161166 -OEChem-02112023343D 27 27 0 1 0 0 0 0 0999 V2000 -0.5061 -0.8916 -1.4486 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2804 -1.5912 0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -0.3021 1.8123 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5261 1.7305 -0.1141 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4263 -2.2502 -0.2149 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 1.1664 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 0.6370 -0.4417 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1662 0.0812 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 0.1834 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 -0.9579 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 1.4478 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7885 -0.4368 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2821 -0.8297 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0764 1.5759 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8359 0.4372 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9314 1.5697 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 1.9687 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8661 0.2334 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 2.3501 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 2.1050 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4818 1.3792 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 -1.7087 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5091 2.5622 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8589 0.5371 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -3.0633 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4698 -2.3746 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4035 -2.2796 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 12 1 0 0 0 0 2 27 1 0 0 0 0 3 12 2 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > DB02070 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YGPSJZOEDVAXAB-QMMMGPOBSA-N/SDF?record_type=3d > N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O > InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 > YGPSJZOEDVAXAB-QMMMGPOBSA-N > C10H12N2O3 > 208.2139 > 208.08479226 > 5 > 27 > -0.010552901519969602 > 20.588301379965444 > 1 > 3 > 0 > 0 > (2S)-2-amino-4-(2-aminophenyl)-4-oxobutanoic acid > -1.93 > -1.9081918808613114 > -2.10 > 0 > 0 > 1 > 0 > 16.367561190489468 > 1.1930897497171857 > 8.964498944800997 > 106.41 > 55.05020000000002 > 4 > 1 > 1.67e+00 g/l > α-D-glucose 6-phosphate > 0 $$$$