92786 -OEChem-03201918393D 57 60 0 1 0 0 0 0 0999 V2000 -5.1964 -0.3257 1.6786 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4994 -0.2044 -0.7145 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 -0.3685 0.1656 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0230 0.9541 -0.2359 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4208 0.9495 0.3932 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2848 -0.2453 -0.0665 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1771 -0.4219 -0.3971 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9199 0.8519 0.1198 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1477 -1.6232 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5863 -1.5335 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 2.1891 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5915 0.0885 0.6867 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3342 2.1513 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 2.1487 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 -1.6642 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 1.6188 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 0.8680 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 -0.2930 -1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1697 -0.5038 -1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 -1.6698 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1331 -0.3829 0.2536 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8046 -0.6433 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1333 -1.9403 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 -0.3507 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 1.0019 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 0.8716 1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8757 0.8317 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 -1.8000 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 -2.5116 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 -1.5770 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 -2.4165 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 3.1005 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 2.2659 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 -0.1274 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 2.9996 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 2.4928 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 3.0126 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 2.2604 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 -1.7091 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4953 -2.5882 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4553 1.9301 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0699 2.0517 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8783 1.7540 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5395 0.9608 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0747 0.5807 -1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1095 -1.1806 -1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5974 -0.3452 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5952 0.3018 -2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7395 -1.4500 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1755 -0.4501 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 -1.8256 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 -2.5283 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1649 -0.3818 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2462 -1.7712 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3498 -2.6761 0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0783 -2.3299 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6817 -1.1116 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 57 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 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 14 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 22 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 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 21 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 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 M END > DB11859 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AURFZBICLPNKBZ-SYBPFIFISA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(C)=O > InChI=1S/C21H34O2/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/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 > AURFZBICLPNKBZ-SYBPFIFISA-N > C21H34O2 > 318.4935 > 318.255880332 > 2 > 57 > 38.51514782441207 > 1 > 1 > 0 > 1 > 1-[(1S,3aS,3bR,5aS,7R,9aS,9bS,11aS)-7-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]ethan-1-one > 4.28 > 3.9869379340000006 > -5.37 > 0 > 4 > 0 > 19.403041090785273 > 18.296396321121705 > -1.3569558150513044 > 37.3 > 92.90669999999999 > 1 > 1 > 1.36e-03 g/l > ritalinic acid > 1 $$$$