547 -OEChem-04301912353D 20 20 0 0 0 0 0 0 0999 V2000 -2.4506 1.9579 0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5414 -0.5545 0.4931 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1253 0.1728 -0.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 0.1719 1.4372 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4599 -0.1795 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8979 -0.0496 -0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 0.9597 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 -1.4402 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 0.8381 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 -1.5618 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 -0.4226 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8202 0.1077 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0368 0.8187 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2158 -0.9351 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 1.9454 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5232 -2.3352 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 -2.5499 0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3516 1.6880 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 -1.4977 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7218 0.2751 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 12 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 13 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 M END > DB01702 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CFFZDZCDUFSOFZ-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)CC1=CC(O)=C(O)C=C1 > InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) > CFFZDZCDUFSOFZ-UHFFFAOYSA-N > C8H8O4 > 168.1467 > 168.042258744 > 4 > 20 > 15.708406862574998 > 1 > 3 > 0 > 1 > 2-(3,4-dihydroxyphenyl)acetic acid > 0.93 > 1.0038634619999998 > -1.37 > 0 > 1 > -1 > 9.293556894434504 > 3.6084358670447667 > -6.289422625216583 > 77.76 > 41.3274 > 2 > 1 > 7.23e+00 g/l > methoxytyramine > 0 $$$$