97337
  -OEChem-09261918063D

 19 21  0     0  0  0  0  0  0999 V2000
    1.6642    0.6224   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    1.8958   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -1.5742    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303   -1.0903    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571    0.8437    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266   -0.5380   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3626   -1.5535   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1173    1.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334    1.0489    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7458   -1.3555   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    0.2230   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   -0.0614    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673   -2.5654   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583    2.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    2.0493    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -2.2126   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8029    0.9087   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3555    0.0786    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4 12  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  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02824

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JVJPJKLSGUJUJK-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$