Mrv1652310211603372D          

 32 36  0  0  0  0            999 V2000
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   -0.8662   -5.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1957   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12963

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC=C1Cl)N1CCN(CC1)C(=O)CN1N=C(C2=NC=CN2)C2=CC=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H22ClN7O2/c1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h2-8,13H,9-12,14H2,1H3,(H,24,25)

> <INCHI_KEY>
ZIMLRKWQDLVPEK-UHFFFAOYSA-N

> <FORMULA>
C22H22ClN7O2

> <MOLECULAR_WEIGHT>
451.92

> <EXACT_MASS>
451.1523507

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.605323590309936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]ethan-1-one

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.164929958666667

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.154290462291598

> <JCHEM_PKA_STRONGEST_BASIC>
5.047825258153023

> <JCHEM_POLAR_SURFACE_AREA>
92.17

> <JCHEM_REFRACTIVITY>
142.28599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[3,4-b]pyridin-1-yl]ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12963

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CCX-354

$$$$