7114 -OEChem-10051722443D 24 25 0 0 0 0 0 0 0999 V2000 4.4740 1.0973 0.0040 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4732 -1.0979 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 -0.0001 0.0012 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3442 0.0001 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 -0.0003 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 1.2081 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3534 -1.2078 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 -0.0011 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 0.0008 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 0.0004 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7478 1.2084 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 -1.2077 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8822 -0.0011 1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8849 0.0010 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5809 0.0000 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 2.1585 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1752 -2.1583 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9581 -0.0017 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9631 0.0016 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2577 2.1683 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2583 -2.1677 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4242 -0.0017 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 0.0019 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6669 0.0001 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 12 2 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 14 2 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 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M CHG 2 1 -1 3 1 M END > DB12300 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BAJQRLZAPXASRD-UHFFFAOYSA-N/SDF?record_type=3d > O=N(=O)C1=CC=C(C=C1)C1=CC=CC=C1 > InChI=1S/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H > BAJQRLZAPXASRD-UHFFFAOYSA-N > C12H9NO2 > 199.209 > 199.063328534 > 2 > 24 > 20.485309605867887 > 1 > 0 > 0 > 1 > 4-nitro-1,1'-biphenyl > 3.83 > 3.560455367333333 > -4.18 > 0 > 2 > 0 > 45.82 > 58.51890000000001 > 2 > 1 > 1.30e-02 g/l > 4-nitro-1,1'-biphenyl > 0 $$$$