689043 -OEChem-10051719443D 21 21 0 0 0 0 0 0 0999 V2000 3.3190 -1.7785 0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0965 0.8849 0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5229 0.9658 0.3589 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0902 -1.1869 -0.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0725 -0.1250 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 -1.1270 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 1.2122 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3879 -0.7918 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 0.5453 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 1.5473 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -0.4746 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3077 0.3952 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7095 -0.0669 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7426 -2.1734 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 2.0284 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 2.5925 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 -1.5038 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 1.4238 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2003 -1.3667 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1772 1.8522 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4698 0.7109 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 20 1 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 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 M END > DB01880 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QAIPRVGONGVQAS-DUXPYHPUSA-N/SDF?record_type=3d > OC(=O)\C=C\C1=CC(O)=C(O)C=C1 > InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ > QAIPRVGONGVQAS-DUXPYHPUSA-N > C9H8O4 > 180.1574 > 180.042258744 > 4 > 21 > -1.0049840896945716 > 17.335364136589572 > 1 > 3 > 0 > 1 > (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid > 1.67 > 1.5289556166666665 > -2.05 > 0 > -1 > 1 > -1 > 9.276437247171406 > 3.4517963199924626 > -6.283746523508148 > 77.76 > 47.021699999999996 > 2 > 1 > 1.61e+00 g/l > tetrahydrofolic acid > 0 $$$$