Mrv1652305221718452D          

 26 27  0  0  0  0            999 V2000
   -3.5024    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6445    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    0.7920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  2  0  0  0  0
 13  1  1  0  0  0  0
 13 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15  3  1  0  0  0  0
 15 11  2  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 21 12  3  0  0  0  0
 22  9  1  0  0  0  0
 22 20  2  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 18  2  0  0  0  0
 24 19  1  4  0  0  0
 25 18  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002396

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1=CC(C)=C(N=C2NC(NC3=CC=C(C=C3)C#N)=NC=C2)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N5.ClH/c1-13-10-14(2)19(15(3)11-13)24-18-8-9-22-20(25-18)23-17-6-4-16(12-21)5-7-17;/h4-11H,1-3H3,(H2,22,23,24,25);1H

> <INCHI_KEY>
RHIYZDNOTUMYCA-UHFFFAOYSA-N

> <FORMULA>
C20H20ClN5

> <MOLECULAR_WEIGHT>
365.87

> <EXACT_MASS>
365.1407234

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.38905682496129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({6-[(2,4,6-trimethylphenyl)imino]-1,6-dihydropyrimidin-2-yl}amino)benzonitrile hydrochloride

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
4.967833949

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.34016232950402

> <JCHEM_PKA_STRONGEST_BASIC>
7.908726587657201

> <JCHEM_POLAR_SURFACE_AREA>
72.57

> <JCHEM_REFRACTIVITY>
104.0723

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4-[(2,4,6-trimethylphenyl)imino]-3H-pyrimidin-2-yl}amino)benzonitrile hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002396

> <NAME>
Dapivirine hydrochloride

> <DRUG_DRUGBANK_ID>
DB08639

> <DRUG_NAME>
Dapivirine

> <CAS_NUMBER>
244768-47-6

> <UNII>
55D48BY90H

$$$$