MNP
  Mrv0541 02241213552D          

 13 13  0  0  0  0            999 V2000
    1.7084    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -1.6551    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1494   -2.0676    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2795   -2.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084   -0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  CHG  2   6   1   7  -1
M  END
> <DATABASE_ID>
DB08193

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08193

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-NITROPHENYL)ACETIC ACID

$$$$