1275
  Mrv1909 09261921322D          

 16 18  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
    5.5794    1.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5794    0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939    0.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939    1.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14  2  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02814

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NN=C2N(N=CC3=CC=CC=C23)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8N4O/c1-7-11(16)15-10(14-13-7)9-5-3-2-4-8(9)6-12-15/h2-6H,1H3

> <INCHI_KEY>
RYLKWNGAFNMGHT-UHFFFAOYSA-N

> <FORMULA>
C11H8N4O

> <MOLECULAR_WEIGHT>
212.212

> <EXACT_MASS>
212.069810894

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.011557511515626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.104312220333333

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.071478956460394

> <JCHEM_POLAR_SURFACE_AREA>
57.39

> <JCHEM_REFRACTIVITY>
59.6036

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02814

> <NAME>
Hydralazine pyruvate hydrazone tricyclic dehydration product

$$$$