ZZA
  Mrv0541 02241214192D          

 14 15  0  0  0  0            999 V2000
    3.7313   10.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   10.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   10.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    9.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    9.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    8.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    8.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494    9.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195    7.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    6.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    6.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    6.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140    7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    7.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08790

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CN(N=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)

> <INCHI_KEY>
ZROILLPDIUNLSE-UHFFFAOYSA-N

> <FORMULA>
C10H8N2O2

> <MOLECULAR_WEIGHT>
188.1827

> <EXACT_MASS>
188.05857751

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997412711220891

> <JCHEM_AVERAGE_POLARIZABILITY>
18.831440817022493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenyl-1H-pyrazole-4-carboxylic acid

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.7166472303333333

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4151741542422447

> <JCHEM_PKA_STRONGEST_BASIC>
0.40699263006874864

> <JCHEM_POLAR_SURFACE_AREA>
55.12

> <JCHEM_REFRACTIVITY>
51.67590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08790

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID

$$$$