Mrv1652302241718312D          

 32 32  0  0  1  0            999 V2000
   -2.9707   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -0.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5418   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -0.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -1.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -1.7151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    0.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    2.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    1.1724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3453    0.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597   -0.1269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7742    0.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4887   -0.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2031    0.2856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9176   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6321    0.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9176   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2031    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4887   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7742    1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597   -0.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -0.1269    0.0000 O   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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  1  0  0  0
 23 29  1  1  0  0  0
 22 30  1  1  0  0  0
 21 31  1  6  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002229

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19ClN2.C6H12O7/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;7-1-2(8)3(9)4(10)5(11)6(12)13/h3-9,11,15H,10,12H2,1-2H3;2-5,7-11H,1H2,(H,12,13)/t;2-,3-,4+,5-/m.1/s1

> <INCHI_KEY>
OCMSTKFGYJZBIY-IFWQJVLJSA-N

> <FORMULA>
C22H31ClN2O7

> <MOLECULAR_WEIGHT>
470.95

> <EXACT_MASS>
470.181979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
30.825953200722033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid; [3-(4-chlorophenyl)-3-(pyridin-2-yl)propyl]dimethylamine

> <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>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorpheniramine gluconate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002229

> <NAME>
Chlorpheniramine gluconate

> <DRUG_DRUGBANK_ID>
DB01114

> <DRUG_NAME>
Chlorpheniramine

> <CAS_NUMBER>
25387-68-2

> <UNII>
79YPK3BAIT

$$$$