10634 -OEChem-10051719373D 51 54 0 1 0 0 0 0 0999 V2000 -5.1672 1.0596 0.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6187 0.4331 0.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9765 -0.7234 0.3547 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7629 0.5476 -0.0138 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5904 -0.7794 -0.2952 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2433 0.4668 0.1475 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6723 0.4593 -0.5255 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9809 1.7523 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 1.7921 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0788 0.2494 0.7335 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9690 -1.8512 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1292 -2.0868 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3331 -1.2479 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 -0.9250 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 1.5276 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 0.7273 -1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6122 -2.0412 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 0.7734 -2.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -0.9521 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 0.9643 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3845 -0.1458 0.8006 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8110 -0.7220 1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 -0.7671 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 0.3694 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9208 1.7077 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 2.6877 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 2.0557 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 2.6193 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9447 0.3994 1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -2.7450 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9643 -2.1435 -0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2761 -2.9024 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 -2.3505 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0675 -1.4112 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7315 -1.7269 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 2.3937 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 1.9262 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6273 -0.0829 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 1.6635 -1.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1005 0.7671 -2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 -2.9819 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 0.0922 -2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 1.7973 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 0.6853 -2.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2123 -1.9760 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1851 -0.5576 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0148 1.7747 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7619 0.5664 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 -0.8063 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4324 0.8014 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2068 -0.2947 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 50 1 0 0 0 0 2 21 1 0 0 0 0 2 51 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 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 17 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 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > DB01524 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QADHLRWLCPCEKT-LOVVWNRFSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C > InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-17,20-21H,4-11H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 > QADHLRWLCPCEKT-LOVVWNRFSA-N > C19H30O2 > 290.4403 > 290.224580204 > 2 > 51 > 1.6120808628487645e-08 > 34.86648105480859 > 1 > 2 > 0 > 1 > (1S,3aS,3bR,7S,9aR,9bS,11aS)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol > 3.42 > 2.798177349666666 > -3.72 > 0 > 0 > 4 > 0 > 19.377698709764868 > 18.204289505503816 > -0.7678099996325817 > 40.46 > 85.4812 > 0 > 1 > 5.50e-02 g/l > biotin > 0 $$$$