5994 -OEChem-10251718023D 53 56 0 1 0 0 0 0 0999 V2000 5.5193 -0.1943 -0.6738 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 -0.2507 1.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4339 0.9512 0.3837 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3077 -0.2438 -0.0536 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0467 0.9463 -0.2670 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6905 -0.3711 0.1300 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1518 -0.4560 -0.4583 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6031 0.0988 0.7150 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6068 -1.5287 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1769 -1.6282 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 2.1533 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 2.1632 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7406 1.6284 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9014 0.8486 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 -0.3066 -1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1694 2.1357 -0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 -1.6553 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 -0.6683 -1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8185 -0.6330 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 -1.6330 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1546 0.9011 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9586 -0.3272 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1424 -1.9304 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 0.8817 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1587 0.9952 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 -0.3333 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -0.1162 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 -1.5603 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 -2.4141 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2299 -1.8175 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2911 -2.5134 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 3.0076 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 2.4836 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2776 3.0892 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8664 2.1911 1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4788 1.9412 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0549 2.0657 1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 0.5632 -1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 -1.1975 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 -0.3621 -2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 2.2528 -1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 3.0064 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 -1.6512 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 -2.6078 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5297 0.0706 -2.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7684 -1.6600 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1568 -0.5891 -2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8349 -2.4457 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6748 -1.7721 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 1.8437 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2323 -1.7651 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3687 -2.6714 0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0984 -2.3109 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 22 2 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 24 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 8 27 1 0 0 0 0 9 10 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 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > DB00396 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RJKFOVLPORLFTN-LEKSSAKUSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C > InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 > RJKFOVLPORLFTN-LEKSSAKUSA-N > C21H30O2 > 314.4617 > 314.224580204 > 2 > 53 > 37.255973123562505 > 1 > 0 > 0 > 1 > (1S,3aS,3bS,9aR,9bS,11aS)-1-acetyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 3.58 > 4.148604400666667 > -4.76 > 0 > 4 > 0 > 19.456978880047192 > 18.470330967760454 > -4.816188745344462 > 34.14 > 92.7053 > 1 > 1 > 5.46e-03 g/l > progesterone > 1 $$$$