Mrv0541 08221314232D          

 30 31  0  0  0  0            999 V2000
   -3.5213    3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -3.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -3.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1944    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069    1.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    0.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    1.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9089    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    0.6777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779    0.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -0.5598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8627    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  6  1  0  0  0  0
 20 18  2  0  0  0  0
 21  7  2  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22  8  2  0  0  0  0
 22  9  1  0  0  0  0
 23 10  2  0  0  0  0
 23 11  1  0  0  0  0
 24 12  2  0  0  0  0
 24 13  1  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 14  1  0  0  0  0
 27 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 16  1  0  0  0  0
 28 17  1  0  0  0  0
 28 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000678

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.CC1=CC(CN2CCN(CC2)C(C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27ClN2.ClH.H2O/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23;;/h2-13,18,25H,14-17,19H2,1H3;1H;1H2

> <INCHI_KEY>
BAAVORPTHSKWGJ-UHFFFAOYSA-N

> <FORMULA>
C25H30Cl2N2O

> <MOLECULAR_WEIGHT>
445.424

> <EXACT_MASS>
444.173519006

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8364457941106949

> <JCHEM_AVERAGE_POLARIZABILITY>
44.45596626539248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4-chlorophenyl)(phenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine hydrate hydrochloride

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
6.387941532333333

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.70875982558567

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
119.39219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000678

> <NAME>
Meclizine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00737

> <DRUG_NAME>
Meclizine

> <CAS_NUMBER>
31884-77-2

> <UNII>
HDP7W44CIO

$$$$