938 -OEChem-10051719193D 14 14 0 0 0 0 0 0 0999 V2000 -2.2827 -1.2029 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4704 1.0624 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 -1.2165 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3036 0.0481 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 1.2369 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 -1.1414 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 1.2006 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4237 -0.0404 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 0.0531 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 2.1999 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0752 -2.1137 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3902 2.1147 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 -0.1232 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2636 -1.1870 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 M END > DB00627 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PVNIIMVLHYAWGP-UHFFFAOYSA-N/SDF?record_type=3d > OC(=O)C1=CN=CC=C1 > InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) > PVNIIMVLHYAWGP-UHFFFAOYSA-N > C6H5NO2 > 123.1094 > 123.032028409 > 3 > 14 > -0.9832969166527561 > 11.303434426527051 > 1 > 1 > 0 > 0 > pyridine-3-carboxylic acid > 0.29 > -0.16644564754087304 > -0.17 > 0 > -1 > 1 > -1 > 2.785610419861248 > 4.193250855836253 > 50.19 > 31.157299999999996 > 1 > 1 > 8.31e+01 g/l > biotin > 0 $$$$