Mrv1909 02082019582D          

 29 32  0  0  0  0            999 V2000
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   -2.1928    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4080    1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366    0.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8497   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -0.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058    0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5358    2.9099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6782   -1.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5107   -2.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587   -2.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2050   -2.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -1.6769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4905   -2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -2.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0615   -2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -2.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -1.6723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0615   -1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7760   -1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -2.9099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818   -1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962   -1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7962   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3673   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5107   -1.6723    0.0000 Cl  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  3  0  0  0  0
 10 11  2  0  0  0  0
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 10 14  1  0  0  0  0
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 13 15  1  0  0  0  0
  9 14  1  0  0  0  0
  5  9  1  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>
JNUGFGAVPBYSHF-UHFFFAOYSA-N

> <FORMULA>
C22H20ClN5O

> <MOLECULAR_WEIGHT>
405.88

> <EXACT_MASS>
405.135637994

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.11656424493816132

> <JCHEM_AVERAGE_POLARIZABILITY>
42.35620504226978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.528163773338182

> <JCHEM_PKA_STRONGEST_BASIC>
6.130180004583745

> <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>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07227

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-778123

$$$$