447805 -OEChem-10051719413D 21 20 0 1 0 0 0 0 0999 V2000 -1.5015 1.1272 1.3444 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 2.1743 -1.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5201 -0.9708 -1.3957 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5096 1.7289 0.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 -1.2309 1.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 -0.9847 0.8035 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3563 -1.4866 -1.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0259 0.2394 -0.3743 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4617 0.6491 0.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5529 -0.9422 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 1.4464 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 -0.5016 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 -1.2486 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 -0.0457 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 1.4675 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 -0.7369 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 -1.8548 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 0.4018 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 2.9519 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1439 -1.7242 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 -1.4300 0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 12 1 0 0 0 0 3 20 1 0 0 0 0 4 11 2 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 M END > DB01727 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ODBLHEXUDAPZAU-OKKQSCSOSA-N/SDF?record_type=3d > O[C@@H]([C@H](CC(O)=O)C(O)=O)C(O)=O > InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4-/m0/s1 > ODBLHEXUDAPZAU-OKKQSCSOSA-N > C6H8O7 > 192.1235 > 192.02700261 > 7 > 21 > -2.9823459613951004 > 15.579860945638387 > 1 > 4 > 0 > 0 > (1S,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid > -0.35 > -1.4463282496666667 > -0.56 > 0 > -3 > 0 > -3 > 4.676758742531206 > 3.068323851495592 > -4.021353286822633 > 132.13000000000002 > 35.716100000000004 > 5 > 1 > 5.25e+01 g/l > biotin > 0 $$$$