978
  -OEChem-10051719543D

 17 17  0     0  0  0  0  0  0999 V2000
   -2.6893   -1.1938   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    1.0734   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -0.0257   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    0.0353    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.0053   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0183    1.2330    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -1.1828    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.2127   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780   -1.2032    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    0.0564    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926    2.1924    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5336   -2.1384    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    2.1527   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -2.1585    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966   -0.9084   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    0.8424   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6700   -1.1685   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02362

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)

> <INCHI_KEY>
ALYNCZNDIQEVRV-UHFFFAOYSA-N

> <FORMULA>
C7H7NO2

> <MOLECULAR_WEIGHT>
137.136

> <EXACT_MASS>
137.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9944344771946184

> <JCHEM_AVERAGE_POLARIZABILITY>
13.44348919384024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-aminobenzoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.8019027699999998

> <ALOGPS_LOGS>
-1.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.769893805764377

> <JCHEM_PKA_STRONGEST_BASIC>
2.6912772144052126

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
38.0146

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$