Mrv1572004221606332D          

 21 21  0  0  1  0            999 V2000
   -2.9651    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506    1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218    1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362    1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    0.0206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1072   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507    1.6706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -1.2169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506    0.4331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7543    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    0.8456    0.0000 H   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
 11  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  2  0  0  0  0
 15 16  1  6  0  0  0
 17 14  1  0  0  0  0
 18 11  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 12  1  0  0  0  0
 15 21  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM020246

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@](CCN(C)C)(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/t15-;/m0./s1

> <INCHI_KEY>
NOXNCSQBTYNMHD-RSAXXLAASA-N

> <FORMULA>
C16H20Cl2N2

> <MOLECULAR_WEIGHT>
311.25

> <EXACT_MASS>
310.1003541

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.74729557242597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3S)-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

> <NAME>
Dexchlorpheniramine hydrochloride

> <CAS>
56343-98-7

$$$$