3364665
  -OEChem-10051721233D

 25 25  0     0  0  0  0  0  0999 V2000
    0.4341    2.7527   -0.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438    1.2704    0.1911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -3.1756   -0.0295 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0991   -1.9842   -0.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    0.7032    1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508   -0.9958    0.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    0.4839   -0.5429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604   -2.0744   -0.1902 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6692    0.3683   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -0.8840   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    1.5182   -0.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882    0.1636    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.9864    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988    1.4159   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411    0.6400    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260    0.0575    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167    0.7267   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -1.9532    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891    2.3285   -0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.5466   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873   -0.1248   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1741    0.7143    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065    1.6570   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    3.4262   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125    1.1881    0.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <DATABASE_ID>
DB08570

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=C(O)C=C(C=C1[N+]([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15)

> <INCHI_KEY>
JIDRTCHFBHJIDG-UHFFFAOYSA-N

> <FORMULA>
C9H8N2O6

> <MOLECULAR_WEIGHT>
240.1696

> <EXACT_MASS>
240.038235998

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2976369397088594

> <JCHEM_AVERAGE_POLARIZABILITY>
20.89286705546437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-acetamido-3-hydroxy-5-nitrobenzoic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.5049579590000001

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.372738533059518

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.40877167917897

> <JCHEM_PKA_STRONGEST_BASIC>
-4.768788503491485

> <JCHEM_POLAR_SURFACE_AREA>
129.77

> <JCHEM_REFRACTIVITY>
56.4786

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$