446541 -OEChem-07161916103D 43 44 0 0 0 0 0 0 0999 V2000 3.4717 -2.4998 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 2.9361 -0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1139 -1.0962 1.7281 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7867 -3.2666 1.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6212 -2.6460 -0.9037 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6038 -0.8967 -1.9344 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 -0.3500 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5367 0.9221 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 -1.0188 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 0.9803 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 1.6219 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.4139 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6696 1.6365 1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -1.2614 -0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3174 -2.3902 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 1.5274 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 1.7069 -1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 1.0319 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2363 0.9298 -0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6493 -0.5201 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 0.5011 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7631 3.9012 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5148 -1.3353 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 1.2614 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 2.7005 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8509 -1.4393 -1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 -0.9439 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7184 1.9047 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2490 2.2317 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 1.0264 -2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 2.4343 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0930 1.4905 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9667 1.4060 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9917 -0.9887 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4789 -0.5500 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4336 0.6009 2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1058 -0.5596 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8444 1.0498 2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 -2.0115 1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 3.5721 1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 4.8268 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7964 4.1054 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8864 -3.1807 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 3 39 1 0 0 0 0 4 15 2 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 23 2 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 13 16 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > DB01024 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HPNSFSBZBAHARI-RUDMXATFSA-N/SDF?record_type=3d > COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C > InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+ > HPNSFSBZBAHARI-RUDMXATFSA-N > C17H20O6 > 320.3371 > 320.125988372 > 5 > 43 > 32.947780566628595 > 1 > 2 > 0 > 1 > (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid > 2.36 > 3.5275974476666656 > -3.96 > 0 > 2 > -1 > 9.758702224079817 > 3.574787977208779 > -4.068194505368491 > 93.06 > 85.2334 > 6 > 1 > 3.55e-02 g/l > mycophenolic acid > 0 $$$$