778
  Mrv0541 02241213172D          

 29 32  0  0  0  0            999 V2000
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   -1.2135    0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991    1.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    0.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154   -0.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    1.4698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828   -1.0776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    2.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -1.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -1.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6425    2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2806   -1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714    1.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    3.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652   -1.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090   -2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714    2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    1.4698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6783   -1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067   -2.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1198   -3.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -3.5828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
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 14 15  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  3  0  0  0  0
M  END
> <DATABASE_ID>
DB07227

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=CC(=C1)N1CCN(CC2=CN=CN2CC2=CC=C(C=C2)C#N)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2

> <INCHI_KEY>
InChIKey=JNUGFGAVPBYSHF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.347617321212866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
405.135637994

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H20ClN5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.729290062666667

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
405.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.528163773339745

> <JCHEM_PKA_STRONGEST_BASIC>
6.416259848587085

> <JCHEM_POLAR_SURFACE_AREA>
65.16

> <JCHEM_REFRACTIVITY>
112.9775

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}imidazol-1-yl)methyl]benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07227

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE

$$$$