102329665 -OEChem-10261720093D 72 74 0 1 0 0 0 0 0999 V2000 -2.1224 0.9813 0.3271 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1503 -3.3102 1.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 -1.3231 -3.2522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9357 -0.7482 0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 2.5655 1.8859 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7311 2.1194 0.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4475 -1.5208 2.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 -1.2977 0.4855 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1350 -0.9201 -0.5433 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1227 -2.0555 -1.5680 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7739 -0.0521 1.2455 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3954 -2.0792 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -2.3831 0.7587 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1101 -1.1269 1.4599 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9695 -0.3594 2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 -0.4784 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 -2.3711 -2.3209 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3688 -2.5174 -1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 -0.1501 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -3.3239 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9143 -0.2468 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 0.3122 -0.1620 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5938 0.6776 -1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 2.2632 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 3.2765 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 0.9831 -0.4420 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3035 -0.2060 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 3.1009 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 -0.8431 1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8494 3.0398 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2247 4.7039 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 3.2897 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8029 -1.9675 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4852 -0.0591 -1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 -1.7049 -2.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9559 0.2921 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3791 -2.8713 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8009 -1.4395 2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 0.5668 2.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 -0.9637 3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9615 0.4150 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 -1.2562 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 -3.2922 -2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2233 -3.0552 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5095 -1.0383 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 0.6192 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0646 -3.7502 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 -3.1320 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8642 -4.0932 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2176 0.6868 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8261 -0.7683 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3565 -0.0093 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 1.1799 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9301 -3.5381 2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 -1.5587 -3.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2697 1.5483 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7632 -0.1533 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6738 1.2238 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0885 0.0950 1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7047 -0.9929 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6761 2.0981 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 3.8078 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 4.8618 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2093 4.9037 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 5.4535 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4648 3.0121 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9954 2.0955 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2372 3.8360 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5926 2.3007 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3823 2.6167 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 4.3181 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5107 3.0755 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 24 1 0 0 0 0 2 13 1 0 0 0 0 2 54 1 0 0 0 0 3 17 1 0 0 0 0 3 55 1 0 0 0 0 4 22 1 0 0 0 0 4 29 1 0 0 0 0 5 24 2 0 0 0 0 6 26 1 0 0 0 0 6 69 1 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 34 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 32 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 M END > DBMET01746 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MRCKOKWQDZYFLT-IHHACARCSA-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(O)C([H])=C3C(O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]23[H])C([H])([H])[H])C1([H])[H] > InChI=1S/C25H40O7/c1-6-25(4,5)24(30)32-20-9-13(2)23(29)18-12-19(27)14(3)17(22(18)20)8-7-16-10-15(26)11-21(28)31-16/h12-17,19-20,22-23,26-27,29H,6-11H2,1-5H3/t13-,14-,15-,16-,17+,19?,20+,22-,23?/m1/s1 > MRCKOKWQDZYFLT-IHHACARCSA-N > C25H40O7 > 452.588 > 452.277403628 > 5 > 72 > 49.69870708229784 > 1 > 3 > 0 > 0 > (1S,3R,7R,8S,8aR)-4,6-dihydroxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl 2,2-dimethylbutanoate > 2.10 > 2.514408198999999 > -3.46 > 1 > 3 > 0 > 14.606176018576285 > 14.066692183019647 > -2.8361812238206694 > 113.29000000000002 > 119.44379999999998 > 7 > 1 > 1.57e-01 g/l > (1S,3R,7R,8S,8aR)-4,6-dihydroxy-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl 2,2-dimethylbutanoate > 0 $$$$