12587 -OEChem-02282013153D 20 19 0 0 0 0 0 0 0999 V2000 2.6928 -1.0924 -0.1643 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 1.1165 0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0065 0.4043 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 0.7816 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 -0.4219 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3494 -0.6025 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 -0.1653 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8737 -0.0204 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5839 1.3206 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3192 1.5061 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 1.2991 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2506 -1.1495 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 -0.9057 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9241 -1.5923 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 -0.2543 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4356 -0.7262 1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1219 0.5175 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4895 -0.3037 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9437 -1.1390 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 -0.8387 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 M END > DB03993 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FGKJLKRYENPLQH-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)CCC(O)=O > InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8) > FGKJLKRYENPLQH-UHFFFAOYSA-N > C6H12O2 > 116.1583 > 116.083729628 > 2 > 20 > -0.9878445734169554 > 13.062697113252494 > 1 > 1 > 0 > 0 > 4-methylpentanoic acid > 1.72 > 1.6533465589999996 > -0.96 > 0 > -1 > 0 > -1 > 5.090081586138642 > 37.3 > 31.0212 > 3 > 1 > 1.29e+01 g/l > 4'-phosphopantetheine > 1 $$$$