Mrv1652302241718332D          

 11 10  0  0  0  0            999 V2000
    0.4125    0.7145    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
    0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   -1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127    1.4143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002334

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)=O.NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N.C2H4O2/c7-6-4-2-1-3-5-6;1-2(3)4/h1-5H,7H2;1H3,(H,3,4)

> <INCHI_KEY>
FHSWXOCOMAVQKE-UHFFFAOYSA-N

> <FORMULA>
C8H11NO2

> <MOLECULAR_WEIGHT>
153.181

> <EXACT_MASS>
153.078978598

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
10.285464630322021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetic acid; aniline

> <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>
acetic acid; aniline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002334

> <NAME>
Aniline acetate

> <DRUG_DRUGBANK_ID>
DB06728

> <DRUG_NAME>
Aniline

> <CAS_NUMBER>
542-14-3

> <UNII>
9K3OS48D34

$$$$