65124 -OEChem-02232018173D 26 26 0 1 0 0 0 0 0999 V2000 3.5698 1.0506 -0.6795 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 -1.3565 -1.4052 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6497 -1.7122 0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 -2.4451 0.6559 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6817 -1.3552 -0.1263 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1432 0.9871 0.1514 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 -1.3926 0.2386 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8293 0.8857 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 0.5473 -0.1904 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3831 0.9221 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3733 -0.2366 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 2.1145 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 -0.2018 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 2.1493 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2671 0.9912 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 -0.9479 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9438 0.1721 1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0751 1.8679 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 1.0492 -1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0877 -1.1512 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 3.0208 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9134 3.0859 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1489 1.9976 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4222 0.5854 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 1.9582 -0.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 -2.3205 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 16 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 M CHG 2 4 -1 7 1 M END > DB03867 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FBTSQILOGYXGMD-LURJTMIESA-N/SDF?record_type=3d > N[C@@H](CC1=CC(=C(O)C=C1)[N+]([O-])=O)C(O)=O > InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m0/s1 > FBTSQILOGYXGMD-LURJTMIESA-N > C9H10N2O5 > 226.1861 > 226.05897144 > 6 > 26 > -0.6753855590129076 > 20.54973695934251 > 1 > 3 > 0 > 0 > (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid > -2.07 > -1.5498135077256965 > -2.18 > 0 > -1 > 1 > -1 > 6.6886982507778345 > 1.100103939161963 > 9.457188868490633 > 126.69 > 53.41770000000001 > 4 > 1 > 1.49e+00 g/l > 2-methoxy-4-vinyl-phenol > 0 $$$$