16739648 -OEChem-02202016393D 54 57 0 1 0 0 0 0 0999 V2000 4.8436 -0.9155 -0.8084 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1678 3.1876 -0.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2412 -0.3228 0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6866 0.6804 0.1497 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4326 -0.4911 -0.5278 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2079 0.7930 -0.2762 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5182 -0.5515 0.0408 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0380 -0.5179 -0.3951 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7407 -1.8004 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 -1.7942 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8784 -0.2676 0.0098 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6222 1.8684 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5004 1.9604 0.4436 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0435 1.2696 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 0.7888 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 -0.4015 -2.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7656 -1.7219 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 1.8655 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 -0.6225 -1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2095 0.8422 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 -1.6691 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8247 -0.3589 0.7604 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0687 -0.7247 1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 -1.0962 2.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 0.5030 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1742 0.9893 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 -0.6448 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8061 -1.9556 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 -2.6610 -0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -1.8740 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1973 -2.7070 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 2.6233 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 2.3586 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1587 2.0295 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5707 1.5683 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 1.6712 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9372 -1.2765 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 -0.3646 -2.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 0.4843 -2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4896 -1.7697 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 -2.6666 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 2.7528 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 -1.5981 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2279 -0.5057 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 0.1476 -2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 1.7618 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5715 0.8868 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6259 -1.7980 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7226 -2.5120 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6015 -0.3118 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7247 -0.6005 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 3.9166 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5526 0.5172 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3589 -1.4258 3.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 51 1 0 0 0 0 2 13 1 0 0 0 0 2 52 1 0 0 0 0 3 22 1 0 0 0 0 3 53 1 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 25 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 19 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 23 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 3 0 0 0 0 24 54 1 0 0 0 0 M END > DB05212 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JJKOQZHWYLMASZ-FJWDNACWSA-N/SDF?record_type=3d > [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C=C2C[C@@H](O)CC[C@]12C > InChI=1S/C21H30O3/c1-4-21(24)10-7-16-18-15(6-9-20(16,21)3)19(2)8-5-14(22)11-13(19)12-17(18)23/h1,12,14-18,22-24H,5-11H2,2-3H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1 > JJKOQZHWYLMASZ-FJWDNACWSA-N > C21H30O3 > 330.468 > 330.219494826 > 3 > 54 > 1.6545335778356447e-08 > 38.16948191688843 > 1 > 3 > 0 > 1 > (1R,3aS,3bR,4R,7S,9aR,9bS,11aS)-1-ethynyl-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,4,7-triol > 1.68 > 1.7971717723333327 > -4.29 > 0 > 0 > 4 > 0 > 18.204233421519326 > 17.594866816454868 > -0.7679219441609466 > 60.69 > 94.38949999999998 > 0 > 1 > 1.70e-02 g/l > 2',4,4'-trihydroxychalcone > 0 $$$$