10394 -OEChem-02272018513D 22 22 0 0 0 0 0 0 0999 V2000 4.4128 0.0071 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 0.0785 1.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 -0.0845 -1.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1019 -0.0131 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 -0.0077 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 0.0369 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 1.2018 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0316 -1.2125 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 1.2064 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3952 -1.2078 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0825 0.0016 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4647 -0.0066 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3365 0.8333 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 -0.9055 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 -0.8176 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8164 0.9607 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5269 2.1471 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5071 -2.1615 -0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 2.1554 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9163 -2.1495 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7245 0.9278 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2308 0.0620 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 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 15 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 M END > DB03897 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NMHMNPHRMNGLLB-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)CCC1=CC=C(O)C=C1 > InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12) > NMHMNPHRMNGLLB-UHFFFAOYSA-N > C9H10O3 > 166.1739 > 166.062994186 > 3 > 22 > -1.0014747140064097 > 16.971746796751624 > 1 > 2 > 0 > 1 > 3-(4-hydroxyphenyl)propanoic acid > 1.15 > 1.7519974486666663 > -1.79 > 0 > -1 > 1 > -1 > 9.50593673911279 > 4.214213970870649 > -5.958297991799354 > 57.53 > 43.947500000000005 > 3 > 1 > 2.71e+00 g/l > α-L-methyl-fucose > 0 $$$$