7405
  -OEChem-10051720083D

 16 16  0     1  0  0  0  0  0999 V2000
   -2.6950    0.7781   -0.1784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -0.3956   -0.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    1.4791   -0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.5377    0.8584 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210   -0.3427    0.7694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0322   -1.5721    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951   -1.0410   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    0.1900   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    0.3666   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -0.5405    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259   -2.2694    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -2.1166   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073   -1.7681   -0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8643   -0.7424   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6441    1.3538    1.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    0.0521   -0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  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  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03088

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1

> <INCHI_KEY>
ODHCTXKNWHHXJC-VKHMYHEASA-N

> <FORMULA>
C5H7NO3

> <MOLECULAR_WEIGHT>
129.114

> <EXACT_MASS>
129.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995913655354706

> <JCHEM_AVERAGE_POLARIZABILITY>
11.55635110215903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-oxopyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-0.8896697023333333

> <ALOGPS_LOGS>
0.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.760445138872075

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.613354339229633

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2244398721602403

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
28.0878

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$