2734086 -OEChem-06181814143D 82 82 0 1 0 0 0 0 0999 V2000 -0.3466 4.2244 0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 1.3220 2.3246 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1972 -1.1282 -0.7967 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9075 1.6047 0.7223 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0191 2.0789 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4672 0.2720 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 3.3974 -0.9925 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6011 2.5113 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4047 -0.8905 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 3.0345 -1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 -3.4535 0.0765 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0474 -2.2325 1.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 -3.3076 -1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5562 2.1830 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0273 2.6835 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6711 -2.7934 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 4.2658 -2.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7065 -4.7183 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9638 2.4664 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 -2.7414 -2.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 -2.1877 -1.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7376 1.2492 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -3.0137 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3728 -2.0425 -3.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6118 0.6143 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4865 0.7608 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2407 -0.4253 2.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3686 -0.5699 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1148 -1.0603 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9097 0.9883 -2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 -0.8003 3.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8943 -2.2915 1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9137 1.4503 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5186 2.9381 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 1.3118 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 0.3910 1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1734 0.0135 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 1.6566 0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6441 3.2983 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3756 -0.9881 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6688 -0.6645 -0.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 2.2974 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 3.9265 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0383 -3.5828 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 -2.1362 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7796 -2.4282 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5414 -2.6159 -1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 -4.2718 -1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6297 1.5672 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0561 1.5551 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3001 3.6497 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8082 2.4144 2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 2.8067 2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2086 -3.4588 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7065 -1.7930 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 5.1406 -2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 3.6975 -3.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1762 4.6615 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 -4.8661 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7295 -5.6054 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 -4.6608 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 3.0496 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 3.1429 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7403 -3.7490 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 -2.1196 -2.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 -1.1778 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 5.0043 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0185 -2.9468 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 -2.6585 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 -4.0689 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 -1.6217 -3.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 -1.3787 -3.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 -3.0134 -3.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9342 0.1018 -2.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 1.6555 -2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 1.4835 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9496 0.0881 4.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 -1.4865 3.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -1.2661 3.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 -3.0395 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5158 -2.7882 2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9455 -2.0358 1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 67 1 0 0 0 0 2 26 2 0 0 0 0 3 28 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 33 1 0 0 0 0 5 8 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 6 9 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 12 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 19 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 20 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 19 22 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 21 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 66 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 28 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 M END > DB14094 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LTVDFSLWFKLJDQ-IEOSBIPESA-N/SDF?record_type=3d > CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C)(O)CCC1=C(C)C(=O)C(C)=C(C)C1=O > InChI=1S/C29H50O3/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/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1 > LTVDFSLWFKLJDQ-IEOSBIPESA-N > C29H50O3 > 446.7055 > 446.375995466 > 3 > 82 > 56.763712088356534 > 0 > 1 > 0 > 0 > 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione > 7.09 > 9.029761174 > -6.03 > 0 > 1 > 0 > 19.43694867913376 > -0.8580785637670599 > 54.37 > 137.42569999999998 > 15 > 0 > 4.14e-04 g/l > 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione > 0 $$$$