Mrv1909 02112011242D          

 30 34  0  0  0  0            999 V2000
    2.4796   -3.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -3.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086   -3.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9086   -3.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -2.7482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941   -1.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -0.6857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -0.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -0.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0927    2.2017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071    0.9642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    0.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767    1.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918    2.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467    2.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537    3.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    3.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566    4.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    4.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947    3.4418    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
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 28  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>
XHBVYDAKJHETMP-UHFFFAOYSA-N

> <FORMULA>
C24H25N5O

> <MOLECULAR_WEIGHT>
399.4882

> <EXACT_MASS>
399.205910447

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9856034517482286

> <JCHEM_AVERAGE_POLARIZABILITY>
45.74609246857065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.807710513378089

> <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>
decyl formate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08597

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dorsomorphin

$$$$