1006
  Mrv1909 02032022592D          

 18 19  0  0  0  0            999 V2000
    2.9558    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  3  0  0  0  0
  3 18  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02982

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H8N2O/c16-9-11-1-5-13(6-2-11)15(18)14-7-3-12(10-17)4-8-14/h1-8H

> <INCHI_KEY>
UKOXPTLWNQHMJV-UHFFFAOYSA-N

> <FORMULA>
C15H8N2O

> <MOLECULAR_WEIGHT>
232.242

> <EXACT_MASS>
232.063662886

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.56375202448827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-cyanobenzoyl)benzonitrile

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
3.1447912300000005

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4674653911080355

> <JCHEM_POLAR_SURFACE_AREA>
64.65

> <JCHEM_REFRACTIVITY>
68.07670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-cyanobenzoyl)benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02982

> <NAME>
Letrozole ketone analog metabolite

> <UNII>
LDF6VS0MD5

$$$$