VC3
  Mrv0541 02241214152D          

 14 15  0  0  0  0            999 V2000
   42.8491   33.3269    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   41.1643   36.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.9094   35.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4969   37.2662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.3641   33.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0844   35.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.6695   33.4132    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   42.5135   32.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3943   35.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8294   36.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5436   33.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6997   34.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0587   34.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2148   35.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  2   1   1   7  -1
M  END
> <DATABASE_ID>
DB08695

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-6-10-11-9/h1-6H,(H,10,11)

> <INCHI_KEY>
IPIYADCDDIUVPS-UHFFFAOYSA-N

> <FORMULA>
C9H7N3O2

> <MOLECULAR_WEIGHT>
189.1708

> <EXACT_MASS>
189.053826483

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.737398692018053e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
18.169143512621876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-nitrophenyl)-1H-pyrazole

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.2504896850000002

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.675535011322923

> <JCHEM_PKA_STRONGEST_BASIC>
2.4376847210324217

> <JCHEM_POLAR_SURFACE_AREA>
71.82

> <JCHEM_REFRACTIVITY>
50.830100000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08695

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-nitrophenyl)-1H-pyrazole

$$$$