9223 -OEChem-02282013493D 15 16 0 0 0 0 0 0 0999 V2000 -1.5396 -1.1283 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2759 0.7444 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2648 -0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9536 1.4259 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6454 1.1193 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 -1.4189 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 0.6762 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1067 -0.7206 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 -0.0514 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 2.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 2.1195 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8632 -2.5019 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0954 1.1910 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 -1.2757 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4246 -0.2759 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 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 6 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 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 M END > DB04179 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IANQTJSKSUMEQM-UHFFFAOYSA-N/SDF?record_type=3d > O1C=CC2=CC=CC=C12 > InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H > IANQTJSKSUMEQM-UHFFFAOYSA-N > C8H6O > 118.1326 > 118.041864814 > 0 > 15 > 1.2141549568629446e-10 > 12.33147517144278 > 1 > 0 > 0 > 0 > 1-benzofuran > 2.75 > 2.1323692166666666 > -2.16 > 0 > 0 > 2 > 0 > -2.9157258827171466 > 13.14 > 34.8991 > 0 > 1 > 8.15e-01 g/l > 4'-phosphopantetheine > 1 $$$$