Mrv1652308061601552D          

 33 34  0  0  0  0            999 V2000
   -2.8249    4.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -2.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084   -2.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834   -2.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404   -1.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0478   -0.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5323   -1.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    0.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    3.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192   -2.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393    3.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249    2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249    3.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -2.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -2.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240   -2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526   -1.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   -1.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123   -2.2463    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393    2.5536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7440   -0.9556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    1.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159   -0.0985    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -4.6161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -4.6161    0.0000 Cl  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 20  2  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
M  END
> <DATABASE_ID>
DBSALT001923

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H26ClN3.3ClH/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;3*1H

> <INCHI_KEY>
BQFOTHHRVVHLEW-UHFFFAOYSA-N

> <FORMULA>
C26H29Cl4N3

> <MOLECULAR_WEIGHT>
525.34

> <EXACT_MASS>
523.1115587

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.978413990207756

> <JCHEM_BIOAVAILABILITY>
0

> <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 trihydrochloride

> <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 trihydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001923

> <NAME>
Rupatadine trihydrochloride

> <DRUG_DRUGBANK_ID>
DB11614

> <DRUG_NAME>
Rupatadine

> <CAS_NUMBER>
156611-76-6

> <UNII>
G61C8NZY2T

$$$$