C16
  Mrv0541 02241213282D          

 20 22  0  0  0  0            999 V2000
   -4.0548    0.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923    0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    0.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    0.2724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551    0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002    1.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5551   -0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   -1.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  3  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 10  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07511

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C2C(=O)N(C(=O)C2=CC=C1)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3

> <INCHI_KEY>
MVYDBJXCIFMINH-UHFFFAOYSA-N

> <FORMULA>
C16H10N2O2

> <MOLECULAR_WEIGHT>
262.2628

> <EXACT_MASS>
262.074227574

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.450098424516955e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
27.33726086567186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzonitrile

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.9445751303333334

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.838698209404212

> <JCHEM_POLAR_SURFACE_AREA>
61.17

> <JCHEM_REFRACTIVITY>
74.7519

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07511

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-methyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile

$$$$