441145 -OEChem-03191913373D 109113 0 1 0 0 0 0 0999 V2000 0.3324 -3.2317 0.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 -1.6365 -0.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 -1.3587 0.6662 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 -0.7602 -1.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0397 1.0300 -0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 1.0930 -0.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0940 1.2093 -1.6759 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5953 2.3373 0.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 0.7208 -3.2383 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2728 1.1909 2.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 3.3073 1.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 -3.0539 0.4995 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7962 -3.0409 -0.2140 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4339 -3.7067 -0.2063 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0112 -1.5559 0.5558 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7959 -3.6027 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 -1.2640 -1.6860 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3912 -3.4100 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 -0.7694 1.7034 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6760 -3.5586 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-5.7007 -0.4400 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0026 4.1430 -1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 2.0030 -2.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5175 1.9580 1.9059 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1495 2.9270 2.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 2.2529 1.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1276 2.9471 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 -4.7919 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 -1.0719 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 -4.6675 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5459 -3.0882 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -4.0812 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -2.3806 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 -0.4629 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7386 -3.5063 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4656 -4.5937 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2239 -2.5400 -3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 -2.8327 -3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 -0.5640 2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 0.9542 2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 1.1399 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 -3.4669 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6559 -3.7469 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 -0.1436 -3.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -0.5649 -2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 0.2079 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0603 0.2486 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6056 -4.2506 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 -2.7150 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 -2.7021 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8072 2.4840 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.8699 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 2.5627 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 -1.7301 3.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8622 -0.8498 3.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -2.4113 3.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6018 0.9005 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7477 2.6047 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8189 3.9718 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 -5.8321 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 -5.7665 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 -5.4428 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1428 3.7091 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 1.1250 -3.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5612 2.4991 -2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 2.6876 -3.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 2.8883 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8827 1.2621 3.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7691 2.7730 3.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 1.2603 2.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7908 -1.2755 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7145 -0.2127 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1221 -0.8004 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6649 1.9851 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1789 5.0802 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5358 4.4056 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9779 3.6912 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 2.6023 -3.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 2.4451 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 0.9604 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9486 0.5947 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5863 2.9375 3.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1791 2.6417 3.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1550 3.9520 2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 0.8395 -4.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1442 3.2775 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1998 2.2444 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5509 3.8306 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 1.3812 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 27 1 0 0 0 0 5 26 1 0 0 0 0 5 37 1 0 0 0 0 6 30 1 0 0 0 0 6 94 1 0 0 0 0 7 37 1 0 0 0 0 7101 1 0 0 0 0 8 39 1 0 0 0 0 8 47 1 0 0 0 0 9 43 1 0 0 0 0 9105 1 0 0 0 0 10 46 1 0 0 0 0 10109 1 0 0 0 0 11 46 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 48 1 0 0 0 0 15 19 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 35 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 30 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 31 1 0 0 0 0 26 66 1 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 38 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 31 34 1 0 0 0 0 31 40 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 39 1 0 0 0 0 33 41 1 0 0 0 0 33 77 1 0 0 0 0 34 36 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 37 1 0 0 0 0 36 42 1 0 0 0 0 36 83 1 0 0 0 0 37 43 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 44 1 0 0 0 0 39 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 41 93 1 0 0 0 0 42 95 1 0 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44100 1 0 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 45104 1 0 0 0 0 47106 1 0 0 0 0 47107 1 0 0 0 0 47108 1 0 0 0 0 M END > DB11430 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GAOZTHIDHYLHMS-KEOBGNEYSA-N/SDF?record_type=3d > [H][C@@]1(C[C@H](C)[C@@]([H])(O1)[C@]1(CC)CC[C@@]([H])(O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@]([H])(O2)[C@@H](C)[C@@H](OC)[C@H](C)C(O)=O)O1)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C > InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/t19-,20-,21+,22+,23-,24-,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1 > GAOZTHIDHYLHMS-KEOBGNEYSA-N > C36H62O11 > 670.881 > 670.429212816 > 11 > 109 > 73.5942027620601 > 0 > 4 > 0 > 0 > (2S,3R,4S)-4-[(2S,5R,7S,8R,9S)-2-[(2S,2'R,3'S,5R,5'R)-2-ethyl-5'-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3'-methyl-[2,2'-bioxolan]-5-yl]-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]-3-methoxy-2-methylpentanoic acid > 2.70 > 4.816267208666666 > -5.03 > 1 > 5 > -1 > 11.10724831331534 > 4.23615976355167 > -2.928957471028724 > 153.37 > 172.37980000000005 > 10 > 0 > 6.33e-03 g/l > flupirtine maleate > 0 $$$$