443928 -OEChem-09021823033D 62 65 0 1 0 0 0 0 0999 V2000 4.6602 2.5264 0.0133 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4473 0.7723 -1.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4603 -1.7220 1.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5133 1.6058 0.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5089 -0.8366 -0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3990 -1.6512 -1.8782 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2796 -3.1332 -0.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 0.4785 0.3888 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0531 1.3875 -0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3077 1.0255 0.5443 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6748 -0.4433 0.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3870 1.1608 -0.3780 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5967 2.8019 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 -0.9647 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 2.6851 -0.1952 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5198 -1.4457 0.4541 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1217 -0.8633 0.6105 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3877 2.0164 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4654 0.5453 1.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7828 1.6229 0.5407 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0976 0.2114 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7477 0.7732 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 3.5568 -1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 -0.9748 2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 -2.2328 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1442 -0.0500 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1172 -0.6890 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5146 -2.4966 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4319 -1.4194 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9684 -2.1223 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4549 -2.1250 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 1.2639 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2478 1.0961 1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 -0.4316 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4531 3.1352 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0876 3.5223 -0.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 -1.0418 -1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6246 -1.6606 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6385 3.0769 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7242 -2.3994 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1684 3.0239 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 2.0986 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 0.3751 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8579 1.5150 2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 -0.2109 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 1.7135 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 3.2969 -2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5825 3.4568 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3157 4.6119 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3201 -1.0337 2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 -0.1181 2.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 -1.8766 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 1.2621 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8492 -3.0733 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 -2.3875 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8129 0.7315 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 -1.2002 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6085 -1.1377 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7151 -3.5020 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7125 -1.5742 -1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9401 -1.6790 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8056 -3.1555 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 12 1 0 0 0 0 2 53 1 0 0 0 0 3 16 1 0 0 0 0 3 55 1 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 30 1 0 0 0 0 6 29 2 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 23 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 22 27 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 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 31 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > DB14657 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HYRKAAMZBDSJFJ-LFDBJOOHSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](C)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C > InChI=1S/C24H31FO6/c1-12-7-16-15-9-18(25)17-8-14(27)5-6-22(17,3)21(15)19(28)10-23(16,4)24(12,30)20(29)11-31-13(2)26/h5-6,8,12,15-16,18-19,21,28,30H,7,9-11H2,1-4H3/t12-,15+,16+,18+,19+,21-,22+,23+,24+/m1/s1 > HYRKAAMZBDSJFJ-LFDBJOOHSA-N > C24H31FO6 > 434.504 > 434.210466881 > 5 > 62 > 44.962064880021934 > 1 > 2 > 0 > 1 > 2-[(1R,2R,3aS,3bS,5S,9aR,9bS,10S,11aS)-5-fluoro-1,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate > 1.98 > 1.7393688679999983 > -4.25 > 0 > 4 > 0 > 14.687120374587192 > 12.468684950994945 > -2.8514777022862523 > 100.9 > 111.93979999999998 > 4 > 1 > 2.44e-02 g/l > alondra > 0 $$$$