TAK
  Mrv0541 02241214122D          

 30 34  0  0  0  0            999 V2000
    2.6933   -0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1223   -1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -1.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933   -1.3166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -1.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -1.7291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -1.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8790   -1.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0225    1.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7369   -0.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5215   -0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0065    0.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5835    1.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384    2.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2864    3.3547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794    3.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08597

> <DATABASE_NAME>
drugbank

> <SMILES>
C(CN1CCCCC1)OC1=CC=C(C=C1)C1=CN2N=CC(=C2N=C1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2

> <INCHI_KEY>
InChIKey=XHBVYDAKJHETMP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.7460924685706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
399.205910447

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H25N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}pyrazolo[1,5-a]pyrimidin-3-yl)pyridine

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.441090306333334

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
399.4882

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.80772156600871

> <JCHEM_POLAR_SURFACE_AREA>
55.55

> <JCHEM_REFRACTIVITY>
128.5134

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(6-{4-[2-(piperidin-1-yl)ethoxy]phenyl}pyrazolo[1,5-a]pyrimidin-3-yl)pyridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08597

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[4-(2-piperidin-1-ylethoxy)phenyl]-3-pyridin-4-ylpyrazolo[1,5-a]pyrimidine

$$$$