T27
  Mrv0541 02241214112D          

 28 30  0  0  0  0            999 V2000
   -0.9134   -0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -0.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3423   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -2.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -1.5669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -1.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156   -0.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301    0.9081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024    2.9706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    2.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    0.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4857    1.7331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  3  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
> <DATABASE_ID>
DB08592

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(\C=C\C#N)=CC(C)=C1NC1=CC=NC(NC2=CC=C(C=C2)C#N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+

> <INCHI_KEY>
InChIKey=YIBOMRUWOWDFLG-ONEGZZNKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.7822955093102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
366.159294606

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H18N6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-({4-[(1E)-2-cyanoeth-1-en-1-yl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
5.473225503

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
366.4185

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.334184948426305

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.926050194201839

> <JCHEM_PKA_STRONGEST_BASIC>
5.157807076065362

> <JCHEM_POLAR_SURFACE_AREA>
97.41999999999999

> <JCHEM_REFRACTIVITY>
111.7394

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rilpivirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08592

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile

$$$$