76043741 -OEChem-04091814503D 72 73 0 1 0 0 0 0 0999 V2000 -2.4460 -1.5145 -0.7007 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0109 -2.3399 -0.9301 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0519 -0.1554 1.8338 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9059 -0.0083 2.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 -1.6400 0.5498 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0592 -0.3067 1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 -2.8290 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0599 0.8847 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0033 2.2116 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 3.4565 0.1996 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1400 -2.7102 1.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6182 -1.8936 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4149 -2.3253 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 3.3460 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0968 -1.7519 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3849 3.1939 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 3.0106 -1.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7964 4.7061 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9715 -2.5104 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 2.9170 -0.5947 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4041 -1.4024 -1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9734 -1.6009 -1.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6618 -2.1515 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 1.7482 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1812 2.7989 -1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7374 -3.1024 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 -0.8195 -3.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7325 1.6087 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7168 -1.2280 -3.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 0.4077 1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 -0.2215 2.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1296 -0.2458 1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 -3.7578 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1792 -2.9208 2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1863 0.8152 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 0.8785 -0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9045 2.2949 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1596 2.1975 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8579 3.5332 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 -3.6824 2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9421 -1.9704 2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0183 -1.1049 -0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2525 -1.9714 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7158 -2.8244 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 4.2555 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 2.5259 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1615 4.0734 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 2.3275 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 2.1080 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 3.8518 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9376 4.6515 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6932 4.8292 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6919 5.6052 0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 3.8534 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 1.8867 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 0.8113 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2114 2.9423 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9905 3.5679 -2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 1.8218 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 -4.1837 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 -2.9329 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 -2.6532 2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -0.5439 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 0.1064 -3.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1789 -1.5390 -3.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 2.4975 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 1.4689 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2137 -0.2629 -3.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4675 -1.9852 -3.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 -1.1640 -4.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3987 -1.7558 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 -0.9398 2.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 23 1 0 0 0 0 2 71 1 0 0 0 0 3 30 1 0 0 0 0 3 72 1 0 0 0 0 4 30 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 24 28 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 30 1 0 0 0 0 28 66 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 29 70 1 0 0 0 0 M END > DBMET02036 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FKTCHXAVPYGOSM-UHFFFAOYSA-N/SDF?record_type=3d > CC(CCCC(C)CCC(O)=O)CCCC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1 > InChI=1S/C26H42O4/c1-17(9-7-10-18(2)12-13-23(27)28)11-8-15-26(6)16-14-22-21(5)24(29)19(3)20(4)25(22)30-26/h17-18,29H,7-16H2,1-6H3,(H,27,28) > FKTCHXAVPYGOSM-UHFFFAOYSA-N > C26H42O4 > 418.618 > 418.308309832 > 4 > 72 > 50.91206114239987 > 0 > 2 > 0 > 0 > 11-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)-4,8-dimethylundecanoic acid > 6.43 > 8.011319068666667 > -6.31 > 0 > 2 > -1 > 10.80217888421269 > 5.044405650385452 > -4.852614901830849 > 66.75999999999999 > 123.28889999999997 > 11 > 0 > 2.05e-04 g/l > 11-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl)-4,8-dimethylundecanoic acid > 0 $$$$