Mrv0541 05061310422D          

 12 13  0  0  0  0            999 V2000
   -0.3378    5.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    3.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    4.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6477    4.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    5.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9026    3.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032212

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=CC(OC1=O)C1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c1-6-5-8(12-9(6)11)7-3-2-4-10-7/h5,7-8,10H,2-4H2,1H3

> <INCHI_KEY>
LJJVKZSKPLBBSU-UHFFFAOYSA-N

> <FORMULA>
C9H13NO2

> <MOLECULAR_WEIGHT>
167.205

> <EXACT_MASS>
167.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.830584541891852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-5-(pyrrolidin-2-yl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
1.0930942696666675

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.71048889027967

> <JCHEM_PKA_STRONGEST_BASIC>
10.341547109985529

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
45.210300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-5-(pyrrolidin-2-yl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Norpandamarilactonine A

> <SYNONYMS>
Norpandamarilactonine B

$$$$