64718 -OEChem-10121816053D 71 72 0 1 0 0 0 0 0999 V2000 2.5031 -0.2757 0.1827 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 -3.1127 -0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5007 -1.4308 1.9036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2334 -1.2974 -1.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6933 0.0459 1.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3982 1.2600 0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 1.6028 0.3997 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0212 0.9624 -0.6654 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8562 0.5725 1.1260 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8712 2.0385 -1.3505 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7811 2.7335 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8157 -0.1926 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 1.2666 2.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7831 2.2623 1.2532 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0375 3.0102 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 3.2340 -1.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 3.5246 -1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5728 -0.9102 -1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0569 2.5144 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0214 1.5890 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 -2.1359 -0.7440 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3094 -1.2512 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 -1.8673 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9496 -2.0885 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4711 -0.8357 0.0200 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5490 -3.5789 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 -1.5455 -1.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -1.9277 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4243 -0.6388 1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 -3.8566 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5289 0.3289 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 2.0679 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6679 0.5436 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -0.0496 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2699 1.6115 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 -0.9314 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 0.1635 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 1.8471 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5148 0.6085 2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 2.9981 1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 3.8287 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4698 3.8847 -2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6809 4.3944 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -1.2379 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2689 -0.2332 -1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 3.3034 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 2.9265 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7665 1.7165 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7618 2.3455 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7757 1.0326 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5014 0.9170 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8746 -2.5832 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 -1.5757 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8715 -2.8276 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0339 0.1218 -0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0779 -4.1727 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8809 -3.9540 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 -3.3316 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8531 -2.1523 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 -1.5478 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7972 -0.5177 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7926 -0.8948 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9650 -2.5466 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8717 -2.2325 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8969 -0.2587 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8913 -1.5987 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 -3.2649 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -3.6499 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8564 -4.9137 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 -1.2588 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4050 0.6761 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 21 1 0 0 0 0 2 58 1 0 0 0 0 3 22 2 0 0 0 0 4 25 1 0 0 0 0 4 70 1 0 0 0 0 5 31 1 0 0 0 0 5 71 1 0 0 0 0 6 31 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 32 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 35 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 25 55 1 0 0 0 0 26 30 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 M END > DB14714 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XWLXKKNPFMNSFA-HGQWONQESA-N/SDF?record_type=3d > [H][C@@](O)(CC[C@@]1([H])[C@@H](C)C=CC2=C[C@H](C)C[C@H](OC(=O)C(C)(C)CC)[C@]12[H])C[C@@H](O)CC(O)=O > InChI=1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1 > XWLXKKNPFMNSFA-HGQWONQESA-N > C25H40O6 > 436.5815 > 436.282489012 > 5 > 71 > 49.23182065499657 > 1 > 3 > 0 > 0 > (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid > 4.22 > 3.7937300916666645 > -4.04 > 0 > 2 > -1 > 14.890242521747759 > 4.212298804304306 > -2.7214650667185314 > 104.06000000000002 > 121.17559999999996 > 11 > 1 > 4.02e-02 g/l > (3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid > 0 $$$$