Mrv0541 08221314202D          

 28 28  0  0  0  0            999 V2000
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   -1.6763    2.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    2.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    1.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7540   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6763   -0.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9618    0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8197   -1.2534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -0.8409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -0.0159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4685   -0.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -1.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7077    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.9034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  4  2  0  0  0  0
 18  5  1  0  0  0  0
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 20  8  2  0  0  0  0
 20  9  1  0  0  0  0
 21 18  1  0  0  0  0
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 24 21  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000343

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.OCCOCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27ClN2O2.2ClH/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)24-12-10-23(11-13-24)14-16-26-17-15-25;;/h1-9,21,25H,10-17H2;2*1H

> <INCHI_KEY>
ANOMHKZSQFYSBR-UHFFFAOYSA-N

> <FORMULA>
C21H29Cl3N2O2

> <MOLECULAR_WEIGHT>
447.826

> <EXACT_MASS>
446.129461303

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6693106014108477

> <JCHEM_AVERAGE_POLARIZABILITY>
41.70615391261914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.4129695053333338

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121227700420052

> <JCHEM_PKA_STRONGEST_BASIC>
7.446609646889332

> <JCHEM_POLAR_SURFACE_AREA>
35.94

> <JCHEM_REFRACTIVITY>
107.07419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000343

> <NAME>
Hydroxyzine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00557

> <DRUG_NAME>
Hydroxyzine

> <CAS_NUMBER>
2192-20-3

> <UNII>
76755771U3

$$$$