46184405 -OEChem-10051722373D 76 76 0 1 0 0 0 0 0999 V2000 -2.1260 -4.5180 -0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 0.8314 0.3948 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5146 1.1210 0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3008 -3.5012 -0.6653 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1059 -2.1833 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4243 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4723 -1.5971 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0097 -3.9744 -2.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 -2.2086 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2608 -0.3394 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 -2.2606 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6018 -0.2682 0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4356 0.8991 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 -2.2462 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1205 2.2196 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2866 1.0528 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4614 2.2907 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6463 -2.3571 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5324 -1.4510 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5479 -1.1158 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 -2.1702 -1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 3.4025 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2577 3.5597 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8252 0.1467 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0232 1.3862 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 2.6036 1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 3.2719 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0712 1.6258 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5582 2.3330 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 2.2869 -1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8253 3.2592 -2.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2398 1.3250 -2.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0372 -2.3669 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5471 -1.4391 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 -4.3495 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2618 -3.4355 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0344 -2.3396 1.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5817 -1.4155 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4992 -4.9443 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 -3.2599 -2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 -4.1213 -2.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0863 -2.1332 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 -1.2854 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9539 -4.5671 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 -2.3185 1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2336 -3.2317 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3331 -2.5581 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0894 -1.4580 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0209 -2.4119 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2502 -1.4029 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0082 -1.0328 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3596 -1.2778 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6925 -1.1284 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9905 -2.7505 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -2.5880 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6963 3.4558 -0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6886 4.3569 0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 3.3153 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7301 3.8224 1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6609 4.4121 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0442 3.4350 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0699 0.0335 2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8956 3.3272 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4741 2.3360 2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 3.6455 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9748 4.1410 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5258 2.6140 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8994 0.9131 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6303 1.5833 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0511 1.6347 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 4.1419 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0513 3.6359 -3.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5898 2.7586 -3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7196 0.7389 -3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 0.6235 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3888 1.8642 -2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 44 1 0 0 0 0 2 13 2 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 9 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 10 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 45 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 2 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 29 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 30 2 0 0 0 0 29 70 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 M END > DB11917 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LNOVHERIIMJMDG-XZXLULOTSA-N/SDF?record_type=3d > CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O > InChI=1S/C29H44O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h12,14,16,32H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1 > LNOVHERIIMJMDG-XZXLULOTSA-N > C29H44O3 > 440.668 > 440.329045277 > 3 > 76 > 54.59238987094699 > 0 > 1 > 0 > 0 > 2-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione > 5.89 > 7.813022729999998 > -5.55 > 0 > 1 > 0 > 19.531674038416266 > -0.8166456992587291 > 54.370000000000005 > 139.97570000000005 > 12 > 0 > 1.25e-03 g/l > 2-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trien-1-yl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione > 0 $$$$