637568 -OEChem-10051722003D 18 17 0 0 0 0 0 0 0999 V2000 2.8136 0.7360 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 -0.7359 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 -1.4584 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 1.4582 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5477 0.3837 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 -0.3844 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 -0.2554 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8821 0.2552 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1767 0.2992 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1768 -0.2982 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 1.4673 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 -1.4680 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 -0.2859 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3849 -0.2870 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8177 1.1849 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3878 0.2868 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3849 0.2882 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8182 -1.1835 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > DB08908 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LDCRTTXIJACKKU-ONEGZZNKSA-N/SDF?record_type=3d > [H]\C(=C(\[H])C(=O)OC)C(=O)OC > InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+ > LDCRTTXIJACKKU-ONEGZZNKSA-N > C6H8O4 > 144.1253 > 144.042258744 > 2 > 18 > 0.0 > 13.762322564836051 > 1 > 0 > 0 > 0 > 1,4-dimethyl (2E)-but-2-enedioate > 0.45 > 0.7175404473333331 > -1.05 > 0 > 0 > 0 > 0 > -6.5267283323427785 > 52.60000000000001 > 34.1452 > 4 > 1 > 1.29e+01 g/l > biotin > 0 $$$$