967
  Mrv0541 02231215082D          

 22 25  0  0  0  0            999 V2000
    1.6500    1.6844    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -1.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1800    0.3534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159    0.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1014   -1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303   -1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592    0.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    2.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8890    1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    2.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427    1.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5599    2.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6286    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4374    1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0031    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00967

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC2=C(C=C1)C(=C1CCNCC1)C1=C(CC2)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2

> <INCHI_KEY>
JAUOIFJMECXRGI-UHFFFAOYSA-N

> <FORMULA>
C19H19ClN2

> <MOLECULAR_WEIGHT>
310.821

> <EXACT_MASS>
310.123676325

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000174432491423

> <JCHEM_AVERAGE_POLARIZABILITY>
34.350620399454826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-chloro-2-(piperidin-4-ylidene)-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaene

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.968537941333333

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.729122040669644

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
101.03880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00967

> <SECONDARY_ACCESSION_NUMBERS>
APRD00324

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Desloratadine

> <SYNONYMS>
8-Chloro-11-piperidin-4-ylidene-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine; 8-chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridine; Descarboethoxyloratadine; Desloratadina; Desloratadine

> <PRODUCTS>
Aerinaze; Aerius; Aerius Double Action 12 Hour; Aerius Dual Action 24 Hour; Aerius Kids; Allergy Control Desloratadine; Allernix Multi Symptom; Azomyr; Clarinex; Clarinex Reditabs; Clarinex-D 12 Hour; Clarinex-D 24 Hour; Clobetex; Dasselta; Desloratadine; Desloratadine Actavis; Desloratadine Allergy Control; Desloratadine Ratiopharm; Desloratadine Tablets; Desloratadine Teva; Neoclarityn

> <INTERNATIONAL_BRANDS>
Claramax

$$$$