111509 -OEChem-02282013373D 14 13 0 0 0 0 0 0 0999 V2000 -1.9947 -0.4980 0.5413 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6291 -1.2584 -0.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 1.0024 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5783 0.4765 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8708 -0.0828 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 0.3603 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1015 1.7720 -0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 1.4392 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3114 1.2890 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5796 0.0052 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 -0.4966 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 1.1077 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2746 0.7786 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0026 -0.0712 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 M END > DB04094 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LVSQXDHWDCMMRJ-UHFFFAOYSA-N/SDF?record_type=3d > CC(=O)CCO > InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3 > LVSQXDHWDCMMRJ-UHFFFAOYSA-N > C4H8O2 > 88.1051 > 88.0524295 > 2 > 14 > -1.1533773791805667e-09 > 9.205995149878689 > 1 > 1 > 0 > 0 > 4-hydroxybutan-2-one > -0.85 > -0.4739555013333336 > 0.86 > 0 > 0 > 0 > 0 > 19.600679414332234 > 15.819326059924983 > -2.440350303228783 > 37.3 > 22.5964 > 2 > 1 > 6.32e+02 g/l > 4'-phosphopantetheine > 1 $$$$