Mrv1652309241720592D          

 30 34  0  0  0  0            999 V2000
   -0.0203    8.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5451    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    4.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    5.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    5.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    7.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6942    5.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4818    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    2.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6654    1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    1.1544    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    5.9544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606    2.4451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    4.7169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10  2  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 18  1  1  0  0  0  0
 18 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 14  2  0  0  0  0
 23  6  2  0  0  0  0
 23 14  1  0  0  0  0
 24  7  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  2  0  0  0  0
 26 25  1  0  0  0  0
 27 23  1  0  0  0  0
 28 15  2  0  0  0  0
 28 16  1  0  0  0  0
 29 10  2  0  0  0  0
 29 26  1  0  0  0  0
 30 11  1  0  0  0  0
 30 12  1  0  0  0  0
 30 17  1  0  0  0  0
 25 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11614

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3

> <INCHI_KEY>
WUZYKBABMWJHDL-UHFFFAOYSA-N

> <FORMULA>
C26H26ClN3

> <MOLECULAR_WEIGHT>
415.97

> <EXACT_MASS>
415.1815255

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.97841400252276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-chloro-2-{1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene}-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
5.371807958333333

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.188831095123943

> <JCHEM_POLAR_SURFACE_AREA>
29.020000000000003

> <JCHEM_REFRACTIVITY>
133.83039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-chloro-2-{1-[(5-methylpyridin-3-yl)methyl]piperidin-4-ylidene}-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB11614

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rupatadine

> <SYNONYMS>
Rupatadina; Rupatadine

> <PRODUCTS>
Rupall

> <SALTS>
Rupatadine fumarate; Rupatadine trihydrochloride

$$$$