Mrv1572004221603072D          

 31 31  0  0  0  0            999 V2000
    3.4022    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    1.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444   -1.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5991   -0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588   -0.6089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    1.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444    0.6286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -0.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3505    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5255    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7630   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3505   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5255   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7630    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 13 12  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17  6  2  0  0  0  0
 18 11  2  0  0  0  0
 18 17  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
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21  3  1  0  0  0  0
 21 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28 25  2  0  0  0  0
 29 25  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001405

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.COC1=CC=C(CN(CCN(C)C)C2=CC=CC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O.C4H4O4/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15;5-3(6)1-2-4(7)8/h4-11H,12-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
JXYWFNAQESKDNC-BTJKTKAUSA-N

> <FORMULA>
C21H27N3O5

> <MOLECULAR_WEIGHT>
401.463

> <EXACT_MASS>
401.195070981

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
33.072964244127036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; N-[2-(dimethylamino)ethyl]-N-[(4-methoxyphenyl)methyl]pyridin-2-amine

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
3.043521151666666

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.76397449417684

> <JCHEM_POLAR_SURFACE_AREA>
28.600000000000005

> <JCHEM_REFRACTIVITY>
87.7381

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maleic acid; mepyramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001405

> <NAME>
Mepyramine maleate

> <DRUG_DRUGBANK_ID>
DB06691

> <DRUG_NAME>
Mepyramine

> <CAS_NUMBER>
59-33-6

> <UNII>
R35D29L3ZA

$$$$