AHC
  Mrv0541 02231216462D          

 12 12  0  0  0  0            999 V2000
    0.8281    1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    1.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    2.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    1.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281    0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136   -0.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008    0.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -1.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -0.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298   -1.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03210

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C(CCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6,10H2,(H,11,12)

> <INCHI_KEY>
WXOHKMNWMKZMND-UHFFFAOYSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.1891

> <EXACT_MASS>
165.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9689961553397385

> <JCHEM_AVERAGE_POLARIZABILITY>
17.457673310913165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-aminophenyl)propanoic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.4406335345028701

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6144888958547168

> <JCHEM_PKA_STRONGEST_BASIC>
5.499107146362708

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
46.667

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03210

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00463

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Aminohydrocinnamic Acid

$$$$