16623 -OEChem-07121817273D 67 70 0 1 0 0 0 0 0999 V2000 1.0543 -1.5301 -1.8477 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4663 1.2224 1.7959 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9111 -2.7840 0.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2962 -0.4678 -0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6312 2.4384 -1.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 1.8349 0.0404 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4837 2.6431 -0.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2091 0.3945 -0.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 -1.1299 0.2544 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4252 -1.8072 -0.3081 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7307 -1.2585 0.2871 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8242 0.2702 -0.0264 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9269 -1.9545 -0.4938 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2343 0.3681 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1892 0.9151 0.4515 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5334 1.0432 0.3883 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1214 -3.2968 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3903 -3.4041 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9402 -1.9998 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 -1.3202 1.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3566 0.0574 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2564 -1.4266 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 2.3480 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 1.0064 1.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 -1.8128 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6837 2.9344 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4473 0.5529 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6517 2.0128 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -0.4173 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9493 0.7424 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4394 0.5112 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2527 1.7984 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7326 1.5157 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 -1.6075 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7413 -1.4166 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8384 0.3317 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 0.9100 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1865 0.4990 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 2.0468 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3448 -3.6599 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7013 -3.9011 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5478 -3.9117 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -4.0237 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9143 -1.9477 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8968 -3.0623 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -2.3535 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8168 -0.6913 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 -1.0656 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0815 -1.9696 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3507 -1.6122 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 2.3271 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6018 3.0313 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3611 1.2088 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7236 1.8197 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0264 0.0792 2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -2.1627 -2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6850 3.8977 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0282 3.1014 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 1.7557 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2478 -0.0879 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 0.0725 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 0.1508 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7468 -0.1601 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6197 0.0046 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9794 2.4568 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0519 2.3217 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4430 2.4475 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 56 1 0 0 0 0 2 16 1 0 0 0 0 2 59 1 0 0 0 0 3 25 2 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 28 2 0 0 0 0 6 30 2 0 0 0 0 7 33 1 0 0 0 0 7 67 1 0 0 0 0 8 33 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 M END > DB14545 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VWQWXZAWFPZJDA-CGVGKPPMSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC(O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C > InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1 > VWQWXZAWFPZJDA-CGVGKPPMSA-N > C25H34O8 > 462.539 > 462.225368055 > 7 > 67 > 48.68468640571214 > 1 > 3 > 0 > 1 > 4-{2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethoxy}-4-oxobutanoic acid > 2.17 > 1.541154592 > -3.85 > 1 > 4 > -1 > 12.612718465300947 > 3.65805159931319 > -2.846864233899475 > 138.2 > 117.44479999999996 > 7 > 1 > 6.53e-02 g/l > solu-cortef > 0 $$$$