ST1
  Mrv0541 02241214112D          

 17 17  0  0  0  0            999 V2000
    3.2484    0.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    1.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -0.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -0.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -2.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -0.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -1.3591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -2.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -2.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240   -2.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    0.2909    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3905    1.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240   -0.1216    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8194    0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  2  14   1  16  -1
M  END
> <DATABASE_ID>
DB08570

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08570

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(ACETYLAMINO)-3-HYDROXY-5-NITROBENZOIC ACID

$$$$