Mrv0541 02231218252D          
 
  9  9  0  0  1  0            999 V2000
   14.4136  -10.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7020  -10.5071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4136   -9.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1288  -10.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9944  -10.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9944   -9.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1251  -11.5508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8403  -10.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2791  -10.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03088

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03088

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00247

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pidolic acid

> <SYNONYMS>
(−)-2-pyrrolidone-5-carboxylic acid; (S)-(−)-2-pyrrolidone-5-carboxylic acid; (S)-pyroglutamic acid; 5-L-oxoproline; 5-oxo-2-pyrrolidinecarboxylic acid; 5-oxo-L-proline; 5-Pyrrolidone-2-carboxylic acid; Glutimic acid; L-5-Pyrrolidone-2-carboxylic acid; L-pyroglutamic acid; L-pyrrolidone carboxylic acid; PCA; Pidolic acid; Pyroglutamic acid

> <PRODUCTS>
2% Salicylic Acid FACIAL CLEANSER; Cleansing Foaming Gel Acne Pro Skin; Lacticare Lot; Mag 2 Pwr 1.5gm/pck

> <SALTS>
Magnesium pidolate; Sodium pidolate; Zinc pidolate

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