Mrv1572004221604202D          

 29 29  0  0  0  0            999 V2000
   -1.1379    2.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    2.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234    2.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    1.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234    1.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813    0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056    0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523    0.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2813   -0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    0.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957   -1.1764    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0056   -0.7639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234    0.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2924   -0.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5779   -2.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -1.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2959    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.6514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 17  4  2  0  0  0  0
 17  5  1  0  0  0  0
 18  6  2  0  0  0  0
 18  7  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  1  0  0  0  0
 24 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 21  1  0  0  0  0
 25 20  2  0  0  0  0
 26 20  1  0  0  0  0
 27 15  1  0  0  0  0
 27 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001214

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H

> <INCHI_KEY>
PGLIUCLTXOYQMV-UHFFFAOYSA-N

> <FORMULA>
C21H27Cl3N2O3

> <MOLECULAR_WEIGHT>
461.81

> <EXACT_MASS>
460.1087258

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.100196262874846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid dihydrochloride

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
0.861282401362457

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.577292485328521

> <JCHEM_PKA_STRONGEST_BASIC>
7.735498562838359

> <JCHEM_POLAR_SURFACE_AREA>
53.010000000000005

> <JCHEM_REFRACTIVITY>
106.86649999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetirizine dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001214

> <NAME>
Cetirizine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00341

> <DRUG_NAME>
Cetirizine

> <CAS_NUMBER>
83881-52-1

> <UNII>
64O047KTOA

$$$$