5326637 -OEChem-10051719503D 27 29 0 0 0 0 0 0 0999 V2000 0.1866 -1.3168 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9784 3.4808 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4228 2.4451 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8306 1.4238 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 -1.9134 0.0012 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1019 -2.7261 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 -1.7579 0.0003 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5126 1.1035 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 -0.2057 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7887 0.1190 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 -1.1328 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 1.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 -0.4358 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 2.1849 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 0.2259 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9589 -2.2878 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 0.6408 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7724 1.9484 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9606 -0.9315 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3506 -2.1861 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 -3.2700 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3367 0.5032 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 2.7736 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0453 -0.8645 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -3.0854 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 4.0716 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 2.1546 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 26 1 0 0 0 0 3 12 2 0 0 0 0 4 15 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 6 7 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 M CHG 2 5 -1 7 1 M END > DB02170 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZOHCDJRFYXKEQW-UHFFFAOYSA-N/SDF?record_type=3d > OC1=CC=C(C2=C1C(=O)C1=C(O)C=CC=C1O2)[N+]([O-])=O > InChI=1S/C13H7NO6/c15-7-2-1-3-9-10(7)12(17)11-8(16)5-4-6(14(18)19)13(11)20-9/h1-5,15-16H > ZOHCDJRFYXKEQW-UHFFFAOYSA-N > C13H7NO6 > 273.1978 > 273.027336961 > 5 > 27 > -1.0631121237674344 > 24.47458444412968 > 1 > 2 > 0 > 1 > 1,8-dihydroxy-4-nitro-9H-xanthen-9-one > 2.53 > 3.5924937663333334 > -2.92 > 0 > -1 > 3 > -1 > 7.671532220585662 > 6.1237559463555 > -3.8654955287615054 > 109.9 > 67.0986 > 1 > 1 > 3.25e-01 g/l > biotin > 0 $$$$