I06
  Mrv0541 02231216552D          

 20 22  0  0  0  0            999 V2000
   -3.1962    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4817    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962    0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528   -1.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383    0.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383    0.9027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0528    2.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051   -1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03421

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NN(CCC2=CC=CC=C2)C(=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O2/c19-15-13-8-4-5-9-14(13)16(20)18(17-15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,19)

> <INCHI_KEY>
JSSVIGGKHIJEHO-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O2

> <MOLECULAR_WEIGHT>
266.2946

> <EXACT_MASS>
266.105527702

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.020326400643640413

> <JCHEM_AVERAGE_POLARIZABILITY>
28.218756932725988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-phenylethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.3521757519999995

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.683020923224912

> <JCHEM_PKA_STRONGEST_BASIC>
-4.512615026777062

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
76.87910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03421

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01806

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Phenethyl-2,3-Dihydro-Phthalazine-1,4-Dione

$$$$