Mrv0541 02241213002D          

  7  7  0  0  0  0            999 V2000
   -0.1105    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    0.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06728

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=CC=C1

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

> <INCHI_KEY>
InChIKey=PAYRUJLWNCNPSJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.285464630321952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
93.057849229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aniline

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.1443198620000001

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MASS>
93.1265

> <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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06728

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aniline

> <SYNONYMS>
aminobenzene; Aminophen; Anilin; Benzeneamine; Huile d'aniline; Kyanol

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