Mrv1909 02132019332D          

 29 30  0  0  0  0            999 V2000
    5.7401    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -0.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807   -0.7150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -1.9525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807   -3.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952   -2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -3.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060   -1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205   -1.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4771    0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    1.3474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3807    0.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 16 21  2  0  0  0  0
  6 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  3  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  3  0  0  0  0
  4 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000152

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H18N6.ClH/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);1H/b4-3+;

> <INCHI_KEY>
KZVVGZKAVZUACK-BJILWQEISA-N

> <FORMULA>
C22H19ClN6

> <MOLECULAR_WEIGHT>
402.879

> <EXACT_MASS>
402.135972345

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.026887303329023244

> <JCHEM_AVERAGE_POLARIZABILITY>
40.78072148873272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <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 hydrochloride

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
5.473225503

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.3341386857268

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.426096450925945

> <JCHEM_PKA_STRONGEST_BASIC>
4.443565181146367

> <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>
DBSALT000152

> <NAME>
Rilpivirine hydrochloride

> <DRUG_DRUGBANK_ID>
DB08864

> <DRUG_NAME>
Rilpivirine

> <CAS_NUMBER>
700361-47-3

> <UNII>
212WAX8KDD

$$$$