4626
  -OEChem-12031918133D

 21 21  0     1  0  0  0  0  0999 V2000
    2.9583    1.0558   -0.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -2.1536   -0.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1997   -0.5710    1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    0.1594   -0.3062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4407    0.8524   -0.2252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600    0.7435    0.5641 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7467    1.2588    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -0.7709    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7628   -1.0485   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076    0.3239   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    0.1501    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493    1.1762    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    1.4276    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    2.1558   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061   -1.0891    1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -1.3128    0.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521    1.3057   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3406   -0.4549   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    0.7090   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601    0.8165    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5105    1.4275   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13601

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)CN1CC(O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2O3/c7-5(10)3-8-2-4(9)1-6(8)11/h4,9H,1-3H2,(H2,7,10)

> <INCHI_KEY>
IHLAQQPQKRMGSS-UHFFFAOYSA-N

> <FORMULA>
C6H10N2O3

> <MOLECULAR_WEIGHT>
158.157

> <EXACT_MASS>
158.06914219

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.76342345321834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxy-2-oxopyrrolidin-1-yl)acetamide

> <ALOGPS_LOGP>
-2.16

> <JCHEM_LOGP>
-2.6038886850000003

> <ALOGPS_LOGS>
0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.910173779608991

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.608332021307978

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7646028942735708

> <JCHEM_POLAR_SURFACE_AREA>
83.63000000000001

> <JCHEM_REFRACTIVITY>
36.2689

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$