31378 -OEChem-01011917413D 56 59 0 1 0 0 0 0 0999 V2000 -1.1752 0.0273 1.4192 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 0.2874 1.8908 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1995 -2.1658 -1.2572 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 -1.6786 -0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8507 -0.5730 0.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3972 0.0214 1.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9346 -0.1700 -0.1857 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0477 1.0767 0.0281 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3571 0.9399 -0.5787 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0784 -0.2835 0.0706 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2482 0.3373 0.4691 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2405 -1.3548 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 -0.4504 -0.4336 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2115 -1.5771 0.0340 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9392 2.2276 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3565 1.8100 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1664 2.2252 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1895 -0.4910 -1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 0.8937 -0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5916 2.1015 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2702 -1.5301 0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 -0.8692 -1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 -0.4720 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 -1.5087 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5177 1.0366 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3101 -0.1391 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7796 0.2787 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 1.2217 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 0.7948 -1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1913 -1.1809 1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -2.2704 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6561 -2.3140 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6487 3.1802 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8996 2.3539 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0307 1.9586 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 2.4581 0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6844 3.0716 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 2.4661 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6328 -1.4844 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 -0.4851 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8675 0.2264 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5772 2.0261 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1323 3.0264 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0071 -1.3798 1.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9137 -2.5327 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 -0.7192 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0075 -0.2947 -2.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 -1.9302 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1517 -0.6438 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2068 -2.2303 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1309 -1.7774 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 -2.9915 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9963 2.0060 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7746 1.0891 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9503 0.6846 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9228 -1.2504 -0.2479 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 49 1 0 0 0 0 3 14 1 0 0 0 0 3 52 1 0 0 0 0 4 23 2 0 0 0 0 5 27 1 0 0 0 0 5 56 1 0 0 0 0 6 26 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 28 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 14 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 30 1 0 0 0 0 12 31 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 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 20 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 25 2 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 M END > DB00687 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AAXVEMMRQDVLJB-BULBTXNYSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@]12C > InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1 > AAXVEMMRQDVLJB-BULBTXNYSA-N > C21H29FO5 > 380.4504 > 380.199902243 > 5 > 56 > 39.53130730941095 > 1 > 3 > 0 > 1 > (1R,3aS,3bS,9aS,9bR,10S,11aS)-9b-fluoro-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 1.35 > 1.3187733636666672 > -3.23 > 0 > 4 > 0 > 13.500711695378634 > 12.552030618934822 > -3.329983291211101 > 94.83000000000001 > 96.92799999999998 > 2 > 1 > 2.24e-01 g/l > fludrocortisone > 0 $$$$