1275
  Mrv1909 09261922062D          

 13 15  0  0  0  0            999 V2000
    4.9427    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6717   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    0.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1919    1.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447   -0.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838    2.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728   -0.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471    0.7446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7664    1.9466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
 10  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  3  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02824

> <DATABASE_NAME>
drugbank

> <SMILES>
C1=NN=C2N1N=CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C9H6N4/c1-2-4-8-7(3-1)5-11-13-6-10-12-9(8)13/h1-6H

> <INCHI_KEY>
JVJPJKLSGUJUJK-UHFFFAOYSA-N

> <FORMULA>
C9H6N4

> <MOLECULAR_WEIGHT>
170.175

> <EXACT_MASS>
170.059246209

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.63028415769872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[1,2,4]triazolo[3,4-a]phthalazine

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.6819977173333333

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.6704132614294461

> <JCHEM_POLAR_SURFACE_AREA>
43.08

> <JCHEM_REFRACTIVITY>
60.44

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02824

> <NAME>
Triazolophthalazine

$$$$