Mrv0541 02241214202D          

 22 24  0  0  0  0            999 V2000
   11.6738  -11.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6738  -11.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750  -12.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750  -10.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1175  -11.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1175  -11.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013  -12.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013  -10.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1800  -11.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5925  -12.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4175  -12.1687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8300  -12.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8300  -11.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9013   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6025   -9.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1588   -9.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3038   -9.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -9.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -8.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3038   -8.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6025   -8.7037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  1  0  0  0  0
  2  3  1  0  0  0  0
  9 15  1  0  0  0  0
  3  6  2  0  0  0  0
 15 16  1  0  0  0  0
  5  6  1  0  0  0  0
 15 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  5  4  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
  8 10  1  0  0  0  0
  4  1  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08801

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C1=C(CCN(C)C)CC2=CC=CC=C12)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2/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/h4-10,12,15H,11,13-14H2,1-3H3

> <INCHI_KEY>
MVMQESMQSYOVGV-UHFFFAOYSA-N

> <FORMULA>
C20H24N2

> <MOLECULAR_WEIGHT>
292.418

> <EXACT_MASS>
292.193948778

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0003195644217693

> <JCHEM_AVERAGE_POLARIZABILITY>
34.99038147919448

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.193469149769694

> <JCHEM_PKA_STRONGEST_BASIC>
9.704140921507342

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
93.5661

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08801

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dimetindene

> <SYNONYMS>
Dimethindene; Dimetindene; Dimetindeno

> <INTERNATIONAL_BRANDS>
Fenistil; Foristal

> <SALTS>
Dimetindene maleate

$$$$