Mrv1909 04042320542D          

 28 29  0  0  0  0            999 V2000
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   -3.6056   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8911   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1766   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6056    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3201    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2576    0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201   -0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -1.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0826    1.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201    0.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003337

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C=CC(O)=O.C(C(C1CCCCC1)C1CCCCC1)C1CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C19H35N.C4H4O4/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18;5-3(6)1-2-4(7)8/h16-20H,1-15H2;1-2H,(H,5,6)(H,7,8)

> <INCHI_KEY>
JDZOTSLZMQDFLG-UHFFFAOYSA-N

> <FORMULA>
C23H39NO4

> <MOLECULAR_WEIGHT>
393.568

> <EXACT_MASS>
393.28790874

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997366501817181

> <JCHEM_AVERAGE_POLARIZABILITY>
36.138706708242836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,2-dicyclohexylethyl)piperidine; but-2-enedioic acid

> <JCHEM_LOGP>
5.531308548333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.57935259054534

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
87.2286

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003337

> <NAME>
Perhexiline maleate

> <DRUG_DRUGBANK_ID>
DB01074

> <DRUG_NAME>
Perhexiline

> <CAS_NUMBER>
6724-53-4

> <UNII>
K7V8Y90G0H

$$$$