5280453 -OEChem-10051719083D 74 76 0 1 0 0 0 0 0999 V2000 8.5802 1.9693 0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3492 -0.6615 0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2374 1.0590 -2.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 -1.1350 -0.3477 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3210 -0.3907 -0.4735 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2252 -0.1553 0.5931 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9175 1.0959 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4896 1.2113 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -2.5069 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2498 -0.8550 -1.5861 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1626 -0.6449 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2825 -1.2990 -1.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 -3.0399 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -2.0233 1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 -0.0180 -1.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5515 -2.3498 -1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2919 0.0386 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 0.0171 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6192 0.9139 -0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6025 -0.4674 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5105 1.0829 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7341 0.2167 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0915 -0.3615 1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7647 1.7446 1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1362 -0.2367 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7496 1.5468 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0558 -0.2452 -0.1015 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7364 1.7403 -0.9652 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1250 1.1990 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9821 2.5548 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 -0.5032 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -0.1347 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6089 1.7348 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9243 1.4379 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 2.0224 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 1.4331 -0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5186 -3.2754 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6758 -2.4271 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 -0.7183 -2.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7714 -1.5790 -1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7593 -2.0795 -2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3077 -0.3772 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 -3.3407 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 -3.9491 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7318 -1.9266 2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -2.4792 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1594 -0.4046 -2.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2867 1.0102 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 -2.9681 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 -2.6113 -2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7716 -2.6390 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 0.9865 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 0.4036 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7017 -0.9993 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2323 0.5241 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2957 1.9091 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7206 -1.4419 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5116 0.1610 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0251 -1.4147 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 1.1043 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4509 1.9870 2.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3168 2.6935 1.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8558 -0.0700 1.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3844 -0.9472 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6961 -0.7030 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7373 -0.9173 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8343 2.7984 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7798 1.2325 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5967 1.8349 0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1593 2.0740 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0311 3.5350 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3243 2.4634 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9484 -0.5803 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3729 1.4461 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 70 1 0 0 0 0 2 27 1 0 0 0 0 2 73 1 0 0 0 0 3 28 1 0 0 0 0 3 74 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 2 0 0 0 0 20 57 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 29 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 M END > DB00136 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GMRQFYUYWCNGIN-NKMMMXOESA-N/SDF?record_type=3d > C[C@H](CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C > InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1 > GMRQFYUYWCNGIN-NKMMMXOESA-N > C27H44O3 > 416.6365 > 416.329045274 > 3 > 74 > -3.9835701844396075e-08 > 51.133139869364484 > 1 > 3 > 0 > 0 > (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol > 5.51 > 4.3507409966666675 > -4.80 > 1 > 0 > 3 > 0 > 15.288747760735944 > 14.392873609845417 > -1.2544418727034898 > 60.69 > 126.53249999999996 > 6 > 1 > 6.67e-03 g/l > biotin > 0 $$$$