Mrv0541 05061307082D          

 13 14  0  0  0  0            999 V2000
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  2  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011528

> <DATABASE_NAME>
foodb

> <SMILES>
COCC1=C2CCC(C)C2=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3

> <INCHI_KEY>
ZRJLCVQCZVXUFB-UHFFFAOYSA-N

> <FORMULA>
C11H15NO

> <MOLECULAR_WEIGHT>
177.2429

> <EXACT_MASS>
177.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.40951378558998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(methoxymethyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridine

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.9260547626666669

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.769172084212687

> <JCHEM_POLAR_SURFACE_AREA>
22.12

> <JCHEM_REFRACTIVITY>
52.898

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(methoxymethyl)-7-methyl-5H,6H,7H-cyclopenta[c]pyridine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011528

> <GENERIC_NAME>
(S)-Valerianine

$$$$