9782 -OEChem-12281818003D 57 60 0 1 0 0 0 0 0999 V2000 1.4455 0.1156 1.3147 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8941 0.0989 1.9879 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 2.1711 -1.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1938 1.6051 -0.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6514 0.6715 0.2437 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3146 -0.0751 1.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 0.2978 -0.1642 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8677 -0.9558 0.0817 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5079 -0.8884 -0.5996 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2948 0.3483 -0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0409 -0.1252 0.5796 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8103 -2.1012 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9789 1.5042 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1626 -1.6648 0.3458 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4562 1.6595 -0.1228 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7615 0.4278 -0.6252 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2868 -2.1956 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 0.5449 -1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 -2.1331 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -0.9294 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2444 0.7111 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3296 -2.1380 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 0.7153 -2.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5333 1.5529 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5660 -1.0842 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5091 0.3904 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 1.4052 0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 0.0712 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -1.0439 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 -0.7869 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 -2.2279 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4782 -3.0546 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8819 1.3955 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5479 2.4244 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2497 -2.1676 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 2.4228 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 -3.0349 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3279 -2.4163 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 -0.1010 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3234 1.5850 -1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 0.3629 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6783 -2.0866 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2257 -3.0641 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4388 -1.5465 -1.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1727 -3.1796 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2803 -2.1252 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 0.1127 -2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 1.7658 -2.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 0.4968 -2.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8437 1.0559 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 2.5644 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 2.9390 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 -2.0620 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5336 1.0454 1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5550 -0.6347 1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 2.2557 1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6599 0.0414 -0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 50 1 0 0 0 0 3 15 1 0 0 0 0 3 52 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 57 1 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 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 M END > DB00443 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UREBDLICKHMUKA-DVTGEIKXSA-N/SDF?record_type=3d > [H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 > UREBDLICKHMUKA-DVTGEIKXSA-N > C22H29FO5 > 392.4611 > 392.199902243 > 5 > 57 > 40.805718960875666 > 1 > 3 > 0 > 1 > (1R,2S,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-1-(2-hydroxyacetyl)-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 1.93 > 1.6815696796666673 > -3.89 > 0 > 4 > 0 > 13.482283372225584 > 12.424778249663543 > -3.330175673865819 > 94.83000000000001 > 102.49289999999998 > 2 > 1 > 5.05e-02 g/l > betamethasone > 0 $$$$