16923 -OEChem-09011817263D 68 71 0 1 0 0 0 0 0999 V2000 1.0379 1.2486 1.9613 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3138 -1.3234 -1.9277 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8603 2.3963 -0.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 0.4845 0.1872 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2087 -2.6335 1.5922 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 -1.3638 1.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9125 -2.2662 -0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2681 -0.3821 -1.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0544 0.9465 -0.2215 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3480 1.6122 0.2977 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6219 1.0986 -0.3909 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7492 -0.4410 -0.1310 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9898 1.7293 0.6211 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1638 -0.5638 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 -1.2045 -0.5179 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0260 3.1033 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0959 -1.0328 -0.7078 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4677 3.1841 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 1.8562 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1699 1.3046 -0.4425 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2023 1.1998 -1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2546 -0.1888 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 1.6109 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1851 -1.0075 -2.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2205 -2.4970 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3377 2.1684 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2433 -0.7253 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2202 0.4781 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 -3.0213 0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2925 -2.1660 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3735 -0.5014 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7275 -0.3505 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7050 -1.4559 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0201 -1.2965 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 1.3696 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5611 1.2908 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8177 -0.5508 0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 -0.7432 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.0813 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4874 -2.2267 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6402 3.6846 0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1888 3.5080 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9789 3.8316 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 3.6517 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7688 2.9168 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 1.8112 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1547 1.4270 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0009 0.5477 -2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 1.0486 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5164 2.2300 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 -1.7881 -2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2152 -1.1906 -2.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8803 -0.0485 -2.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4585 -3.1832 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 1.8978 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 -0.5571 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2024 3.2105 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2894 1.8256 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4152 2.1586 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0529 -0.1325 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7369 -0.4718 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2972 0.6056 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2338 -4.0789 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1371 0.6247 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5729 -0.3533 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2853 -2.4340 0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8956 -1.4324 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7664 -2.1462 -0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 55 1 0 0 0 0 2 15 1 0 0 0 0 2 56 1 0 0 0 0 3 23 2 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 34 1 0 0 0 0 7 68 1 0 0 0 0 8 34 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 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 26 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 27 2 0 0 0 0 23 28 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 29 2 0 0 0 0 25 54 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 30 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 M END > DB14644 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IMBXEJJVJRTNOW-XYMSELFBSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC(O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C > InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1 > IMBXEJJVJRTNOW-XYMSELFBSA-N > C26H34O8 > 474.55 > 474.225368055 > 7 > 68 > 49.87114787395243 > 1 > 3 > 0 > 1 > 4-{2-[(1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1,10-dihydroxy-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-4-oxobutanoic acid > 2.43 > 1.8259971780000008 > -4.25 > 1 > 4 > -1 > 12.612662663446027 > 3.6580515986231736 > -2.851356134147574 > 138.20000000000002 > 123.08669999999996 > 7 > 1 > 2.64e-02 g/l > solu-medrol > 0 $$$$