26133 -OEChem-10082016233D 67 70 0 1 0 0 0 0 0999 V2000 2.6536 -0.6367 -0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4522 2.3024 -1.4374 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 2.1151 0.6177 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 1.9341 -2.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7393 -2.3135 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7487 -0.6481 0.8361 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9401 1.1066 0.1348 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1703 0.2422 1.1568 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3434 0.5033 1.1668 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9179 0.1921 -0.2536 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3892 0.6397 0.4446 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4015 0.7547 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4942 0.3259 -0.3237 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1299 0.9198 -1.3871 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9602 0.4339 2.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 0.5235 1.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0299 -0.3750 2.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 2.6318 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1190 -0.4618 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5414 -0.2058 2.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 -0.2648 -1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9971 1.7826 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4488 1.5416 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4570 -0.5668 -1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1481 -1.3146 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8362 -1.4870 -0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 1.7008 -1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 -1.1715 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0038 -2.5163 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3653 -3.1614 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4634 -4.5267 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 -0.8181 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 1.5488 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 -0.8783 -0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 -0.2865 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 1.3822 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4287 0.4967 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8149 -0.3990 3.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 1.3533 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 1.3899 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9449 -0.3663 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 -0.1167 3.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7786 -1.4307 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 2.9423 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 3.2165 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 2.9597 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8012 0.8128 2.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9794 -0.8771 2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4273 -1.2006 -1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7226 0.4166 -2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4994 2.3299 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8459 2.3431 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0737 1.8212 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6938 -1.0631 -2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0603 0.3439 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9795 2.6909 -2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5558 -1.8614 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8515 2.5575 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 0.8050 -2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2098 -3.1647 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 -2.3704 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3009 1.1330 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1613 -2.5129 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5386 -3.2692 0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4464 -4.9695 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7025 -5.2085 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 -4.4483 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 28 1 0 0 0 0 2 14 1 0 0 0 0 2 56 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 62 1 0 0 0 0 5 26 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 M END > DB14540 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BMCQMVFGOVHVNG-TUFAYURCSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](OC(=O)CCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C > InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1 > BMCQMVFGOVHVNG-TUFAYURCSA-N > C25H36O6 > 432.557 > 432.251188879 > 5 > 67 > 0.0017858793205844704 > 47.743969159805104 > 1 > 2 > 0 > 1 > (1R,3aS,3bS,9aR,9bS,10S,11aS)-10-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl butanoate > 3.21 > 2.861396357000001 > -4.50 > 1 > 0 > 4 > 0 > 14.922731955060149 > 13.751424125009274 > -2.8468829790940458 > 100.89999999999999 > 115.77939999999998 > 6 > 1 > 1.36e-02 g/l > hydrocortisone 17-butyrate > 0 $$$$