14475047 -OEChem-10241918123D 54 57 0 1 0 0 0 0 0999 V2000 -3.1244 0.3560 -1.8684 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 -2.4503 0.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5922 0.4667 -0.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7031 -2.2180 0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1507 -0.3569 -1.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 0.0635 0.2542 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9542 1.2243 -0.1288 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4369 1.0990 0.5105 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2062 0.5477 -0.4501 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0966 -0.2372 0.0346 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7806 2.4756 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 -1.2367 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2367 2.0650 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 -0.4242 0.5865 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3206 2.3049 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 -1.4054 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1208 -0.0780 1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 -0.1516 -0.0187 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7287 2.1537 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 0.8541 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -0.6456 2.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 -1.6422 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4709 -1.6266 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4885 0.8683 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 -1.6322 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0857 -0.3737 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7989 1.2058 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3263 1.0853 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 -0.1905 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4707 3.3196 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6845 2.7874 1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1857 -1.2478 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 -2.1331 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 2.2955 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 2.6388 -0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 3.2260 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3722 2.4241 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5664 0.8164 2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7810 -0.9215 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1886 -0.2720 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6835 -0.0343 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 2.1865 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 3.0146 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9342 -0.5719 -2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0512 0.1311 2.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1517 -1.6058 2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 -0.6460 2.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7336 -2.6095 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3858 -1.8002 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 -2.1829 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0132 1.7926 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3985 -0.0066 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7674 -2.5439 -1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6642 -3.1577 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 44 1 0 0 0 0 2 16 2 0 0 0 0 3 18 1 0 0 0 0 3 52 1 0 0 0 0 4 23 1 0 0 0 0 4 54 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 23 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 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 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 M END > DBMET02861 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UMAIDVARGWSZLM-VDUMFTQRSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,17-18,22,25-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,17-,18+,19-,20-,21-/m0/s1 > UMAIDVARGWSZLM-VDUMFTQRSA-N > C21H28O5 > 360.45 > 360.193674002 > 5 > 54 > 38.98691446908972 > 1 > 3 > 0 > 1 > (1R,3aS,3bS,9aR,9bS,11aS)-1-[(1S)-1,2-dihydroxyethyl]-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione > 1.52 > 1.0433280036666661 > -2.97 > 0 > 4 > 0 > 14.31226942984969 > 12.990263233341247 > -2.9765358169217535 > 94.83000000000001 > 98.33479999999999 > 2 > 1 > 3.90e-01 g/l > (1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-2H,3H,3aH,3bH,9bH,10H,11H-cyclopenta[a]phenanthren-7-one > 0 $$$$