Mrv1572004061616392D          

  8  7  0  0  0  0            999 V2000
   -1.0017   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162   -0.1767    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001862

> <DATABASE_NAME>
drugbank

> <SMILES>
Br.NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N.BrH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H

> <INCHI_KEY>
KBPWECBBZZNAIE-UHFFFAOYSA-N

> <FORMULA>
C6H8BrN

> <MOLECULAR_WEIGHT>
174.041

> <EXACT_MASS>
172.984012

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.285464630321973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aniline hydrobromide

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.1443198620000001

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.641818038580084

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
30.7584

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aniline hydrobromide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001862

> <NAME>
Aniline hydrobromide

> <DRUG_DRUGBANK_ID>
DB06728

> <DRUG_NAME>
Aniline

> <CAS_NUMBER>
542-11-0

> <UNII>
01XK3D1SXO

$$$$