Mrv1909 11111921402D          

 18 19  0  0  0  0            999 V2000
   -1.6305   -2.7756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -1.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015    0.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    3.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    3.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    1.9918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392    1.9918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   -0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2015   -1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128   -1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    1.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1802    2.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    2.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305   -1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08668

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC(NN=C2C(=N)N=NC2=N)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N6O2/c11-8-7(9(12)16-15-8)14-13-6-3-1-2-5(4-6)10(17)18/h1-4,11-13H,(H,17,18)

> <INCHI_KEY>
MBYHOWWAJOLPNG-UHFFFAOYSA-N

> <FORMULA>
C10H8N6O2

> <MOLECULAR_WEIGHT>
244.214

> <EXACT_MASS>
244.070873522

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.66585442218538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(3,5-diimino-4,5-dihydro-3H-pyrazol-4-ylidene)hydrazin-1-yl]benzoic acid

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.9298850842581831

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.226372184182015

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.840026309764461

> <JCHEM_PKA_STRONGEST_BASIC>
3.3632404689061515

> <JCHEM_POLAR_SURFACE_AREA>
134.10999999999999

> <JCHEM_REFRACTIVITY>
84.56689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08668

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(5-Amino-3-imino-3H-pyrazol-4-ylazo)-benzoic acid

$$$$