71454279
  -OEChem-09122312513D

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    2.9325   -3.9008   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7582    1.8447    0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293    2.4424   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3278    1.7804   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    5.3721    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB18120

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AKJBLKUZXRMECW-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$