969516 -OEChem-10051722323D 47 48 0 0 0 0 0 0 0999 V2000 7.4029 -1.3263 0.7759 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3871 -1.1972 -1.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3135 -3.3404 -0.7995 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4431 -1.9508 1.6498 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0774 3.9183 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 2.0147 -1.5497 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2152 0.1624 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1499 0.0187 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 2.7881 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4636 0.0090 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2198 -0.2584 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1754 -1.1716 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3336 -0.9225 -0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 -0.8321 -0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1632 -0.3500 1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 1.4098 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 0.7211 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6288 -2.1824 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3619 -1.3004 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 2.8559 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 2.0663 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 -2.0125 -1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2767 -1.0140 1.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 1.5414 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0693 1.3763 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8896 -0.2460 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2788 -0.7771 -2.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 3.8125 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 2.3169 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8387 0.8262 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1448 0.0602 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 -0.7339 -1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3333 -0.1676 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0582 2.2679 0.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8704 0.6886 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9419 -2.7946 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2841 -1.3074 3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 0.7093 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1353 1.4686 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1616 -3.2862 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2855 -2.1323 2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2578 -0.0732 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0337 0.6611 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8763 -0.5400 1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4576 -1.2860 -2.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2124 0.3132 -2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2037 -1.0768 -2.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 13 1 0 0 0 0 2 27 1 0 0 0 0 3 18 1 0 0 0 0 3 40 1 0 0 0 0 4 19 1 0 0 0 0 4 41 1 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 22 2 0 0 0 0 14 32 1 0 0 0 0 15 23 2 0 0 0 0 15 33 1 0 0 0 0 16 24 2 0 0 0 0 16 34 1 0 0 0 0 17 25 2 0 0 0 0 17 35 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > DB11672 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VFLDPWHFBUODDF-FCXRPNKRSA-N/SDF?record_type=3d > COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O > InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ > VFLDPWHFBUODDF-FCXRPNKRSA-N > C21H20O6 > 368.3799 > 368.125988372 > 6 > 47 > -0.013579186579481973 > 38.12302565421615 > 1 > 2 > 0 > 1 > (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione > 3.62 > 4.1245245509999995 > -4.81 > 0 > 0 > 2 > 0 > 9.606301832763988 > 9.08319712281597 > -4.355207917841695 > 93.06 > 103.8106 > 8 > 1 > 5.75e-03 g/l > biotin > 0 $$$$