Mrv1572004101615172D          

 35 36  0  0  0  0            999 V2000
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    0.0068   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0659   -2.2720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -2.2837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985   -0.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985   -0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058    0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320   -0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971   -1.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176    0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166    0.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569   -0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2644   -2.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790   -2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790   -1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321    1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176    2.4837    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6933   -2.4837    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6933   -0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6858    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678    0.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2644   -0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9826   -1.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  2  1  1  0  0  0  0
  7  2  1  0  0  0  0
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  8  6  1  0  0  0  0
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 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 15  5  1  0  0  0  0
 16 15  1  0  0  0  0
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 22 23  2  0  0  0  0
 26 14  2  0  0  0  0
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 24 28  1  0  0  0  0
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 22 30  1  0  0  0  0
 33 18  2  0  0  0  0
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 31 32  2  0  0  0  0
 31 35  1  0  0  0  0
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 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001866

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.FC1=CC=C(C=C1)C(OCCN1CCN(CCCC2=CC=CC=C2)CC1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32F2N2O.2ClH/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23;;/h1-3,5-6,8-15,28H,4,7,16-22H2;2*1H

> <INCHI_KEY>
MIBSKSYCRFWIRU-UHFFFAOYSA-N

> <FORMULA>
C28H34Cl2F2N2O

> <MOLECULAR_WEIGHT>
523.49

> <EXACT_MASS>
522.2016254

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
49.66033176041183

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylpropyl)piperazine dihydrochloride

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
6.242133701

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.577007711216265

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
130.37850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vanoxerine dihydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001866

> <NAME>
Vanoxerine hydrochloride

> <DRUG_DRUGBANK_ID>
DB03701

> <DRUG_NAME>
Vanoxerine

> <CAS_NUMBER>
67469-78-7

> <UNII>
MWO1IP03EV

$$$$