7456 -OEChem-07041815383D 19 19 0 0 0 0 0 0 0999 V2000 -2.4002 -0.8394 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 -0.3105 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3204 1.4612 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3041 0.1886 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 1.3039 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2429 -1.0946 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 1.1361 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 -1.2625 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4654 -0.1470 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 0.3633 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8313 -0.7992 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1278 2.3123 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 -1.9917 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 2.0131 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 -2.2643 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2008 -1.8280 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1933 -0.2939 -0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -0.2941 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2399 0.5652 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 M END > DB14212 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LXCFILQKKLGQFO-UHFFFAOYSA-N/SDF?record_type=3d > COC(=O)C1=CC=C(O)C=C1 > InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 > LXCFILQKKLGQFO-UHFFFAOYSA-N > C8H8O3 > 152.1473 > 152.047344122 > 2 > 19 > 15.146895116351764 > 1 > 1 > 0 > 0 > methyl 4-hydroxybenzoate > 2.17 > 1.6731574583333335 > -1.62 > 0 > 1 > 0 > 8.50311531147631 > -6.0642205225851145 > 46.53 > 40.0642 > 2 > 1 > 3.69e+00 g/l > paraben > 0 $$$$