6741 -OEChem-12171822243D 57 60 0 1 0 0 0 0 0999 V2000 3.1525 0.1126 1.9964 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1145 -1.8609 -1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2478 0.4341 -0.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2265 -1.8372 0.3625 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8974 -0.9921 1.6932 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0238 0.0136 -0.1866 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0057 1.0881 0.2551 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3642 0.9536 -0.4276 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9714 -0.4447 -0.0670 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2606 0.4863 0.6258 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4427 -1.3606 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 -1.6066 -0.3698 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7821 2.3938 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 -0.6224 -0.6345 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2244 2.0272 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 2.0967 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7168 1.9469 -0.5541 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3495 0.0638 -1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 0.5821 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5642 -0.1055 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 -0.6814 -2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 -1.9404 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 3.1678 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3775 0.4385 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9817 -1.3932 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 -2.0739 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8795 -0.8862 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8214 0.9708 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 1.0391 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 -0.4484 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3798 -1.4509 1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 -2.1552 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 -2.5318 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 3.1873 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 2.7558 -0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9149 2.4273 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 2.5074 1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 3.0536 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3382 2.1413 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 1.9797 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9018 -0.8316 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 0.1496 -2.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 0.9255 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1780 -1.6455 -2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5445 -0.5544 -2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 0.0994 -2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 -2.8558 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 0.6116 2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 -1.0379 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 4.0891 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 3.1127 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6310 3.2615 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9591 1.2838 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2440 -2.1726 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0942 -1.2537 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4785 -3.0489 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8954 -1.1783 0.6160 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 12 1 0 0 0 0 2 49 1 0 0 0 0 3 20 2 0 0 0 0 4 25 1 0 0 0 0 4 57 1 0 0 0 0 5 27 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 18 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 M END > DB00959 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VHRSUDSXCMQTMA-PJHHCJLFSA-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](C)C2=CC(=O)C=C[C@]12C > InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 > VHRSUDSXCMQTMA-PJHHCJLFSA-N > C22H30O5 > 374.4706 > 374.20932407 > 5 > 57 > 40.77449553961917 > 1 > 3 > 0 > 1 > (1R,3aS,3bS,5S,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 2.06 > 1.5600090206666664 > -3.54 > 0 > 4 > 0 > 13.869397174584854 > 12.586106478052692 > -2.8513561321432883 > 94.83000000000001 > 103.04189999999998 > 2 > 1 > 1.09e-01 g/l > methylprednisolone > 0 $$$$