5952 -OEChem-01281811333D 59 62 0 1 0 0 0 0 0999 V2000 4.2530 1.5411 -0.8165 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6264 -0.6560 -0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9050 -1.5453 1.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9419 -2.6141 1.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0788 1.5060 0.4650 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1863 0.6301 -0.1586 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2994 1.2587 -0.1573 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6840 -0.2397 0.0514 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1120 -0.5905 -0.5199 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4017 1.1631 0.6319 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8325 -0.8374 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 -1.1984 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 2.9103 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 2.6862 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 2.1674 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 0.8466 -1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1319 0.4398 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 1.8941 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 -2.0122 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 -0.5785 -2.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7295 0.8199 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9817 -2.3282 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3359 0.1210 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8166 -1.2794 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 -0.4545 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3156 -1.7838 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6118 -1.8664 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 1.2473 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 1.4853 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 -0.3836 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 0.7767 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8479 -1.0347 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5717 -1.5083 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 -1.2163 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 -2.2236 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2191 3.5737 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 3.3726 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 3.2697 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4172 3.0476 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1127 3.2201 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4014 2.0200 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 1.8669 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 0.1681 -2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4634 0.6524 -2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7416 2.1794 -1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 2.5445 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2455 -2.1093 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9266 -2.7809 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7368 0.3527 -2.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 -1.4020 -2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1552 -0.6865 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1920 -3.2980 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2786 -2.3834 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0261 0.8777 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 -1.2970 0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5287 -0.3626 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2301 -0.9963 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4166 -1.9220 -1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1497 -2.7688 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 24 2 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 M END > DB06780 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VPGRYOFKCNULNK-ACXQXYJUSA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](C(=O)COC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C > InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1 > VPGRYOFKCNULNK-ACXQXYJUSA-N > C23H32O4 > 372.505 > 372.23005951 > 3 > 59 > 42.134763674284166 > 1 > 0 > 0 > 1 > 2-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate > 3.09 > 3.7724817650000015 > -4.87 > 0 > 4 > 0 > 18.543867993797782 > 17.16910642786269 > -4.814372966678671 > 60.440000000000005 > 103.55899999999998 > 4 > 1 > 5.02e-03 g/l > deoxycorticosterone acetate > 0 $$$$