65955
  -OEChem-10051722573D

 18 19  0     1  0  0  0  0  0999 V2000
    2.1218    1.6909    0.2344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848    0.4418    0.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823    0.3702   -0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -1.0926   -0.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0270   -1.0207   -0.5023 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0455   -1.6738    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2453   -0.7399    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    1.2243   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    0.6179    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273    0.1820    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -1.3172   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -2.7044    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624   -1.6845    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815   -0.9663   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -0.7673    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    1.6885   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354    1.9547    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886   -1.9536    0.1000 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  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13018

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1CN2C(CCC2=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8N2O2/c9-5-3-8-4(7-5)1-2-6(8)10/h4H,1-3H2,(H,7,9)

> <INCHI_KEY>
XTXXOHPHLNROBN-UHFFFAOYSA-N

> <FORMULA>
C6H8N2O2

> <MOLECULAR_WEIGHT>
140.142

> <EXACT_MASS>
140.058577506

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.20638399493944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexahydro-1H-pyrrolo[1,2-a]imidazole-2,5-dione

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-1.5355648113333333

> <ALOGPS_LOGS>
0.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.155102359778482

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4116933696320624

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
32.8371

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydro-1H-pyrrolo[1,2-a]imidazole-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$