10039774 -OEChem-02072016383D 49 52 0 1 0 0 0 0 0999 V2000 4.9482 -0.7089 0.5116 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0024 -0.2047 -0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.3449 0.1442 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7200 0.9654 0.2127 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3216 0.8062 -0.3885 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4387 -0.2902 0.4233 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8069 -1.4200 0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 0.1551 0.7619 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6783 2.0057 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 -1.6143 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8638 -0.4244 -0.1651 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0652 1.5408 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4692 2.1273 -0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -0.8813 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7999 2.1243 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 0.8799 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6773 -1.5894 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 -2.1475 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0740 -1.6248 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9616 0.9378 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7770 -0.2918 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 1.2371 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4287 0.4522 -1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 0.0502 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 -1.0824 2.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 -2.3846 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 0.2780 1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4571 3.0154 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6391 2.0288 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 -2.1027 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 -2.3059 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -0.5890 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7759 1.5055 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4755 2.2388 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 2.3261 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1249 2.9778 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2950 -0.1484 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 -1.1039 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 3.0239 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5944 2.2023 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7515 -1.4919 1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1881 -2.5472 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6659 -1.9393 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 -2.7863 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 -2.7775 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8304 -1.4943 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6743 -2.3797 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0237 -1.8915 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4931 1.8706 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 46 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 M END > DB01543 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FBYZQDCRLYHHHP-ZOFHRBRSSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](O)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] > InChI=1S/C19H28O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h11,14-18,21H,2-10H2,1H3/t14-,15+,16+,17-,18-,19-/m0/s1 > FBYZQDCRLYHHHP-ZOFHRBRSSA-N > C19H28O2 > 288.431 > 288.208930142 > 2 > 49 > 1.7958384445041015e-08 > 34.35541432549216 > 1 > 1 > 0 > 1 > (1S,3aS,3bR,9aR,9bS,11aS)-11a-ethyl-1-hydroxy-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 3.05 > 3.5099448426666675 > -3.98 > 0 > 0 > 4 > 0 > 19.694026948246186 > 18.25133423410007 > -0.7455874006596787 > 37.3 > 84.5557 > 1 > 1 > 3.02e-02 g/l > Ogen > 1 $$$$