11812557 -OEChem-09011819123D 73 75 0 1 0 0 0 0 0999 V2000 2.3722 -0.8426 0.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9932 1.5792 0.9089 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0616 -1.0243 0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 -2.2308 1.7634 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3616 2.2058 2.5816 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9191 -2.0307 -1.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 1.5823 0.4018 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0176 1.6249 -0.5462 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4414 0.2164 1.1022 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8629 3.0254 -1.2083 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5154 2.0190 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2771 1.1785 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 0.1619 1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9940 0.4490 0.9800 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7269 1.5008 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4331 1.1270 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1802 3.5148 -1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 3.0382 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2709 4.1009 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7144 0.6596 -0.1694 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5369 -0.8190 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8624 0.5703 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1466 0.2520 -0.4215 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8734 -2.0316 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 -3.0875 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4130 1.3051 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2180 1.6947 1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7314 -4.3074 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 -3.5489 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -2.4554 -1.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2014 -3.9909 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4837 -2.0840 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3367 -3.3529 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 2.3244 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2118 0.9122 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 0.1168 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2038 2.9226 -2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 0.1710 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 1.8302 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 0.9153 2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8878 -0.8096 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 0.8287 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5980 1.8473 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6222 2.1177 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 0.4535 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 4.2919 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2684 3.4323 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 4.2268 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 5.0723 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7585 3.8736 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5357 -0.3220 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8413 -1.2258 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4718 -0.6030 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7640 -1.5813 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6429 -0.2009 -1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9829 1.5253 -1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9925 0.2720 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1896 0.9455 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7688 2.2258 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6711 -5.0654 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -4.7737 0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 -4.2765 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -4.0170 0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 -2.7010 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 -3.1990 -2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 -1.6352 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 -2.0603 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7335 -4.9111 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6916 -3.5775 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3096 -3.3029 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -3.5098 0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6771 -4.1962 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9504 -3.3039 1.1409 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 27 1 0 0 0 0 3 23 1 0 0 0 0 3 32 1 0 0 0 0 4 24 2 0 0 0 0 5 27 2 0 0 0 0 6 32 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 34 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 9 13 1 0 0 0 0 9 36 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 37 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 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 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 29 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 28 31 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 33 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 M END > DB14648 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OHVWRJDVJRNCPE-BIKFJBPRSA-N/SDF?record_type=3d > CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@H](CC(=O)O3)OC(C)=O)[C@@H]12 > InChI=1S/C27H40O6/c1-7-27(5,6)26(30)33-23-13-16(2)12-19-9-8-17(3)22(25(19)23)11-10-20-14-21(31-18(4)28)15-24(29)32-20/h8-9,12,16-17,20-23,25H,7,10-11,13-15H2,1-6H3/t16-,17-,20+,21+,22-,23-,25-/m0/s1 > OHVWRJDVJRNCPE-BIKFJBPRSA-N > C27H40O6 > 460.611 > 460.282489008 > 3 > 73 > 50.83019907545657 > 1 > 0 > 0 > 0 > (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-(acetyloxy)-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate > 5.00 > 4.899326626666665 > -5.34 > 1 > 3 > 0 > -6.583472138522342 > 78.9 > 126.83489999999996 > 9 > 1 > 2.10e-03 g/l > (1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-(acetyloxy)-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2,2-dimethylbutanoate > 0 $$$$