15876
  -OEChem-10051721163D

 20 20  0     0  0  0  0  0  0999 V2000
   -4.1690   -0.9845    0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6432   -0.4325   -1.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -0.4564   -0.3888 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4679   -2.1025    0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -0.8918   -0.0430 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7631    0.4415    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111   -0.0511    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079   -0.4479    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    1.7918    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    0.0131    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    2.2528   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    1.3635   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -0.4961   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    0.7382    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052   -0.8977    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1363   -1.4967    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008    2.4945    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    3.3042   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243    1.7583   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241   -1.2718   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
DB08193

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CC1=CC(=CC=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11)

> <INCHI_KEY>
WUKHOVCMWXMOOA-UHFFFAOYSA-N

> <FORMULA>
C8H7NO4

> <MOLECULAR_WEIGHT>
181.1455

> <EXACT_MASS>
181.037507717

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998256423958578

> <JCHEM_AVERAGE_POLARIZABILITY>
16.260897150295996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-nitrophenyl)acetic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.5509782946666664

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2415166218688913

> <JCHEM_POLAR_SURFACE_AREA>
80.44

> <JCHEM_REFRACTIVITY>
43.6861

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$