222865 -OEChem-10051719373D 49 52 0 1 0 0 0 0 0999 V2000 -4.9939 1.1095 0.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6258 -0.0589 0.9218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 0.4425 0.2334 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6506 -0.7877 -0.2867 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6544 0.4199 -0.2784 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0640 -0.7045 0.2967 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7934 0.5781 -0.1528 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2808 -0.9459 0.1553 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5789 1.7850 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 -2.1064 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0511 1.7698 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -2.1494 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0673 -1.8198 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4806 1.5438 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1602 0.2683 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 0.6276 -1.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7654 -1.0672 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3825 -1.2298 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9916 0.7439 -1.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9783 1.4809 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5365 0.1004 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 0.3370 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -0.7529 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 -0.6762 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 -0.9916 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 2.0529 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0748 2.5933 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4977 -2.9512 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -2.2506 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0925 1.7332 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 2.7114 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9479 -3.0798 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 -2.1890 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8166 -2.7490 0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1395 -2.0461 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 1.4790 1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1183 2.5325 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 1.6287 -2.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 0.5330 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1019 -0.0930 -2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9347 -1.1067 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 -1.9888 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5288 -1.4795 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2376 -1.5504 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 1.6669 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0478 0.7992 -2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 -0.0722 -2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5022 2.1945 0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1955 1.7543 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 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 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 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 21 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 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 M END > DB01561 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RAJWOBJTTGJROA-WZNAKSSCSA-N/SDF?record_type=3d > [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC(=O)CC[C@]12C > InChI=1S/C19H28O2/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/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1 > RAJWOBJTTGJROA-WZNAKSSCSA-N > C19H28O2 > 288.4244 > 288.20893014 > 2 > 49 > 0.0 > 33.826012044347785 > 1 > 0 > 0 > 1 > (3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-dione > 3.40 > 3.9747853383333336 > -4.59 > 0 > 0 > 4 > 0 > -7.108868634299542 > 34.14 > 82.7808 > 0 > 1 > 7.39e-03 g/l > biotin > 1 $$$$