Mrv1572004221606222D          

 21 21  0  0  0  0            999 V2000
    3.2508    0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649    0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1794   -0.6806    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -0.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    0.9694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3930    0.5569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 12 11  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16  5  2  0  0  0  0
 17 15  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000909

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)CCN(CC1=CC=C(Cl)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20ClN3.ClH/c1-19(2)11-12-20(16-5-3-4-10-18-16)13-14-6-8-15(17)9-7-14;/h3-10H,11-13H2,1-2H3;1H

> <INCHI_KEY>
VEYWWAGBHABATA-UHFFFAOYSA-N

> <FORMULA>
C16H21Cl2N3

> <MOLECULAR_WEIGHT>
326.27

> <EXACT_MASS>
325.1112531

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
32.49965094874021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]pyridin-2-amine hydrochloride

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.8052370936666664

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.763974494958228

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
86.07970000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloropyramine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000909

> <NAME>
Chloropyramine hydrochloride

> <DRUG_DRUGBANK_ID>
DB08800

> <DRUG_NAME>
Chloropyramine

> <CAS_NUMBER>
6170-42-9

> <UNII>
FWA92Z14NN

$$$$