9796068 -OEChem-10061700343D 18 18 0 0 0 0 0 0 0999 V2000 -3.1443 -1.9368 0.0037 I 0 0 0 0 0 0 0 0 0 0 0 0 3.0071 1.5739 0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7571 2.4224 -0.0028 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2208 0.7863 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0387 1.2016 -0.0009 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8037 -0.5763 -0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 -0.1520 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 0.2523 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3303 0.7378 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 -1.5271 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2107 -1.1230 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1362 -2.0126 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 0.3537 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5335 1.8061 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9555 -2.2746 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2928 -3.0886 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6998 -1.5826 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7647 -0.2487 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 4 5 2 0 0 0 0 5 8 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 M CHG 2 3 -1 5 1 M END > DB13877 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MDOJTZQKHMAPBK-UHFFFAOYSA-N/SDF?record_type=3d > NC(=O)C1=CC(=C(I)C=C1)[N+]([O-])=O > InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11) > MDOJTZQKHMAPBK-UHFFFAOYSA-N > C7H5IN2O3 > 292.032 > 291.93449 > 3 > 18 > 20.243061864023794 > 1 > 1 > 0 > 0 > 4-iodo-3-nitrobenzamide > 1.38 > 1.6928147780000002 > -3.35 > 0 > 1 > 0 > 12.998284356804234 > -0.6830931970570749 > 86.23 > 54.81940000000001 > 2 > 1 > 1.29e-01 g/l > iniparib > 0 $$$$