10657191
  -OEChem-02032017593D

 26 27  0     0  0  0  0  0  0999 V2000
    0.0206   -2.7939   -0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9717    1.7332   -0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9206    1.8993   -0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536   -0.8541    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968   -0.8070    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -1.5533    0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -0.5207   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649   -0.5164    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -1.5092    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    0.1500   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723    1.2807   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0879    0.1546    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -0.8045    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6999    0.4877   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    0.5905   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9529    1.1746   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179    1.3124   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978   -0.7790   -2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    1.1540   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -0.7712    2.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -2.5948    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5524    0.4029   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    2.3680   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520    0.4110    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295   -1.3566    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 17  3  0  0  0  0
  3 18  3  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02982

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$