9207
  -OEChem-09261917393D

 16 17  0     0  0  0  0  0  0999 V2000
    2.4128    0.6795   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4128   -0.6796    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    0.7014    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -1.3962   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278    0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280   -0.6967    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352   -1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    2.4837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -2.4836   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    1.2394    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -1.2393    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209    2.4228   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -2.4229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02816

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$