Mrv1652312081619462D          

 12 10  0  0  0  0            999 V2000
   -1.1432    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    1.8975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    0.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -0.5775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0038    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4650    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001190

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CNCCC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2.2ClH/c1-9-7-5-8-4-2-3-6-10-8;;/h2-4,6,9H,5,7H2,1H3;2*1H

> <INCHI_KEY>
XVDFMHARQUBJRE-UHFFFAOYSA-N

> <FORMULA>
C8H14Cl2N2

> <MOLECULAR_WEIGHT>
209.11

> <EXACT_MASS>
208.0534039

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
15.847788149387796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[2-(pyridin-2-yl)ethyl]amine dihydrochloride

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.6324068453333336

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.769621036671913

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
41.326299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betahistine dihydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001190

> <NAME>
Betahistine hydrochloride

> <DRUG_DRUGBANK_ID>
DB06698

> <DRUG_NAME>
Betahistine

> <CAS_NUMBER>
5579-84-0

> <UNII>
49K58SMZ7U

$$$$