Mrv1652312081619472D          

 29 29  0  0  1  0            999 V2000
   -1.1379    2.9486    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
   -0.4234    1.7111    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    1.7111    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
   -1.1379    0.4736    0.0000 C   0  0  2  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
   -1.8523   -0.7639    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
   -3.2813   -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    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
   -0.4234    0.0611    0.0000 N   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
    1.0056    0.0611    0.0000 C   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
    0.2911   -1.1764    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
    3.1490   -1.1764    0.0000 O   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
    4.5779   -1.1764    0.0000 C   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
    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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001370

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.OC(=O)COCCN1CCN(CC1)[C@H](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/t21-;;/m1../s1

> <INCHI_KEY>
PGLIUCLTXOYQMV-GHVWMZMZSA-N

> <FORMULA>
C21H27Cl3N2O3

> <MOLECULAR_WEIGHT>
461.81

> <EXACT_MASS>
460.1087258

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.923538857089085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
0.873692830850812

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.590379295502369

> <JCHEM_PKA_STRONGEST_BASIC>
7.420029873530935

> <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>
DBSALT001370

> <NAME>
Levocetirizine dihydrochloride

> <DRUG_DRUGBANK_ID>
DB06282

> <DRUG_NAME>
Levocetirizine

> <CAS_NUMBER>
130018-87-0

> <UNII>
SOD6A38AGA

$$$$