Mrv1572004221605572D          

 30 30  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 Br  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
    6.6989    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -0.2858    0.0000 O   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
    7.1114    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614    1.1432    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
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
 26 23  2  0  0  0  0
 27 23  1  0  0  0  0
 15 28  1  6  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001411

> <DATABASE_NAME>
drugbank

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

> <INCHI_KEY>
SRGKFVAASLQVBO-DASCVMRKSA-N

> <FORMULA>
C20H23BrN2O4

> <MOLECULAR_WEIGHT>
435.318

> <EXACT_MASS>
434.08412

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
31.976625480671657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; [(3S)-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>
83.66830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexbrompheniramine; maleic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001411

> <NAME>
Dexbrompheniramine maleate

> <DRUG_DRUGBANK_ID>
DB00405

> <DRUG_NAME>
Dexbrompheniramine

> <CAS_NUMBER>
2391-03-9

> <UNII>
BPA9UT29BS

$$$$