4462 -OEChem-02102010353D 36 36 0 0 0 0 0 0 0999 V2000 1.9441 -2.2408 -0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4938 0.0531 -0.5376 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 -1.9120 0.5621 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 2.4512 -0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 0.4626 0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0235 0.4543 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 1.5651 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 -0.8919 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 1.4551 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -0.9857 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 0.1081 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9103 0.6564 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 2.9725 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -0.1553 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7486 0.1045 -1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2068 -1.4357 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 -2.7850 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 0.1235 -1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 -0.4336 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2254 1.2691 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7426 1.5787 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 3.3944 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 3.0531 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 3.6031 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8047 0.1405 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4979 1.0586 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6129 -0.6859 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4329 -2.2268 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0912 -1.2979 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 -1.8290 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 -3.7843 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7565 -2.8879 1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 -2.1823 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1807 1.0588 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 -0.7321 -2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 0.0959 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 18 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 M END > DB08689 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SOECUQMRSRVZQQ-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O > InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3 > SOECUQMRSRVZQQ-UHFFFAOYSA-N > C14H18O4 > 250.2903 > 250.120509064 > 4 > 36 > 0.0 > 26.944539108011874 > 1 > 0 > 0 > 1 > 2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione > 2.20 > 2.218699816000001 > -3.02 > 0 > 0 > 1 > 0 > -4.718903579766058 > 52.6 > 72.3818 > 4 > 1 > 2.39e-01 g/l > ubiquinone-1 > 0 $$$$