785 -OEChem-10051722103D 14 14 0 0 0 0 0 0 0999 V2000 2.7558 0.0000 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7561 -0.0001 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3948 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6976 -1.2080 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6974 1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 1.2079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 -2.1522 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2288 -2.1559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 2.1559 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 2.1521 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 0.9202 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 -0.9203 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > DB09526 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QIGBRXMKCJKVMJ-UHFFFAOYSA-N/SDF?record_type=3d > OC1=CC=C(O)C=C1 > InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H > QIGBRXMKCJKVMJ-UHFFFAOYSA-N > C6H6O2 > 110.1106 > 110.036779436 > 2 > 14 > -0.002158795313916887 > 10.751706760439284 > 1 > 2 > 0 > 0 > benzene-1,4-diol > 0.71 > 1.3661151726666665 > -0.06 > 0 > 0 > 1 > 0 > 11.553013032476033 > 9.676283592749463 > -5.887165947200476 > 40.46 > 30.0198 > 0 > 1 > 9.55e+01 g/l > biotin > 0 $$$$