Mrv0541 02241215062D          

 13 14  0  0  0  0            999 V2000
   -1.0764   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    0.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3336    0.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7863    0.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517   -0.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    0.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0379    1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654    1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185    0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  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
M  END
> <DATABASE_ID>
FDB019315

> <DATABASE_NAME>
foodb

> <SMILES>
CC1C=C(N2CCCC2)C(=O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-8-7-10(11(13)9(8)2)12-5-3-4-6-12/h7-9H,3-6H2,1-2H3

> <INCHI_KEY>
QIZMUNLEIQZDBA-UHFFFAOYSA-N

> <FORMULA>
C11H17NO

> <MOLECULAR_WEIGHT>
179.2588

> <EXACT_MASS>
179.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.983723121622322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dimethyl-2-(pyrrolidin-1-yl)cyclopent-2-en-1-one

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.937041669333333

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.526662166479369

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
55.098000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dimethyl-2-(pyrrolidin-1-yl)cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019315

> <GENERIC_NAME>
trans-4,5-Dimethyl-2-(1-pyrrolidinyl)-2-cyclopenten-1-one

$$$$