11579 -OEChem-10051719513D 16 15 0 0 0 0 0 0 0999 V2000 2.1193 1.2947 -0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 0.8702 0.0291 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 -1.2806 -0.0218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 -0.5240 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 0.5350 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 0.0812 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 -0.8948 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 -0.0817 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 -1.1566 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4323 -1.1644 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4816 1.1700 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4757 1.1656 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0117 -1.4933 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 -1.5419 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 -0.3502 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8178 0.4767 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 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 9 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 M END > DB02239 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JOOXCMJARBKPKM-UHFFFAOYSA-N/SDF?record_type=3d > CC(=O)CCC(O)=O > InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) > JOOXCMJARBKPKM-UHFFFAOYSA-N > C5H8O3 > 116.1152 > 116.047344122 > 3 > 16 > -0.9979071449154268 > 11.226704374068705 > 1 > 1 > 0 > 0 > 4-oxopentanoic acid > -0.14 > -0.06885744466666677 > 0.08 > 0 > -1 > 0 > -1 > 19.627366923008264 > 4.321649025460565 > -7.2827110371620964 > 54.37 > 27.0881 > 3 > 1 > 1.39e+02 g/l > tetrahydrofolic acid > 0 $$$$