127516 -OEChem-09011814503D 54 57 0 1 0 0 0 0 0999 V2000 1.2163 -0.1996 -1.2824 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 0.2228 -1.9508 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -1.8525 1.6848 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4341 0.4793 0.3126 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8581 -2.0962 -0.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0811 -0.4464 -1.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 0.0476 0.2139 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9867 1.1925 -0.1658 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3883 1.0834 0.5117 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0622 -0.2684 0.0935 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2177 0.5115 -0.5605 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3037 -1.2713 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8201 2.4502 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 -1.4870 0.3185 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5234 -0.4075 0.6773 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2469 2.0434 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 2.2864 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2705 -0.0058 1.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 2.1661 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 0.8531 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4895 -0.1633 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5826 -0.5241 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1908 -1.6607 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 0.8340 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5384 -1.6667 -0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3225 -1.6861 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0334 -0.4347 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 1.1489 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2655 1.1139 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2308 -1.2896 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9224 -2.1248 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 3.2979 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8041 2.7499 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5236 -2.3578 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9426 2.3680 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5236 2.5669 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 3.2141 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3182 2.3818 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 -0.9684 2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 0.1527 2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 0.7654 2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 2.2447 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2781 3.0160 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 -1.5132 2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 -0.3809 2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 0.2190 2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7249 -2.6175 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8325 0.6672 -2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 -1.0620 2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9550 1.7470 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1967 -2.1460 0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9187 -1.9966 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 -2.6195 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1216 -1.7286 -1.4361 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 48 1 0 0 0 0 3 14 1 0 0 0 0 3 49 1 0 0 0 0 4 21 2 0 0 0 0 5 25 1 0 0 0 0 5 54 1 0 0 0 0 6 27 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 13 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 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 21 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 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 35 1 0 0 0 0 16 36 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 24 2 0 0 0 0 21 25 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 26 2 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 M END > DB11522 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WAIJIHDWAKJCBX-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)C=C[C@]12C > InChI=1S/C21H27FO5/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/h5,7,9,14-16,23,25,27H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1 > WAIJIHDWAKJCBX-BULBTXNYSA-N > C21H27FO5 > 378.44 > 378.184252132 > 5 > 54 > 38.88378199656569 > 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,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 1.57 > 1.3165968533333325 > -3.67 > 0 > 4 > 0 > 13.494754994088286 > 12.551180857527484 > -3.329983291214898 > 94.83 > 98.02129999999995 > 2 > 1 > 8.11e-02 g/l > isoflupredone > 0 $$$$