5311071 -OEChem-10051719293D 75 77 0 1 0 0 0 0 0999 V2000 4.5914 2.3835 1.7134 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 -1.3334 0.1435 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0622 -0.8813 -0.4306 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2298 -0.8688 -1.0068 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7660 0.5038 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 0.5583 -1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 -2.8601 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2325 -0.8576 0.5420 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6692 -1.1982 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 -0.6371 1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9142 -3.2675 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 -2.6775 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4837 -2.2500 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 -0.3084 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 -0.3552 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -0.6699 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1453 0.7475 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0410 0.2217 -0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3860 1.2586 -0.4720 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4614 -0.1872 -0.0238 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8052 1.6947 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0120 0.6912 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6043 1.2984 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3798 2.5502 0.5354 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8320 2.1911 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 2.6344 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3571 -0.1444 -1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9277 -0.0829 1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8604 1.8458 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3201 -1.5528 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -1.4453 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0599 1.3288 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 0.6280 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 0.8734 -2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 1.2869 -0.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 -3.3692 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1282 -3.2567 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 -0.1829 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 -0.7408 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 0.4367 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9879 -1.0644 2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 -4.3616 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 -2.9580 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 -3.1918 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 -2.9663 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4069 -3.0394 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4940 -2.3130 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 -2.4641 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4048 0.7180 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8392 -0.9321 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 -1.6997 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 1.3257 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6315 0.5890 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4738 -1.2240 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3092 1.9668 -1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7673 1.9951 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0747 0.4749 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4979 0.4282 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3720 1.9665 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3271 3.6100 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1605 2.7372 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4788 2.5034 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8577 2.9722 -1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1401 2.6026 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9359 3.3899 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3704 -0.4798 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9696 -0.8085 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4346 0.8603 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8109 -0.0362 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1299 -0.8090 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1039 -0.4656 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0970 1.2715 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7270 1.7966 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7366 2.8957 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 2.6334 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 75 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 11 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 15 17 2 0 0 0 0 15 50 1 0 0 0 0 16 18 2 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 27 1 0 0 0 0 20 54 1 0 0 0 0 21 24 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 25 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 M END > DB01070 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ILYCWAKSDCYMBB-OPCMSESCSA-N/SDF?record_type=3d > CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CC[C@@H]1C > InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1 > ILYCWAKSDCYMBB-OPCMSESCSA-N > C28H46O > 398.6642 > 398.354866094 > 1 > 75 > 4.3898209886338576e-09 > 51.76796548316378 > 1 > 1 > 0 > 0 > (1S,3E,4S)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylcyclohexan-1-ol > 7.86 > 7.3982040053333336 > -6.50 > 0 > 0 > 3 > 0 > 18.29617454701159 > -1.357053253137131 > 20.23 > 129.11219999999997 > 5 > 0 > 1.25e-04 g/l > biotin > 1 $$$$