Mrv1652304272019232D          

 14 15  0  0  0  0            999 V2000
    3.0546    3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    3.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    2.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB006038

> <DATABASE_NAME>
CDB

> <SMILES>
O=C(CN1CCCC1)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O/c14-11(9-13-7-1-2-8-13)10-3-5-12-6-4-10/h3-6H,1-2,7-9H2

> <INCHI_KEY>
KKPKEUSJBURHOG-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O

> <MOLECULAR_WEIGHT>
190.246

> <EXACT_MASS>
190.110613079

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.507836147111014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(pyridin-4-yl)-2-(pyrrolidin-1-yl)ethan-1-one

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.6105168626666666

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.751898160219774

> <JCHEM_PKA_STRONGEST_BASIC>
6.701384312507909

> <JCHEM_POLAR_SURFACE_AREA>
33.2

> <JCHEM_REFRACTIVITY>
55.2739

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(pyridin-4-yl)-2-(pyrrolidin-1-yl)ethanone

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB006038

> <GENERIC_NAME>
Methylpyridoyl pyrrolidined

$$$$