Mrv1652312081619112D          

 27 27  0  0  0  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 Br  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
    6.5754    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5129    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7504   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8129   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5754   -0.7145    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  2  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>
DBSALT000940

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H19BrN2.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>
SRGKFVAASLQVBO-BTJKTKAUSA-N

> <FORMULA>
C20H23BrN2O4

> <MOLECULAR_WEIGHT>
435.318

> <EXACT_MASS>
434.08412

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
32.07397992713436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; [3-(4-bromophenyl)-3-(pyridin-2-yl)propyl]dimethylamine

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.749658864

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.478390040370506

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
83.6683

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brompheniramine; maleic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000940

> <NAME>
Brompheniramine maleate

> <DRUG_DRUGBANK_ID>
DB00835

> <DRUG_NAME>
Brompheniramine

> <CAS_NUMBER>
980-71-2

> <UNII>
IXA7C9ZN03

$$$$