3734162
  -OEChem-10051720293D

 17 17  0     0  0  0  0  0  0999 V2000
    2.4119   -0.7657    0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2885    1.4888    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586   -2.2259   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3907   -0.9856   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617    0.2472   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -1.0371    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    1.4287   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    0.1444    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737    1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071   -1.9902    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    2.4053   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -2.2786    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -3.0391   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9538   -2.2785   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    0.1046    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4515    2.2970    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
DB04166

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=CC=C1C(O)=O

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

> <INCHI_KEY>
RWZYAGGXGHYGMB-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>
-0.994510155300916

> <JCHEM_AVERAGE_POLARIZABILITY>
13.288743336988986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminobenzoic acid

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
1.4519027699999998

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.44069433947566

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.892673611619119

> <JCHEM_PKA_STRONGEST_BASIC>
1.9474348350285466

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
38.0146

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$