Mrv1652308061601552D          

 40 43  0  0  0  0            999 V2000
   -4.4159    3.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022   -3.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995   -3.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745   -3.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506   -2.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -1.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1234   -2.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -3.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304    2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    2.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7015    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139   -3.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -3.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -2.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   -2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870   -1.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   -3.0713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1304    1.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350   -1.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    0.4911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820   -0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3070   -0.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695    0.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2445   -2.3524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070   -1.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820   -1.6380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8320   -0.2090    0.0000 H   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
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  2  0  0  0  0
 36 33  1  0  0  0  0
 37 34  2  0  0  0  0
 38 34  1  0  0  0  0
 39 31  1  0  0  0  0
 40 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001922

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\[H])C(O)=O)C(O)=O.CC1=CC(CN2CCC(CC2)=C2C3=CC=C(Cl)C=C3CCC3=C2N=CC=C3)=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26ClN3.C4H4O4/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;5-3(6)1-2-4(7)8/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

> <INCHI_KEY>
JYBLCDXVHQWMSU-WLHGVMLRSA-N

> <FORMULA>
C30H30ClN3O4

> <MOLECULAR_WEIGHT>
532.04

> <EXACT_MASS>
531.1924842

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.978413990207756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; 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>
4

> <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; fumaric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001922

> <NAME>
Rupatadine fumarate

> <DRUG_DRUGBANK_ID>
DB11614

> <DRUG_NAME>
Rupatadine

> <CAS_NUMBER>
182349-12-8

> <UNII>
XJ6OT32M93

$$$$