979 -OEChem-02092022543D 21 21 0 0 0 0 0 0 0999 V2000 4.4798 0.5309 0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4971 1.3888 0.2128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0013 1.1220 0.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7965 -1.1341 -0.1423 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 -0.5625 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9513 -0.9555 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -0.1404 -1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 -0.6173 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5097 0.2270 -1.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4864 -0.2498 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1695 0.1724 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 0.2377 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3369 -0.0192 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1695 -1.3762 -1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 -1.7248 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6639 -0.0916 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 -0.9427 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0304 0.5546 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 -0.2940 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7917 0.7954 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9728 0.9883 0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 12 2 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 13 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 14 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 12 13 1 0 0 0 0 M END > DB07718 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KKADPXVIOXHVKN-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)C(=O)CC1=CC=C(O)C=C1 > InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13) > KKADPXVIOXHVKN-UHFFFAOYSA-N > C9H8O4 > 180.1574 > 180.042258744 > 4 > 21 > -0.0012150047071897102 > 16.750960680327967 > 1 > 2 > 0 > 1 > 3-(4-hydroxyphenyl)-2-oxopropanoic acid > 1.12 > 1.596648451333333 > -2.08 > 0 > -1 > 1 > -1 > 9.498853100455122 > 2.914967106081365 > -5.958513128269976 > 74.60000000000001 > 44.6925 > 3 > 1 > 1.49e+00 g/l > 4-hydroxyphenylpyruvic acid > 0 $$$$