101913094 -OEChem-10241918153D 56 59 0 1 0 0 0 0 0999 V2000 -3.2905 0.4202 -1.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 -2.4550 0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6999 0.4139 -0.4481 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7361 -2.2843 0.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5853 -0.5085 -0.7339 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 0.0476 0.2415 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0460 1.2304 -0.1867 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3889 1.1178 0.3498 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0315 -0.2002 -0.1899 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3056 0.5237 -0.3557 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5182 -0.3628 0.2851 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8678 2.4629 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3615 -1.2323 -0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 2.0347 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 2.3471 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 0.9181 -0.1762 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0850 -1.3928 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6844 2.2107 0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0541 -0.1287 1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5547 -0.2013 0.1363 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6040 -0.5718 1.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7895 0.8332 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2071 -1.5509 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5371 -1.6685 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3837 -0.4209 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4966 -1.5823 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9661 1.2348 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3516 1.0857 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0541 -0.1367 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6168 3.3222 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 2.7584 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3613 -1.2175 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8725 -2.1393 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8912 2.2349 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 2.6272 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8076 3.2485 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 2.5017 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 0.9802 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 3.0757 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7694 2.2464 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4736 0.7518 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -0.3253 2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 -0.9825 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6816 -0.1075 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1817 0.2649 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 -0.6928 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0744 -1.4738 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 0.8444 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 1.6931 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 -2.4519 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1350 0.7675 -2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 -1.8041 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7432 -2.2216 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 -2.4644 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4830 -0.0751 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7023 -3.2168 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 51 1 0 0 0 0 2 17 2 0 0 0 0 3 20 1 0 0 0 0 3 55 1 0 0 0 0 4 24 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 19 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 15 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 16 1 0 0 0 0 11 21 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 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 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 24 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 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 26 54 1 0 0 0 0 M END > DBMET02862 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YKQDRSAOXBPFTF-RCUGDYLNSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@@]2([H])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/h5,7,12,14-15,17-18,22,25-26H,3-4,6,8-11H2,1-2H3/t12-,14-,15-,17?,18+,19-,20-,21-/m0/s1 > YKQDRSAOXBPFTF-RCUGDYLNSA-N > C21H30O5 > 362.466 > 362.209324066 > 5 > 56 > 39.90093651838584 > 1 > 3 > 0 > 1 > (1R,3aS,3bS,5aS,9aR,9bS,11aS)-1-(1,2-dihydroxyethyl)-1-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione > 1.67 > 1.0891623386666667 > -2.97 > 0 > 4 > 0 > 14.312312562377844 > 12.99026565068551 > -2.9765358169143195 > 94.83000000000001 > 97.5081 > 2 > 1 > 3.92e-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 $$$$