Mrv2104 03082312062D          

 14 15  0  0  0  0            999 V2000
    2.0637    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    0.8250    0.0000 C   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
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
  1 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002523

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCC1NC(=O)C2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1/C10H16N2O2/c1-2-4-7-10(14)12-6-3-5-8(12)9(13)11-7/h7-8H,2-6H2,1H3,(H,11,13)

> <INCHI_KEY>
XHSJAENZJRHKAH-UHFFFAOYNA-N

> <FORMULA>
C10H16N2O2

> <MOLECULAR_WEIGHT>
196.25

> <EXACT_MASS>
196.121177763

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002607107574386919

> <JCHEM_AVERAGE_POLARIZABILITY>
21.25224185613508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-propyl-octahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.16671864300000006

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.405348038728444

> <JCHEM_PKA_STRONGEST_BASIC>
-3.588652962634753

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
51.4089

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-propyl-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$