101913091 -OEChem-10241917283D 55 58 0 1 0 0 0 0 0999 V2000 -3.1299 0.0770 -1.9754 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -2.1245 1.5454 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 3.0992 0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5054 -1.5937 0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8921 -0.4442 -0.5775 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9958 -0.5361 -1.7608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 -0.1983 0.1831 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0302 0.9743 -0.1371 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3488 0.8432 0.5262 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0321 -0.4722 0.0141 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2499 0.2911 -0.5720 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3286 -1.4864 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 -1.7142 0.1867 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8771 2.2094 0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 -0.6297 0.5584 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2990 1.8095 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 2.0745 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -0.3342 1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6389 1.9364 0.7464 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2692 0.6633 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5155 -0.4185 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 -0.8482 2.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 -1.8481 -0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3865 0.6752 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7912 0.3913 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2719 -1.8323 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 -0.5638 -1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8464 0.9878 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2324 0.7965 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 -0.3490 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 -1.4447 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9576 -2.3520 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 -2.5564 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 3.0900 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 2.4557 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9911 2.0845 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5778 2.3756 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 2.9744 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 2.2564 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9598 0.4618 2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 -0.3003 2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7963 -1.2861 1.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 1.9098 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9628 -0.1544 2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6228 -0.7103 2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -1.8628 2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 -2.8186 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1523 -0.8794 -2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 -2.9239 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 1.5922 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7198 1.1201 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9657 0.8977 0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 -2.7443 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 3.8693 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6856 0.1177 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 48 1 0 0 0 0 2 13 1 0 0 0 0 2 49 1 0 0 0 0 3 19 1 0 0 0 0 3 54 1 0 0 0 0 4 21 2 0 0 0 0 5 25 1 0 0 0 0 5 55 1 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 M END > DBMET02851 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LJGWPGVRXUUNAG-HVIRSNARSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](O)C2=CC(=O)C=C[C@]12C > InChI=1S/C21H28O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,22,24-25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1 > LJGWPGVRXUUNAG-HVIRSNARSA-N > C21H28O6 > 376.449 > 376.188588622 > 6 > 55 > 39.78025890726851 > 1 > 4 > 0 > 1 > (1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1,5,10-trihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 0.80 > 0.042178857333332875 > -2.49 > 0 > 4 > 0 > 13.789193868415774 > 12.581237613993244 > -2.85146035178754 > 115.06 > 100.00879999999997 > 2 > 1 > 1.22e+00 g/l > (1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-2H,3H,3aH,3bH,9bH,10H,11H-cyclopenta[a]phenanthren-7-one > 0 $$$$