49 -OEChem-10051720283D 16 15 0 0 0 0 0 0 0999 V2000 -0.0903 1.6083 0.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 0.5470 0.1808 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4176 -1.4371 -0.4835 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 -0.3575 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3235 0.5553 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -1.0660 1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 0.4346 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3513 -0.2846 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 -1.1018 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 -0.0206 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 1.0792 -1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 1.3155 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6093 -1.6537 0.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 -0.3471 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -1.7450 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2367 0.1190 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 M END > DB04074 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QHKABHOOEWYVLI-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)C(=O)C(O)=O > InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) > QHKABHOOEWYVLI-UHFFFAOYSA-N > C5H8O3 > 116.1152 > 116.047344122 > 3 > 16 > 11.043255629982493 > 1 > 1 > 0 > 0 > 3-methyl-2-oxobutanoic acid > 0.49 > 1.3093960786666665 > -0.59 > 0 > 0 > -1 > 3.3715855069017753 > -9.71868553071473 > 54.37 > 27.191100000000002 > 2 > 1 > 3.02e+01 g/l > α-ketoisovalerate > 0 $$$$