 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 2.5733 1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 3.9311 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3716 3.3422 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7456 2.2572 -3.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 3.6866 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 3.3173 -2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 0.6143 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 -0.4948 0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 -0.7713 -3.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 -1.6715 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1206 -0.5612 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0720 -2.8441 -2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 -2.4699 1.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4728 -1.3625 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3320 -2.5150 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1705 -3.6093 0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5170 -4.4805 2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6831 -3.3803 3.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2518 -4.6791 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 16 1 0 0 0 0 2 56 1 0 0 0 0 3 21 1 0 0 0 0 3 59 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 18 2 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 M END > DB06444 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SSQJFGMEZBFMNV-PMACEKPBSA-N/SDF?record_type=3d > CCCCCCC(C)(C)C1=CC(O)=C2[C@H]3CC(CO)=CC[C@@H]3C(C)(C)OC2=C1 > InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m0/s1 > SSQJFGMEZBFMNV-PMACEKPBSA-N > C25H38O3 > 386.576 > 386.282095084 > 3 > 66 > 47.40116837854981 > 1 > 2 > 0 > 0 > (6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6H,6aH,7H,10H,10aH-benzo[c]isochromen-1-ol > 8.03 > 6.139589497 > -5.42 > 1 > 3 > 0 > 15.16010658038596 > 9.98389607485186 > -2.7287714683784516 > 49.69 > 116.73389999999999 > 7 > 0 > 1.48e-03 g/l > dexanabinol > 0 $$$$