4649
  -OEChem-10051719103D

 18 18  0     0  0  0  0  0  0999 V2000
    0.6705   -2.1801   -0.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5574    1.4370   -0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8355   -0.6088    0.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    0.0822    0.0040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    0.2081    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -1.0154   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1578    0.1243    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239   -1.0573   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1033    1.3895    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    1.3476    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857    0.2729    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -2.0140   -0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818    2.3565    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    2.2748    0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1001    0.9386    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -0.8044   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -2.0052   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    1.4721   -0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00233

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)

> <INCHI_KEY>
WUBBRNOQWQTFEX-UHFFFAOYSA-N

> <FORMULA>
C7H7NO3

> <MOLECULAR_WEIGHT>
153.1354

> <EXACT_MASS>
153.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999684333056039

> <JCHEM_AVERAGE_POLARIZABILITY>
14.294652193680124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-2-hydroxybenzoic acid

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.82507511626819

> <ALOGPS_LOGS>
-1.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.223689649295505

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.675350131493757

> <JCHEM_PKA_STRONGEST_BASIC>
2.1883174763812283

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <JCHEM_REFRACTIVITY>
39.9955

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$