9866053 -OEChem-02071917383D 63 65 0 1 0 0 0 0 0999 V2000 2.1553 -0.6615 0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 0.5574 0.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0813 -2.3543 -0.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 -2.3229 1.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1193 0.7695 2.3879 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 -4.8722 0.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 1.6639 0.4319 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3402 1.5231 -0.5588 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9819 0.3177 1.0474 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0827 2.9072 -1.1326 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8518 0.7740 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6976 2.4004 -0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 0.4788 1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4343 1.0726 1.0407 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9477 0.5606 -0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 2.1211 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 3.6924 -1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 3.4401 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 3.7704 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1219 -0.2056 -0.3927 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2426 -0.0069 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2021 -0.4540 -1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4114 -1.0799 -0.7660 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8992 -1.9564 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9146 -0.1825 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8463 0.3802 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 -2.8636 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 -4.3295 -0.4780 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6363 -5.1399 -1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 2.2984 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 0.9256 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 0.0022 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6848 2.7361 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5376 -0.2151 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 1.3034 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0647 1.1500 2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 -0.4811 2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1153 1.5559 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5463 0.0141 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3259 1.5203 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7774 2.6767 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 4.5005 -2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 4.0417 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 3.9468 0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 4.7505 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8733 3.3181 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 -1.1608 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6662 -0.4948 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1357 0.4259 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5791 -0.7786 1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8125 -1.1172 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5021 0.4895 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2027 -1.2395 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6213 -0.7346 0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4374 0.6789 -0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1692 -2.7461 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 -2.5129 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8931 -2.7325 0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 -4.4327 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 -5.0980 -2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7817 -4.7768 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 -6.1956 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0201 -4.3683 1.0708 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 20 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 58 1 0 0 0 0 4 24 2 0 0 0 0 5 26 2 0 0 0 0 6 28 1 0 0 0 0 6 63 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 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 53 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 M END > DBMET01699 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ICHHXFCJBZGEMY-IIAHBEPISA-N/SDF?record_type=3d > CC(O)CC(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 > InChI=1S/C23H34O6/c1-13-8-16-5-4-14(2)19(7-6-18-11-17(25)12-22(27)28-18)23(16)20(9-13)29-21(26)10-15(3)24/h4-5,8,13-15,17-20,23-25H,6-7,9-12H2,1-3H3/t13-,14-,15?,17+,18+,19-,20-,23-/m0/s1 > ICHHXFCJBZGEMY-IIAHBEPISA-N > C23H34O6 > 406.519 > 406.235538815 > 4 > 63 > 44.62304413132189 > 1 > 2 > 0 > 1 > (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 3-hydroxybutanoate > 2.40 > 2.0504358390000004 > -3.68 > 1 > 3 > 0 > 15.528317580532885 > 14.793436325995623 > -2.6206836167913448 > 93.06 > 110.20039999999999 > 7 > 1 > 8.51e-02 g/l > (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 3-hydroxybutanoate > 0 $$$$