1275
  Mrv1909 09261921572D          

 15 16  0  0  0  0            999 V2000
    4.1505    1.2909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.0536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650   -0.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    1.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4362   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988    0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6988   -1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    0.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1505   -1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    2.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504    2.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5794    2.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02820

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NNC1=NN=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N4O/c1-7(15)12-14-10-9-5-3-2-4-8(9)6-11-13-10/h2-6H,1H3,(H,12,15)(H,13,14)

> <INCHI_KEY>
YQUVBMKWVZWZED-UHFFFAOYSA-N

> <FORMULA>
C10H10N4O

> <MOLECULAR_WEIGHT>
202.217

> <EXACT_MASS>
202.085460958

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.427906031672045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(phthalazin-1-yl)acetohydrazide

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.4584066579999997

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.789473148260218

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.55363396500215

> <JCHEM_PKA_STRONGEST_BASIC>
3.6134093311798443

> <JCHEM_POLAR_SURFACE_AREA>
66.91

> <JCHEM_REFRACTIVITY>
58.6166

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02820

> <NAME>
Unnamed hydralazine metabolite

> <UNII>
4HU62U55WN

$$$$