Mrv0541 02241219472D          

 17 19  0  0  0  0            999 V2000
   -0.4077   -1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172   -1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648   -0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554   -0.0069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    1.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -0.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2478   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5333    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5320    0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236   -0.4964    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
  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  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB019300

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(CC=C(N2CCCC2)C1=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O/c1-14(16-10-4-5-11-16)7-6-12(13(14)17)15-8-2-3-9-15/h6H,2-5,7-11H2,1H3

> <INCHI_KEY>
LHZWOGDJILLEFO-UHFFFAOYSA-N

> <FORMULA>
C14H22N2O

> <MOLECULAR_WEIGHT>
234.3373

> <EXACT_MASS>
234.173213336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.2655041245755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-2,5-bis(pyrrolidin-1-yl)cyclopent-2-en-1-one

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.7832802609999998

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.05370778732075

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
71.44820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-2,5-bis(pyrrolidin-1-yl)cyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB019300

> <GENERIC_NAME>
5-Methyl-2,5-di-1-pyrrolidinyl-2-cyclopenten-1-one

$$$$