5311101 -OEChem-02212015063D 57 60 0 1 0 0 0 0 0999 V2000 4.4113 -1.5210 0.5314 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 -0.2731 1.2789 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9071 2.7875 -0.5004 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4217 -3.1355 0.2209 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8696 0.5522 1.8805 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 -2.0809 -1.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1479 0.8347 -0.4095 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2011 -0.9480 1.6989 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7192 0.1265 -0.2798 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6456 1.1990 0.0055 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7152 0.9003 -0.6445 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2583 -0.4608 -0.0893 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9209 0.7711 0.4762 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3504 2.5141 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 -1.2117 0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 2.2807 0.0959 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2056 -1.6049 -0.2106 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7119 -0.7870 -0.6160 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7022 2.0461 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0479 -0.0238 -1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 1.7445 -0.8677 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5957 0.4308 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 3.2480 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 0.1859 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7803 -1.0613 -2.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2445 -2.0396 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7111 0.3700 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3529 -2.1034 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1727 -0.8992 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0937 -1.8413 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4676 1.2256 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5945 0.8320 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 2.7309 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 3.3578 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 -1.1657 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8677 -2.0370 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 2.4977 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 -2.4474 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3552 2.9733 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7434 2.2593 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 0.8582 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -0.8762 -1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 -0.1866 -2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1202 1.7160 -1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 3.0530 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 4.2821 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6377 3.1657 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8165 -1.0155 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2072 -0.3360 -2.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 -2.0582 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 -2.9659 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 -0.3994 2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5819 -2.9336 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3119 1.2491 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6808 -3.0355 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8092 -1.2028 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 -1.6804 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 30 1 0 0 0 0 2 12 1 0 0 0 0 3 21 1 0 0 0 0 4 30 1 0 0 0 0 5 13 1 0 0 0 0 5 52 1 0 0 0 0 6 17 1 0 0 0 0 6 53 1 0 0 0 0 7 24 2 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 32 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 23 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 27 2 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > DB13867 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MGNNYOODZCAHBA-GQKYHHCASA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](C)[C@](O)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C > InChI=1S/C22H27F3O4S/c1-11-6-13-14-8-16(24)15-7-12(26)4-5-19(15,2)21(14,25)17(27)9-20(13,3)22(11,29)18(28)30-10-23/h4-5,7,11,13-14,16-17,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 > MGNNYOODZCAHBA-GQKYHHCASA-N > C22H27F3O4S > 444.51 > 444.158215012 > 4 > 57 > -6.7389951450138005e-06 > 43.323520589363945 > 1 > 2 > 0 > 1 > (1R,2R,3aS,3bS,5S,9aS,9bR,10S,11aS)-5,9b-difluoro-1-{[(fluoromethyl)sulfanyl]carbonyl}-1,10-dihydroxy-2,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 2.69 > 2.5763433583333337 > -4.11 > 0 > 0 > 4 > 0 > 13.627931222108565 > 12.188480336705123 > -3.3935268939345966 > 74.6 > 107.87189999999998 > 3 > 1 > 3.44e-02 g/l > nasonex > 0 $$$$