71749279 -OEChem-10241918113D 54 57 0 1 0 0 0 0 0999 V2000 -3.0758 0.2157 -1.8226 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5723 -2.5060 0.8666 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2613 -1.7954 -0.2416 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8072 -0.6339 -0.2856 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1941 -0.1822 -1.6138 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 -0.0892 0.2910 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9581 1.1096 -0.1012 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4440 1.0410 0.5224 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1841 0.3421 -0.3983 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1524 -0.2673 0.0388 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8315 2.3260 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 -1.3630 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2729 1.8569 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 -0.3950 0.5755 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2740 2.2814 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2179 -1.4745 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 -0.2423 1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4432 -0.4075 0.0271 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6930 2.1883 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 0.9143 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6826 -0.6145 2.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 -1.5853 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6621 0.0770 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 0.9749 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4534 -1.5291 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 -0.2420 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8114 1.0993 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 1.0224 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 -0.2172 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 3.1825 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 2.6406 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 -1.3658 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7579 -2.2583 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 2.0605 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 2.4215 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 3.1841 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 2.4020 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 0.6326 2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1112 -0.4022 2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6812 -1.1118 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6336 -0.3081 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6784 2.2208 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 3.0727 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1257 -0.7298 -2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 0.1402 2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 -0.5734 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2862 -1.5913 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8844 -2.5710 0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8464 1.1441 -0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5729 -0.1267 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9779 1.9196 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0787 -2.2532 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9026 -2.4231 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5690 -0.3060 -0.7933 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 > DBMET02860 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UMAIDVARGWSZLM-GNIMZFFESA-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-GNIMZFFESA-N > C21H28O5 > 360.45 > 360.193674002 > 5 > 54 > 39.19062140374406 > 1 > 3 > 0 > 1 > (1R,3aS,3bS,9aR,9bS,11aS)-1-[(1R)-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 $$$$