Mrv0541 08221314092D          

 33 34  0  0  0  0            999 V2000
   -1.9360    4.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7610    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219   -3.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -2.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -2.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    1.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508   -1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    2.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    0.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070    0.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    0.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    1.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219   -2.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    2.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653   -0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219   -1.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    0.2395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2215   -0.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2074   -0.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.5355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 22  9  2  0  0  0  0
 22 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23  7  2  0  0  0  0
 23  8  1  0  0  0  0
 24 11  2  0  0  0  0
 24 12  1  0  0  0  0
 25 13  2  0  0  0  0
 25 14  1  0  0  0  0
 26 15  2  0  0  0  0
 26 16  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28  1  1  0  0  0  0
 28  2  1  0  0  0  0
 28  3  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 17  1  0  0  0  0
 30 18  1  0  0  0  0
 30 21  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
 31 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000197

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H33ClN2.2ClH/c1-28(2,3)25-13-9-22(10-14-25)21-30-17-19-31(20-18-30)27(23-7-5-4-6-8-23)24-11-15-26(29)16-12-24;;/h4-16,27H,17-21H2,1-3H3;2*1H

> <INCHI_KEY>
SDBHDSZKNVDKNU-UHFFFAOYSA-N

> <FORMULA>
C28H35Cl3N2

> <MOLECULAR_WEIGHT>
505.95

> <EXACT_MASS>
504.186582251

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7486448932169544

> <JCHEM_AVERAGE_POLARIZABILITY>
50.58561362170468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(4-tert-butylphenyl)methyl]-4-[(4-chlorophenyl)(phenyl)methyl]piperazine dihydrochloride

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
7.419576413666666

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.598589521248113

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
133.01689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000197

> <NAME>
Buclizine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00354

> <DRUG_NAME>
Buclizine

> <CAS_NUMBER>
129-74-8

> <UNII>
58FQD093NU

$$$$