Mrv1652302241718322D          

 18 17  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
    4.8306    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306   -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
  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
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002281

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.CNCCC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2.C4H4O4/c1-9-7-5-8-4-2-3-6-10-8;5-3(6)1-2-4(7)8/h2-4,6,9H,5,7H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
JLPICNMNXPSXMA-BTJKTKAUSA-N

> <FORMULA>
C12H16N2O4

> <MOLECULAR_WEIGHT>
252.27

> <EXACT_MASS>
252.111007003

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
15.847788149387796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; methyl[2-(pyridin-2-yl)ethyl]amine

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.6324068453333336

> <ALOGPS_LOGS>
-0.68

> <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>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
betahistine; maleic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002281

> <NAME>
Betahistine maleate

> <DRUG_DRUGBANK_ID>
DB06698

> <DRUG_NAME>
Betahistine

> <CAS_NUMBER>
133206-34-5

> <UNII>
U5SU5350VT

$$$$