Mrv1909 01012015392D          

 36 39  0  0  0  0            999 V2000
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   -3.5860    1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8642    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1424    1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642    2.4804    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8642   -0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2964   -0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066   -2.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7284   -2.4804    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4320   -0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538    0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -0.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860    0.4181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963   -0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181   -1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284   -0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7284    0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5860   -1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
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  5  6  2  0  0  0  0
  8 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  2  0  0  0  0
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 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13766

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC(C)=C1NC(=O)CN1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C30H35F2N3O/c1-22-5-3-6-23(2)30(22)33-29(36)21-35-19-17-34(18-20-35)16-4-7-28(24-8-12-26(31)13-9-24)25-10-14-27(32)15-11-25/h3,5-6,8-15,28H,4,7,16-21H2,1-2H3,(H,33,36)

> <INCHI_KEY>
ZBIAKUMOEKILTF-UHFFFAOYSA-N

> <FORMULA>
C30H35F2N3O

> <MOLECULAR_WEIGHT>
491.627

> <EXACT_MASS>
491.274819085

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8493570119615902

> <JCHEM_AVERAGE_POLARIZABILITY>
54.74533706222377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl}-N-(2,6-dimethylphenyl)acetamide

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
6.584915623333333

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.775330891045556

> <JCHEM_PKA_STRONGEST_BASIC>
7.755941302952125

> <JCHEM_POLAR_SURFACE_AREA>
35.58

> <JCHEM_REFRACTIVITY>
144.12849999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13766

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Lidoflazine

> <SYNONYMS>
Lidoflazina; Lidoflazine; Lidoflazinum

> <INTERNATIONAL_BRANDS>
Angex; Clinium; Ordiflazine

$$$$