244 -OEChem-10051721293D 16 16 0 0 0 0 0 0 0999 V2000 2.7427 0.0002 -0.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5758 -0.0002 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 -0.0001 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 1.2079 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 -1.2082 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4847 1.2081 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4848 -1.2079 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 0.0002 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 0.8799 1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 -0.8828 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4133 2.1555 0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -2.1559 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 2.1486 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0198 -2.1484 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 0.0003 -0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 0.7034 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > DB06770 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WVDDGKGOMKODPV-UHFFFAOYSA-N/SDF?record_type=3d > OCC1=CC=CC=C1 > InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 > WVDDGKGOMKODPV-UHFFFAOYSA-N > C7H8O > 108.1378 > 108.057514878 > 1 > 16 > -9.402571059315575e-09 > 11.89124151494201 > 1 > 1 > 0 > 0 > phenylmethanol > 1.07 > 1.2058960486666668 > -0.61 > 0 > 0 > 1 > 0 > 15.019332111730257 > -2.7903441343291844 > 20.23 > 32.8739 > 1 > 1 > 2.68e+01 g/l > biotin > 1 $$$$