7419
  -OEChem-10051719473D

 17 17  0     0  0  0  0  0  0999 V2000
    2.8376   -0.7301    0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    1.5022   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7596    1.5166    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -0.0574   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7475    0.5340    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.9146   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -1.4098   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889   -0.8184    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884   -1.7903   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945    0.3386   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    1.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9998   -2.1993   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1310   -1.1277    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549   -2.8433   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131    2.4974    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326    1.2408    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786   -0.4526    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  6  1  0  0  0  0
  5  8  2  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  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02054

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
XFDUHJPVQKIXHO-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>
-0.9940234748355394

> <JCHEM_AVERAGE_POLARIZABILITY>
13.405718816946653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminobenzoic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.6308152429896937

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.810833625289855

> <JCHEM_PKA_STRONGEST_BASIC>
3.2715362421122087

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
38.0146

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$