Mrv1909 01032022002D          

  8  8  0  0  0  0            999 V2000
   -1.7587   -0.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    0.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3065   -0.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609   -0.1484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1059    0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7190    0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740   -0.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03901

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C[C@@H]1CCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO2/c7-3-4-1-2-5(8)6-4/h3-4H,1-2H2,(H,6,8)/t4-/m0/s1

> <INCHI_KEY>
XBGYMVTXOUKXLG-BYPYZUCNSA-N

> <FORMULA>
C5H7NO2

> <MOLECULAR_WEIGHT>
113.1146

> <EXACT_MASS>
113.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7909741847402505e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
10.703649453301786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-oxopyrrolidine-2-carbaldehyde

> <JCHEM_LOGP>
-1.0482859546666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.626158155028453

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.746885361057299

> <JCHEM_PKA_STRONGEST_BASIC>
-2.139371482525064

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
27.162399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03901

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00900

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-Oxoprolinal

> <SYNONYMS>
(2S)-5-Oxo-2-pyrrolidinecarbaldehyde; 5-Ketoprolinal

$$$$