1140 -OEChem-10051722163D 15 15 0 0 0 0 0 0 0999 V2000 -0.9825 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 1.2079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4741 0.0001 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 1.2080 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 0.0000 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 2.1557 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8172 -2.1556 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 -0.8801 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8694 0.8808 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8495 -0.0004 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 2.1484 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 -2.1485 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8933 -0.0001 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > DB11558 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YXFVVABEGXRONW-UHFFFAOYSA-N/SDF?record_type=3d > CC1=CC=CC=C1 > InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 > YXFVVABEGXRONW-UHFFFAOYSA-N > C7H8 > 92.1384 > 92.062600256 > 0 > 15 > 0.0 > 10.974244489174936 > 1 > 0 > 0 > 0 > toluene > 2.56 > 2.486667205333333 > -2.26 > 0 > 0 > 1 > 0 > 0.0 > 31.0992 > 0 > 1 > 5.08e-01 g/l > biotin > 1 $$$$