134491856 -OEChem-08291915573D 56 59 0 1 0 0 0 0 0999 V2000 1.2877 -0.2923 -1.3970 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 -0.0708 -1.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 -2.1994 1.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8662 2.3578 -1.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6837 2.1649 2.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -1.9019 0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7524 -0.8384 0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2176 -0.2327 -1.6522 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8593 -0.3389 0.1910 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9773 0.8859 -0.1467 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4231 0.8264 0.4862 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1670 -0.4545 -0.0254 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1730 0.0928 -0.5228 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1451 -1.5816 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8738 2.0860 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -1.7426 0.1387 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3010 1.5918 -0.1491 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6463 -0.5398 0.5241 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2162 2.1015 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 -0.5084 1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6558 2.0639 0.6440 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3447 0.7926 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3794 -0.7114 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7340 -0.7949 2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -1.7101 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 0.8774 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7029 0.0237 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 -1.6256 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1585 -0.3213 -1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 0.9110 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3278 0.7878 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0868 -1.5197 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 -2.4830 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7951 2.3505 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 2.9655 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7523 -2.5426 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 1.7607 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7084 2.9712 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 2.2424 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 0.2624 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2069 -0.4622 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5837 -1.4763 1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1814 2.9467 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0133 -0.2030 2.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7331 -0.5531 2.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 -1.8455 2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9575 -2.7045 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 -1.0212 -2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2212 -3.0273 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8814 3.2863 -0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9459 1.8332 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9069 0.3922 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7013 0.8436 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9806 -2.5071 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 2.9867 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5826 -0.3393 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 2 48 1 0 0 0 0 3 16 1 0 0 0 0 3 49 1 0 0 0 0 4 17 1 0 0 0 0 4 50 1 0 0 0 0 5 21 1 0 0 0 0 5 55 1 0 0 0 0 6 23 2 0 0 0 0 7 27 1 0 0 0 0 7 56 1 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 14 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 M END > DBMET02758 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JMLVUNXTZIEEPY-BGGFACFZSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@@H](O)C2=CC(=O)C=C[C@]12C > InChI=1S/C21H27FO7/c1-18-4-3-10(24)5-13(18)14(25)6-12-11-7-15(26)21(29,17(28)9-23)19(11,2)8-16(27)20(12,18)22/h3-5,11-12,14-16,23,25-27,29H,6-9H2,1-2H3/t11-,12-,14+,15+,16-,18-,19-,20-,21-/m0/s1 > JMLVUNXTZIEEPY-BGGFACFZSA-N > C21H27FO7 > 410.438 > 410.174081372 > 7 > 56 > 40.608850575414515 > 1 > 5 > 0 > 0 > (1S,2R,3aS,3bS,5R,9aS,9bR,10S,11aS)-9b-fluoro-1,2,5,10-tetrahydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 0.24 > -0.9891178206666665 > -2.31 > 0 > 4 > 0 > 13.390712811442642 > 11.752557026892054 > -3.006629282024342 > 135.29 > 100.89829999999999 > 2 > 1 > 2.01e+00 g/l > (1S,2R,3aS,3bS,5R,9aS,9bR,10S,11aS)-9b-fluoro-1,2,5,10-tetrahydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-2H,3H,3aH,3bH,4H,5H,10H,11H-cyclopenta[a]phenanthren-7-one > 0 $$$$