473141 -OEChem-02072018363D 75 78 0 1 0 0 0 0 0999 V2000 -1.8783 -3.0484 -1.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3947 1.4027 -1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8854 -0.3766 1.0772 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1702 -0.9954 -0.1426 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3625 -1.0163 -0.0055 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8746 0.4390 0.2138 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3557 -0.5609 0.6281 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4342 1.0854 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4443 0.4836 0.3958 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9220 -2.3050 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0928 1.1927 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -1.9797 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -1.6290 -1.2560 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4237 -0.3595 1.6938 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6107 -1.1175 2.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 -0.3908 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9135 1.9601 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 -1.3088 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8657 -0.0295 1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6209 -0.1893 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4255 2.1317 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -0.5419 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9765 1.2810 -1.0485 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2934 1.0390 2.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2477 0.3649 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6516 0.0849 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0720 1.0431 -1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0202 2.5117 -1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1726 0.8288 -2.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 -0.3672 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 -1.6351 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 0.9798 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 0.1512 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7497 1.6517 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8522 1.5984 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 -2.6420 -1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 -3.1071 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.8237 2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3573 2.2559 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7457 -2.7318 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 -2.0096 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 -1.2898 -2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 -1.0956 2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4563 -1.1905 2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 -2.1413 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 -0.6044 3.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4458 2.3924 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 2.5682 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0274 -1.8798 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 0.6371 2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9537 -0.0947 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4686 -1.0294 1.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9941 -0.7571 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1630 -0.5994 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9269 1.8795 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6653 3.1866 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5719 -0.3895 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9844 -1.5867 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5858 1.6417 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1153 1.8149 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2171 1.3117 2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 1.0731 3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3446 -3.3674 -0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5305 0.2313 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1754 1.4046 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7484 1.1002 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7076 -0.9516 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3754 0.1726 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1036 0.7971 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9963 2.8700 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4768 3.1426 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5768 2.6687 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 1.1708 -2.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5618 1.3905 -3.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1418 -0.2277 -3.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 63 1 0 0 0 0 2 23 1 0 0 0 0 2 66 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 32 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 14 22 1 0 0 0 0 14 24 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 25 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 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 29 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 M END > DB04706 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OYXZMSRRJOYLLO-KGZHIOMZSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C > InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1 > OYXZMSRRJOYLLO-KGZHIOMZSA-N > C27H46O2 > 402.6529 > 402.349780716 > 2 > 75 > 1.3810757154189291e-08 > 51.11680656757628 > 1 > 2 > 0 > 0 > (1R,3aS,3bS,4R,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-4,7-diol > 5.61 > 5.960031693666668 > -5.93 > 0 > 0 > 4 > 0 > 19.197128213956123 > 18.204233421519334 > -0.8269276784512556 > 40.46 > 122.05499999999996 > 5 > 0 > 4.76e-04 g/l > L-threoninol > 0 $$$$