5743 -OEChem-02031917283D 57 60 0 1 0 0 0 0 0999 V2000 1.3287 0.0906 1.2721 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9785 -0.2132 1.8253 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2867 2.1297 -1.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2894 -0.0598 -0.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6113 2.3761 0.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1923 0.1011 1.6437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 0.1572 -0.2983 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9003 -1.0629 -0.0426 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4920 -0.9308 -0.6794 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2088 0.3314 -0.0879 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1045 -0.3416 0.4132 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7741 -2.2571 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 1.3861 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2127 -1.8333 -0.0259 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3184 1.6068 -0.1796 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6876 0.4785 -0.6239 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3175 -2.2069 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 0.4061 -1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 -2.0792 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4041 -0.8523 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3286 0.4565 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 -2.7767 1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 0.7849 -2.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 1.6276 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 -0.9671 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 1.9185 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5058 1.5196 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1592 0.2102 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 -1.1522 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 -0.8187 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7242 -2.4488 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 -3.1705 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 1.2796 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6989 2.2947 0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8274 -1.9286 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 2.3829 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 -3.0626 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 -2.4364 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 -0.3763 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 1.3540 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 0.4524 -2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7515 -2.0220 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 -2.9903 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 -2.4518 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8839 -3.7925 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1866 -2.8228 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 0.1591 -2.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 1.8288 -2.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 0.6132 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 0.6895 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 2.6233 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8491 2.9226 -1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 -1.9274 0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 2.5007 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 2.1369 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9607 2.3856 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9150 1.9091 1.5491 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 > DB01234 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UREBDLICKHMUKA-CXSFZGCWSA-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+/m1/s1 > UREBDLICKHMUKA-CXSFZGCWSA-N > C22H29FO5 > 392.4611 > 392.199902243 > 5 > 57 > 40.709708692604025 > 1 > 3 > 0 > 1 > (1R,2R,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 > 12.424778249663545 > -3.3301756738658193 > 94.83000000000001 > 102.49289999999998 > 2 > 1 > 5.05e-02 g/l > saquinavir > 0 $$$$