Mrv1652312081619112D          

 30 31  0  0  0  0            999 V2000
   -1.0977    0.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613    1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584    2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653    2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    1.1533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   -0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358   -1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488   -0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633    0.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -1.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   -0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582   -1.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5832   -1.4548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957   -2.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957   -0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2456   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081   -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  2  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
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
 13 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
 12 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000908

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.CC(C1=C(CCN(C)C)CC2=C1C=CC=C2)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2.C4H4O4/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20;5-3(6)1-2-4(7)8/h4-10,12,15H,11,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
SWECWXGUJQLXJF-BTJKTKAUSA-N

> <FORMULA>
C24H28N2O4

> <MOLECULAR_WEIGHT>
408.498

> <EXACT_MASS>
408.20490739

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
35.077925624755174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; dimethyl(2-{3-[1-(pyridin-2-yl)ethyl]-1H-inden-2-yl}ethyl)amine

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.738704610333334

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.931058799151767

> <JCHEM_PKA_STRONGEST_BASIC>
9.704140922937079

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
93.56609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethindene; maleic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000908

> <NAME>
Dimetindene maleate

> <DRUG_DRUGBANK_ID>
DB08801

> <DRUG_NAME>
Dimetindene

> <CAS_NUMBER>
3614-69-5

> <UNII>
6LL60J9E0O

$$$$