101913092 -OEChem-10241917433D 57 60 0 1 0 0 0 0 0999 V2000 -3.3321 0.0332 1.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 1.7719 -1.6628 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 -2.3752 -1.3376 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2530 -0.3968 -0.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4379 0.9011 0.9617 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2499 1.9459 0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 -1.0763 0.4047 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0621 -0.0076 -0.1574 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3239 -1.0059 -0.1762 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9334 0.4003 0.1614 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4455 0.5132 -0.2933 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3588 -0.4125 0.5998 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4800 1.3751 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.5711 -0.2558 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8942 -2.3725 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 -2.1524 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 -0.6702 0.3918 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3492 -1.9584 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 -2.0572 0.0387 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2821 -0.1296 -1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 0.5228 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0874 1.8063 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -0.5872 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 0.1774 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 1.9224 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2616 0.7535 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 1.5075 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 -0.9072 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2815 -1.1378 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9514 0.4552 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5052 1.5240 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1045 2.1606 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 2.5019 0.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5514 -3.1428 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 -2.7847 -0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 -2.1555 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7804 -3.1102 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0609 -0.5590 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0048 -2.3861 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 -2.3813 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2086 -2.8194 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 -1.0458 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 -0.1360 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 0.7123 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9811 -0.2341 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 0.3518 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 1.4916 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 2.7179 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0179 -0.7460 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2192 -1.3597 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0361 -0.4256 2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 2.5440 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 2.8783 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4775 -3.2750 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2795 2.2588 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2472 1.4111 1.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4693 2.8098 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 51 1 0 0 0 0 2 14 1 0 0 0 0 2 52 1 0 0 0 0 3 19 1 0 0 0 0 3 54 1 0 0 0 0 4 24 2 0 0 0 0 5 26 2 0 0 0 0 6 27 1 0 0 0 0 6 57 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 18 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 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 23 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > DBMET02856 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OUHRCFJDYRDLHS-CXOFUVCDSA-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)C2CC(=O)C=C[C@]12C > InChI=1S/C21H30O6/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/h3,5,12-16,18,22,24-25,27H,4,6-10H2,1-2H3/t12-,13-,14?,15+,16-,18+,19-,20-,21-/m0/s1 > OUHRCFJDYRDLHS-CXOFUVCDSA-N > C21H30O6 > 378.465 > 378.204238686 > 6 > 57 > 40.011369614761165 > 1 > 4 > 0 > 1 > (1R,3aS,3bS,5R,9aS,9bS,10S,11aS)-1,5,10-trihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 0.75 > 0.010059462333333052 > -2.34 > 0 > 4 > 0 > 13.833332224082671 > 12.584035057559403 > -2.844196885351784 > 115.06 > 99.25909999999996 > 2 > 1 > 1.74e+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 $$$$