7057884
  -OEChem-10051719593D

 14 14  0     1  0  0  0  0  0999 V2000
    0.9975   -1.0592   -0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398   -1.5553   -0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.2778   -0.1987 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428    0.7045    0.4136 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8410    1.2647   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960    0.1165    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -0.7491    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    0.7952    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680    2.1909    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    1.4594   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    0.1243   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    0.0978    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612    2.2778   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615    0.8752    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02624

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H]1CCOC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m1/s1

> <INCHI_KEY>
QJPWUUJVYOJNMH-GSVOUGTGSA-N

> <FORMULA>
C4H7NO2

> <MOLECULAR_WEIGHT>
101.1039

> <EXACT_MASS>
101.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.681150569530145

> <JCHEM_AVERAGE_POLARIZABILITY>
9.466814764731447

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-aminooxolan-2-one

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-0.9011904176666667

> <ALOGPS_LOGS>
0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.329657478497863

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
23.4142

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$