101476271 -OEChem-09241918093D 63 66 0 1 0 0 0 0 0999 V2000 3.1800 -0.4689 1.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7224 -1.8114 -1.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2303 0.1147 -1.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4064 -0.8785 2.4039 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2906 0.4138 1.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 0.9125 -0.0875 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7650 -0.1743 -0.8074 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5139 0.9926 -0.5961 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2099 -0.3935 -0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7245 -0.3771 -0.7889 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1415 0.0764 -0.1395 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1014 -1.5315 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 -1.5544 -0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 2.1558 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 2.1480 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 1.6154 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 2.1644 -0.3208 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3552 0.7885 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 0.0418 -2.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4581 -1.7237 -0.4648 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8631 -0.1408 -2.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 -0.5579 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7505 -1.9112 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2304 0.6061 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 3.3700 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5556 -0.7450 1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2849 -2.0575 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3207 -0.2220 1.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2202 -0.8524 3.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 0.6590 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 1.2078 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 -0.5559 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 -1.7677 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -2.3447 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 -1.5403 -2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 -2.5173 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 2.8710 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 2.6754 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8325 3.1031 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 2.0738 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8427 2.0462 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 1.9981 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 2.3336 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4189 -0.7723 -2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 0.0754 -2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3806 0.9729 -2.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 -2.5732 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5812 -1.0390 -2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 0.6734 -2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 0.1035 -2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 -1.9937 1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3453 -2.8191 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6564 1.4277 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3543 3.3562 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5295 3.4010 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 4.3039 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7471 -2.3584 -1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8494 -2.5325 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 -2.4136 -1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0860 -2.6976 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 -0.4261 3.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 -0.6492 3.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 -1.9345 3.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 28 1 0 0 0 0 2 20 1 0 0 0 0 2 60 1 0 0 0 0 3 22 2 0 0 0 0 4 26 2 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 11 16 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 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 18 1 0 0 0 0 17 25 1 0 0 0 0 17 43 1 0 0 0 0 18 24 2 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 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 28 29 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 M END > DBMET02812 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RXMRJLACDJCPSK-XIAVBZAYSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](OC(C)=O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C[C@@H](O)[C@]12C > InChI=1S/C24H34O5/c1-13-10-17-18-7-9-24(14(2)25,29-15(3)26)22(18,4)8-6-19(17)23(5)20(13)11-16(27)12-21(23)28/h11,13,17-19,21,28H,6-10,12H2,1-5H3/t13-,17-,18-,19-,21+,22-,23+,24-/m0/s1 > RXMRJLACDJCPSK-XIAVBZAYSA-N > C24H34O5 > 402.531 > 402.240624195 > 4 > 63 > 44.91149095232535 > 1 > 1 > 0 > 1 > (1R,3aS,3bR,5S,9R,9aR,9bS,11aS)-1-acetyl-9-hydroxy-5,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate > 3.06 > 3.054420177333335 > -4.76 > 0 > 4 > 0 > 17.73155903542715 > 14.442566611521901 > -3.0425153583541977 > 80.67 > 109.16689999999997 > 3 > 1 > 6.93e-03 g/l > (1R,3aS,3bR,5R,9aR,9bS,11aS)-1-acetyl-5-hydroxy-5,9a,11a-trimethyl-7-oxo-2H,3H,3aH,3bH,4H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl acetate > 0 $$$$