Mrv1572004221603362D          

 28 28  0  0  0  0            999 V2000
   -2.8182   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037   -1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748   -0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    0.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    1.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1037   -0.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5438   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1313   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5438    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    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
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  2  0  0  0  0
 16 15  1  0  0  0  0
 17 12  2  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  2  0  0  0  0
 24 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001440

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.CN(C)CCC(C1=CC=CC=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2.C4H4O4/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16;5-3(6)1-2-4(7)8/h3-10,12,15H,11,13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
SSOXZAQUVINQSA-BTJKTKAUSA-N

> <FORMULA>
C20H24N2O4

> <MOLECULAR_WEIGHT>
356.422

> <EXACT_MASS>
356.173607261

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
28.37600812802012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; dimethyl[3-phenyl-3-(pyridin-2-yl)propyl]amine

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.9809062386666665

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.484963287532704

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
76.04550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maleic acid; pheniramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001440

> <NAME>
Pheniramine maleate

> <DRUG_DRUGBANK_ID>
DB01620

> <DRUG_NAME>
Pheniramine

> <CAS_NUMBER>
132-20-7

> <UNII>
NYW905655B

$$$$