126154
  -OEChem-02152010343D

 21 22  0     1  0  0  0  0  0999 V2000
   -0.6680   -2.6567   -0.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022    1.9280   -0.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023    0.7689   -0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   -1.5085   -0.1782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -0.3959    0.5188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1479   -0.1704    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    1.3520    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    1.8211   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505   -1.6269   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    0.8887    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -0.4005    0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -0.4075    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   -0.6555    0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -0.5490   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102    1.7195   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    1.6984    1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    1.8766   -1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    2.7869    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -0.4224    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   -0.5046    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574   -2.3062   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04541

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OWOHLURDBZHNGG-YFKPBYRVSA-N/SDF?record_type=3d

> <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

$$$$