13962391 -OEChem-10241917263D 56 59 0 1 0 0 0 0 0999 V2000 -3.0566 0.3733 -1.8981 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1129 -1.9302 1.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5553 0.4827 -0.7861 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7024 -2.2091 -0.1356 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -0.3564 -1.7484 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9005 0.0428 0.2625 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9341 1.1997 -0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4510 1.0495 0.5721 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1073 -0.2781 0.0515 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1772 0.5470 -0.4801 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2752 -1.2566 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7582 2.4508 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 -1.5075 0.2300 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2042 2.0630 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 -0.4590 0.5799 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3311 2.2699 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -0.0928 1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4798 -0.1500 -0.0974 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7573 2.1073 0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 0.8236 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6856 -0.6875 2.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 -1.6738 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 -1.6204 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4672 0.8503 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 -1.6535 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0419 -0.3852 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 1.2044 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 1.0051 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -0.1540 -1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -1.2215 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 -2.1375 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 3.3117 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7025 2.7264 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 -2.3499 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8606 2.2944 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 2.6555 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8994 3.1733 0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 2.4344 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7616 -1.0021 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2818 -0.1457 2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 0.7497 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7098 -0.0587 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7694 2.1087 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 2.9777 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 -1.6994 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7194 -0.5671 2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0707 0.0138 2.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8351 0.7790 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7665 -2.6431 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 -2.7314 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3158 -1.7707 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7237 -2.1858 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9796 1.7787 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6768 1.3690 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7465 -2.5623 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6622 -3.1448 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 13 1 0 0 0 0 2 50 1 0 0 0 0 3 18 1 0 0 0 0 3 54 1 0 0 0 0 4 23 1 0 0 0 0 4 56 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 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 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 23 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 19 44 1 0 0 0 0 20 24 2 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 49 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 26 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 M END > DBMET02850 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LCOVYWIXMAJCDS-FJWDNACWSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)([C@@H](O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-18,22,24-26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,17-,18+,19-,20-,21-/m0/s1 > LCOVYWIXMAJCDS-FJWDNACWSA-N > C21H30O5 > 362.466 > 362.209324066 > 5 > 56 > 39.655537624362616 > 1 > 4 > 0 > 1 > (1R,3aS,3bS,9aR,9bS,10S,11aS)-1-[(1S)-1,2-dihydroxyethyl]-1,10-dihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 1.07 > 0.6578137499999994 > -2.73 > 0 > 4 > 0 > 14.219754600333342 > 12.98949877917181 > -2.851064100596677 > 97.99000000000001 > 99.25999999999998 > 2 > 1 > 6.77e-01 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 $$$$