Mrv1572004201618322D          

 27 27  0  0  0  0            999 V2000
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   -4.6773   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6773   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9628   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5339   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5339    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1543    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918   -0.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293   -1.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -0.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918   -0.3473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -1.0618    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
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 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
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 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
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 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000987

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
DBAKFASWICGISY-BTJKTKAUSA-N

> <FORMULA>
C20H23ClN2O4

> <MOLECULAR_WEIGHT>
390.86

> <EXACT_MASS>
390.1346349

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
30.825953200722033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic 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>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorpheniramine; maleic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000987

> <NAME>
Chlorpheniramine maleate

> <DRUG_DRUGBANK_ID>
DB01114

> <DRUG_NAME>
Chlorpheniramine

> <CAS_NUMBER>
113-92-8

> <UNII>
V1Q0O9OJ9Z

$$$$