Mrv1652308141720042D          

 13 13  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.0625    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
M  CHG  2  10   1  13  -1
M  END
> <DATABASE_ID>
DB13877

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=CC(=C(I)C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)

> <INCHI_KEY>
MDOJTZQKHMAPBK-UHFFFAOYSA-N

> <FORMULA>
C7H5IN2O3

> <MOLECULAR_WEIGHT>
292.032

> <EXACT_MASS>
291.93449

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
20.243061864023794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-iodo-3-nitrobenzamide

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.6928147780000002

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.998284356804234

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6830931970570749

> <JCHEM_POLAR_SURFACE_AREA>
86.23

> <JCHEM_REFRACTIVITY>
54.81940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iniparib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13877

> <SECONDARY_ACCESSION_NUMBERS>
DB05975

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Iniparib

> <SYNONYMS>
4-iodo-3-nitrobenzamide; Iniparib

$$$$