1275
  Mrv1909 09261921392D          

 10 11  0  0  0  0            999 V2000
    1.8736   -0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -1.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914   -1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5914    0.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    0.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994   -0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994    0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714   -0.7405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6714    0.0515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02816

> <DATABASE_NAME>
drugbank

> <SMILES>
C1=CC=C2C=NN=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H

> <INCHI_KEY>
LFSXCDWNBUNEEM-UHFFFAOYSA-N

> <FORMULA>
C8H6N2

> <MOLECULAR_WEIGHT>
130.15

> <EXACT_MASS>
130.053098201

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
13.112375120690952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phthalazine

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.7652801939999999

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.8870848371328672

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
40.2146

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.76e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02816

> <NAME>
Phthalazine

> <UNII>
91Y28DM24N

$$$$