7410 -OEChem-10051720383D 17 17 0 0 0 0 0 0 0999 V2000 2.3824 -1.1634 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 -0.0440 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3633 1.1908 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4592 -1.2233 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 -0.1016 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7571 1.2462 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 -1.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 0.0668 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 1.1963 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 2.1344 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 -2.1961 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2631 2.2073 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4332 -2.0860 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 0.1100 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 1.7744 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5985 0.9650 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 1.7735 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 7 2 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > DB04619 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KWOLFJPFCHCOCG-UHFFFAOYSA-N/SDF?record_type=3d > CC(=O)C1=CC=CC=C1 > InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 > KWOLFJPFCHCOCG-UHFFFAOYSA-N > C8H8O > 120.1485 > 120.057514878 > 1 > 17 > -7.944653495439739e-10 > 13.05282053698111 > 1 > 0 > 0 > 0 > 1-phenylethan-1-one > 1.65 > 1.5308933346666667 > -1.95 > 0 > 0 > 1 > 0 > 16.099925039370238 > -7.388519102507813 > 17.07 > 36.460800000000006 > 1 > 1 > 1.36e+00 g/l > tetrahydrofolic acid > 1 $$$$