236334
  -OEChem-11011917083D

 19 19  0     0  0  0  0  0  0999 V2000
   -1.1306   -2.1818   -0.0353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719    2.1328   -0.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4599    0.2890    0.9307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -0.1505   -0.3864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1886   -0.0799    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    1.3395    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310   -0.6560   -0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -0.9602   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747    1.1924   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934   -0.9253    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782   -0.2379   -0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227   -0.3194    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257    1.8460    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750    1.9261   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523    0.0916   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -1.5817   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398   -1.3291   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -1.6367    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    0.9081    0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02865

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCN1C(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO3/c8-4-3-7-5(9)1-2-6(7)10/h8H,1-4H2

> <INCHI_KEY>
TWYIPMITVXPNEM-UHFFFAOYSA-N

> <FORMULA>
C6H9NO3

> <MOLECULAR_WEIGHT>
143.142

> <EXACT_MASS>
143.058243154

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.68898772416124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-hydroxyethyl)pyrrolidine-2,5-dione

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-1.4598975073333333

> <ALOGPS_LOGS>
0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.554712052698811

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5561689481495398

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
33.4704

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-hydroxyethyl)pyrrolidine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$