9547481 -OEChem-05282016393D 77 79 0 1 0 0 0 0 0999 V2000 -8.4972 -2.2081 2.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 -0.8203 2.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0631 -3.4552 -0.9690 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6095 1.7504 -0.2658 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9289 0.9800 -0.5283 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3003 0.5655 0.1437 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4788 -0.2957 -1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.5034 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6988 2.7697 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0234 1.7390 -1.2650 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7133 1.0097 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1187 2.4791 -1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5117 2.7276 1.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 2.3166 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2459 0.8232 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3692 3.0174 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 0.3269 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9245 0.3235 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1717 -0.5266 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1486 0.7682 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8222 -0.9638 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2431 0.0849 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0502 -1.8864 0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6370 0.5562 0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1780 -1.1795 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4876 -0.5493 0.9447 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9980 -2.2921 -0.1470 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4384 -1.8380 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7030 -3.2130 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2122 -1.2078 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4751 -1.2988 -1.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3084 0.6647 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 0.1575 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 -1.1598 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -0.2002 -2.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 -1.5131 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 -0.3794 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5856 2.5965 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 3.7925 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6826 2.0251 -2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8812 2.9036 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 3.3135 -1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0721 1.8131 -2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6294 3.7053 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 2.0171 2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 2.2435 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 3.1145 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9794 -0.0377 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9913 1.3808 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 3.4496 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6127 3.7941 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5518 2.8378 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -0.6309 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2229 -0.2798 0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2095 1.1792 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8844 0.0539 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8835 -1.4012 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2983 1.7018 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1117 -0.0740 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0704 -1.4695 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5926 1.4161 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1246 0.9001 -0.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5271 -0.2136 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5158 -2.5908 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9704 -2.6396 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 -1.6942 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8628 -3.7028 0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4445 -3.0835 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5467 -3.9107 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1101 -1.8358 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4782 -0.2642 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9783 -1.0023 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7706 -2.6597 2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4349 -2.2368 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 -0.4647 -2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0784 0.0081 2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5567 -4.1351 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 73 1 0 0 0 0 2 26 1 0 0 0 0 2 76 1 0 0 0 0 3 27 1 0 0 0 0 3 77 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 32 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 18 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 20 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 21 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 22 2 0 0 0 0 20 58 1 0 0 0 0 21 23 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 27 1 0 0 0 0 25 31 2 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 M END > DB15557 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WKTIGYIYJKESCJ-JJWMBMNSSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1\C[C@@H](O)C[C@H](O)C1=C)[C@H](C)CCCCC(C)(C)O > InChI=1S/C28H46O3/c1-19(9-6-7-15-27(3,4)31)24-13-14-25-21(10-8-16-28(24,25)5)11-12-22-17-23(29)18-26(30)20(22)2/h11-12,19,23-26,29-31H,2,6-10,13-18H2,1,3-5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,28-/m1/s1 > WKTIGYIYJKESCJ-JJWMBMNSSA-N > C28H46O3 > 430.673 > 430.344695341 > 3 > 77 > 0.054917776290886684 > 53.35751194149999 > 1 > 3 > 0 > 0 > (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-7-hydroxy-7-methyloctan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol > 5.99 > 4.7953096616666695 > -4.96 > 1 > 0 > 3 > 0 > 15.288747760735944 > 14.392873609845417 > -1.2544392848052937 > 60.69 > 131.1335 > 7 > 1 > 4.75e-03 g/l > (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-7-hydroxy-7-methyloctan-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol > 0 $$$$