Mrv1909 02152015342D          

 12 13  0  0  0  0            999 V2000
   -1.4241    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036   -0.4166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4206   -0.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178   -1.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  5  4  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  3 11  2  0  0  0  0
  6 12  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04541

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCCN1C(=O)CNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O2/c10-6-4-8-7(11)5-2-1-3-9(5)6/h5H,1-4H2,(H,8,11)/t5-/m0/s1

> <INCHI_KEY>
OWOHLURDBZHNGG-YFKPBYRVSA-N

> <FORMULA>
C7H10N2O2

> <MOLECULAR_WEIGHT>
154.1665

> <EXACT_MASS>
154.074227574

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.474333063106751e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
15.10831184313502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8aS)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-1.3691366593333334

> <ALOGPS_LOGS>
0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.61292143037705

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.35103860975252

> <JCHEM_PKA_STRONGEST_BASIC>
-4.194191740672262

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
37.790000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8aS)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04541

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01592

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyclo(prolylglycyl)

> <SYNONYMS>
(S)-Hexahydropyrrolo(1,2-a)pyrazine-1,4-dione-4-17O; Cyclo(pro-gly); Cyclo(pro-O-gly)

$$$$