Mrv1572004221603002D          

  8  7  0  0  0  0            999 V2000
   -0.0000   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.0000    0.0000 Cl  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>
DBSALT002333

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
MMCPOSDMTGQNKG-UHFFFAOYSA-N

> <FORMULA>
C6H8ClN

> <MOLECULAR_WEIGHT>
129.59

> <EXACT_MASS>
129.034527

> <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 hydrochloride

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002333

> <NAME>
Aniline hydrochloride

> <DRUG_DRUGBANK_ID>
DB06728

> <DRUG_NAME>
Aniline

> <CAS_NUMBER>
142-04-1

> <UNII>
576R1193YL

$$$$