Mrv1572004201618302D          

 20 20  0  0  0  0            999 V2000
   -3.8596   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4271   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8560   -2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7162    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0017    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2873    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596   -0.3473    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001894

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19ClN2.ClH/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;/h3-9,11,15H,10,12H2,1-2H3;1H

> <INCHI_KEY>
NOXNCSQBTYNMHD-UHFFFAOYSA-N

> <FORMULA>
C16H20Cl2N2

> <MOLECULAR_WEIGHT>
311.25

> <EXACT_MASS>
310.1003541

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.825953200722033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine hydrochloride

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.5849509150000003

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.474711663883962

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
80.8503

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorpheniramine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001894

> <NAME>
Chlorpheniramine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01114

> <DRUG_NAME>
Chlorpheniramine

> <CAS_NUMBER>
56343-98-7

> <UNII>
5S6VUP419V

$$$$