Mrv0541 06181311422D          
 
 11 11  0  0  0  0            999 V2000
   13.9621  -11.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6783  -11.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2491  -11.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9621  -10.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5362  -11.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2525  -12.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2491  -10.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6715  -10.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5362  -10.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3884  -10.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6702   -9.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01128

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(N)C(=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

> <INCHI_KEY>
WNAJXPYVTFYEST-UHFFFAOYSA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.1626

> <EXACT_MASS>
151.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9944744680860254

> <JCHEM_AVERAGE_POLARIZABILITY>
15.349208294589939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-methylbenzoic acid

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.9653241593333333

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.47811758505344

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8658673703262645

> <JCHEM_PKA_STRONGEST_BASIC>
1.8829864274433965

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
43.0558

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01128

> <NAME>
2-Amino-3-methylbenzoate

> <UNII>
8RGX6SQE9N

$$$$