Mrv2304 09122316512D          

 31 35  0  0  0  0            999 V2000
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   -0.6561   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082    0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.0771    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    2.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  8 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18120

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C(C)=N1)C1=NC2=C(N3CCN(CC4=CC=C(Cl)C=C4)CC3)C(Cl)=CN=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)

> <INCHI_KEY>
AKJBLKUZXRMECW-UHFFFAOYSA-N

> <FORMULA>
C22H23Cl2N7

> <MOLECULAR_WEIGHT>
456.38

> <EXACT_MASS>
455.1391992

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9473821251484393

> <JCHEM_AVERAGE_POLARIZABILITY>
48.201579314559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-4-[(4-chlorophenyl)methyl]piperazine

> <JCHEM_LOGP>
3.7467588260164217

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.660351620304388

> <JCHEM_PKA_STRONGEST_BASIC>
8.130814750749101

> <JCHEM_POLAR_SURFACE_AREA>
65.87

> <JCHEM_REFRACTIVITY>
146.06159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[6-chloro-2-(1,3-dimethylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]-4-[(4-chlorophenyl)methyl]piperazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18120

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
EP-0042

> <SYNONYMS>
3H-IMIDAZO(4,5-B)PYRIDINE, 6-CHLORO-7-(4-((4-CHLOROPHENYL)METHYL)-1-PIPERAZINYL)-2-(1,3-DIMETHYL-1H-PYRAZOL-4-YL)-

> <SALTS>
EP-0042 fumarate

$$$$