107 -OEChem-10051719473D 21 21 0 0 0 0 0 0 0999 V2000 3.9228 0.0762 -1.1419 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 -0.0845 1.0716 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 -0.0124 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7683 -0.0068 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6184 0.0362 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4509 1.2031 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 -1.2114 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8036 1.2087 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7915 -1.2058 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0682 -0.0076 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 0.0042 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 0.8344 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 -0.9044 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 -0.8187 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 0.9596 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9394 2.1484 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 -2.1606 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 2.1507 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3135 -2.1435 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5271 0.0085 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8601 0.0594 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 17 1 0 0 0 0 8 11 2 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 11 20 1 0 0 0 0 M END > DB02024 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XMIIGOLPHOKFCH-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)CCC1=CC=CC=C1 > InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11) > XMIIGOLPHOKFCH-UHFFFAOYSA-N > C9H10O2 > 150.1745 > 150.068079564 > 2 > 21 > 15.943854511513758 > 1 > 1 > 0 > 0 > 3-phenylpropanoic acid > 1.84 > 2.0555627703333332 > -1.95 > 0 > 1 > -1 > 4.728925328917475 > 37.3 > 41.9666 > 3 > 1 > 1.70e+00 g/l > 3-phenylpropionic acid > 1 $$$$