56614500 -OEChem-04202212453D 83 86 0 1 0 0 0 0 0999 V2000 3.6772 2.0324 0.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9784 -0.2941 1.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6584 1.1914 2.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2013 2.0121 -0.6287 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6132 0.8653 0.3508 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1003 2.6433 -0.1229 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2597 1.6313 -0.0428 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9738 0.1918 -0.0701 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0508 1.3219 -0.1633 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4518 -0.1348 0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 0.5478 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3169 3.0578 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 2.5770 0.4175 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7045 3.8175 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6546 2.4323 -1.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 3.8497 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4475 -0.8041 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 0.9662 -1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8197 -0.5776 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4531 0.7934 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8490 -1.3644 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8497 -0.2663 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 1.3537 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 0.8677 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6177 -0.0971 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7205 -1.3186 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6612 -2.2648 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7858 -3.4976 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3274 -3.1532 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4553 -4.3811 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 -3.9829 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 -5.2048 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 -4.8111 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0275 1.5987 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7946 1.3439 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 3.0184 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1143 1.7883 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 -0.7600 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7143 -0.8157 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 0.9897 1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6599 -0.2122 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 3.8053 -1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 3.5969 0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 2.8648 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6495 3.6621 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1955 4.7600 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 3.2172 -1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6053 2.0462 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8508 3.8914 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 4.7414 0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4353 -0.2959 2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7539 -1.6482 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 1.6958 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 0.4089 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 0.2560 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4271 0.0497 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 -0.9851 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 -1.4306 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5238 0.3703 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1795 1.6122 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1680 -1.9196 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8655 -2.0594 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0131 0.3706 1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2309 1.7402 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 -0.4263 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2886 0.4269 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 -0.9747 0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0841 -1.8711 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 -1.7188 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6761 -2.5976 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 -4.1340 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 -4.0849 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 -2.5151 0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9039 -2.5789 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5118 -5.0668 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8436 -4.9186 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3941 -3.4622 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -3.2813 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 -5.7376 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 -5.9002 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 -5.7017 0.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 -4.1593 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 -4.2830 -0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 34 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 36 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 15 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 22 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 28 29 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 30 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 31 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 32 1 0 0 0 0 31 77 1 0 0 0 0 31 78 1 0 0 0 0 32 33 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 M END > DBMET03459 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AOQIVBOEDICQDB-KNWHVVHCSA-N/SDF?record_type=3d > CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C > InChI=1S/C30H50O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h22,24-27H,4-21H2,1-3H3/t22-,24-,25-,26-,27-,29-,30-/m0/s1 > AOQIVBOEDICQDB-KNWHVVHCSA-N > C30H50O3 > 458.727 > 458.37599547 > 2 > 83 > 0.0 > 58.45746255639407 > 0 > 0 > 0 > 0 > (1S,3aS,3bR,5aS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl undecanoate > 6.91 > 8.109468210000003 > -7.20 > 1 > 0 > 4 > 0 > -6.869630843492515 > 43.370000000000005 > 134.18949999999998 > 11 > 0 > 2.91e-05 g/l > dihydrotestosterone undecanoate > 0 $$$$