F18
  Mrv0541 02241213372D          

 16 17  0  0  0  0            999 V2000
   -0.4563    2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    3.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -0.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -0.4554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102   -1.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -2.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543   -2.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -1.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07731

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C(\N=N\C2=CC=C(O)C=C2)C(N)=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12+

> <INCHI_KEY>
InChIKey=AYZRKFOEZQBUEA-OUKQBFOZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.66843757083354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
218.091608972

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.4056547903333332

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MASS>
218.2153

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.78281112675089

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.399004219641936

> <JCHEM_PKA_STRONGEST_BASIC>
4.088022887545364

> <JCHEM_POLAR_SURFACE_AREA>
125.66999999999999

> <JCHEM_REFRACTIVITY>
65.0129

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07731

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL

$$$$