444718 -OEChem-02132012393D 22 22 0 1 0 0 0 0 0999 V2000 1.5103 -1.6085 -0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9974 1.5725 0.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 -0.5232 0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5547 0.0976 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4961 -0.2043 -0.3746 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8822 0.0852 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 1.2590 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6145 -1.1000 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 0.2234 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8376 1.2476 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9583 -1.1116 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5698 0.0623 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 1.0751 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7158 -0.6321 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 0.2851 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 2.1885 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 -2.0216 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3136 2.1614 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5285 -2.0345 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6161 0.0532 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0222 -1.7709 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9149 1.8688 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 22 1 0 0 0 0 3 9 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 9 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 M END > DB02494 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VOXXWSYKYCBWHO-QMMMGPOBSA-N/SDF?record_type=3d > O[C@@H](CC1=CC=CC=C1)C(O)=O > InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m0/s1 > VOXXWSYKYCBWHO-QMMMGPOBSA-N > C9H10O3 > 166.1739 > 166.062994186 > 3 > 22 > 5.012465553101281e-05 > 16.69614539230921 > 1 > 2 > 0 > 1 > (2S)-2-hydroxy-3-phenylpropanoic acid > 0.84 > 1.1844968496666666 > -1.23 > 0 > -1 > 1 > -1 > 14.19195842902614 > 4.020980916532307 > -3.8373742935175534 > 57.53 > 43.45880000000001 > 3 > 1 > 9.80e+00 g/l > L-3-phenyllactic acid > 0 $$$$