68178378 -OEChem-10261720073D 66 68 0 1 0 0 0 0 0999 V2000 -1.9445 -1.0846 0.0533 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4503 0.9030 -1.7126 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 0.8025 -0.8275 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4354 -1.9381 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 -2.6296 -1.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 1.2165 -2.5322 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 1.3057 -0.3151 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3738 1.2845 0.6279 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9280 -0.0710 -0.9459 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0888 2.6974 1.2164 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8275 1.8921 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 0.6878 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2598 -0.0381 -1.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4509 0.3895 -0.8220 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0834 1.4730 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 0.5834 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3532 3.3323 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 2.9460 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5937 3.6657 0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2520 -0.0320 0.2970 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0750 -0.7984 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3932 -0.1737 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6390 -0.6444 0.5663 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5556 -2.3303 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9929 0.3251 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6526 -3.3081 0.8014 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8328 0.7778 -1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2912 -3.9463 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6862 -4.3732 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -2.9146 1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3933 1.9895 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 0.6343 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 -0.2779 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5627 2.5802 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 -0.3172 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1487 1.2791 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 -1.0175 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1634 0.6572 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 1.9243 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 1.5745 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7211 -0.0153 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 4.1422 2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4397 3.4444 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7083 4.6563 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 3.3326 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0143 3.7957 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 -1.0146 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3397 -1.6016 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0105 -0.5017 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 -1.2115 0.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 -0.8917 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 0.7891 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6939 0.1933 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4716 -0.7256 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -0.1307 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4304 1.2327 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 -2.7713 1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 -4.5247 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4051 -4.6495 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2696 -2.2136 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3789 -4.9549 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8325 -5.0671 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6536 -3.9144 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 -2.3109 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6753 -3.4162 1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4154 -2.2532 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 24 1 0 0 0 0 2 14 1 0 0 0 0 2 53 1 0 0 0 0 3 20 1 0 0 0 0 3 27 1 0 0 0 0 4 23 1 0 0 0 0 4 60 1 0 0 0 0 5 24 2 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 34 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 M END > DBMET01698 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FUCXPWLYQFERRA-QOPMPQMQSA-N/SDF?record_type=3d > [H]O[C@@]1([H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])=C([H])C3=C([H])[C@](O)(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]23[H])C([H])([H])[H])C1([H])[H] > InChI=1S/C24H36O6/c1-5-14(2)23(27)30-20-13-24(4,28)12-16-7-6-15(3)19(22(16)20)9-8-18-10-17(25)11-21(26)29-18/h6-7,12,14-15,17-20,22,25,28H,5,8-11,13H2,1-4H3/t14-,15-,17+,18+,19-,20-,22-,24+/m0/s1 > FUCXPWLYQFERRA-QOPMPQMQSA-N > C24H36O6 > 420.546 > 420.251188879 > 4 > 66 > 46.75682872339659 > 1 > 2 > 0 > 1 > (1S,3S,7S,8S,8aR)-3-hydroxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate > 2.91 > 2.5921394133333333 > -3.97 > 1 > 3 > 0 > 15.078844104110466 > 14.412841715721257 > -2.8361812244930835 > 93.06 > 114.74389999999998 > 7 > 1 > 4.54e-02 g/l > (1S,3S,7S,8S,8aR)-3-hydroxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl (2S)-2-methylbutanoate > 0 $$$$