75451
  -OEChem-10051720113D

 23 23  0     0  0  0  0  0  0999 V2000
   -4.2865    0.0811    1.2309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788   -0.0866   -0.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    0.0081    0.4798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1067   -0.0147   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3513   -0.0088   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050    0.0379    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381    1.2011   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0278   -1.2131   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015    1.2066   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913   -1.2076    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    0.0023    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682   -0.0063    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    0.8303   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462   -0.9084   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932   -0.8150    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    0.9629    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218    2.1461   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5033   -2.1622   -0.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256    2.1560    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -2.1526    0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -0.8646    0.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553    0.8850    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    0.0640    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03210

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WXOHKMNWMKZMND-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$