Mrv1652302241718322D          

 29 31  0  0  0  0            999 V2000
   -2.4751   -4.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -3.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1896   -2.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -2.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -3.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751   -1.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607   -0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -0.0147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.8103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117    0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262    1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406    0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -0.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    2.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    3.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117    3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117    2.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2442    0.0000    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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002261

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C(\C=C\C1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N2.ClH/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25;/h1-17,26H,18-22H2;1H/b13-10+;

> <INCHI_KEY>
LYXJDKBTSDYXQV-RSGUCCNWSA-N

> <FORMULA>
C26H29ClN2

> <MOLECULAR_WEIGHT>
404.98

> <EXACT_MASS>
404.2019266

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.95365761224923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine hydrochloride

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
5.88039114

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.098897818532523

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
119.86480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinna hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002261

> <NAME>
Cinnarizine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00568

> <DRUG_NAME>
Cinnarizine

> <CAS_NUMBER>
25332-14-3

> <UNII>
5AKM4OA6VO

$$$$