172
  Mrv0541 02231214292D          

  8  8  0  0  1  0            999 V2000
    4.3828    0.4358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413   -0.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -0.3463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850    0.1387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7301    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  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>
DB00172

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)[C@@H]1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1

> <INCHI_KEY>
InChIKey=ONIBWKKTOPOVIA-BYPYZUCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
11.504032983548152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
115.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C5H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-2.568638276039985

> <ALOGPS_LOGS>
0.50

> <JCHEM_MASS>
115.1305

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9406707712827895

> <JCHEM_PKA_STRONGEST_BASIC>
11.332026115136207

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
28.064299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-proline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00172

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Proline

> <SYNONYMS>
(-)-2-Pyrrolidinecarboxylic acid; (−)-(S)-proline; (−)-2-pyrrolidinecarboxylic acid; (−)-proline; (S)-2-Carboxypyrrolidine; (S)-2-Pyrrolidinecarboxylic acid; 2-Pyrrolidinecarboxylic acid; L-alpha-pyrrolidinecarboxylic acid; L-Prolin; L-pyrrolidine-2-carboxylic acid; L-α-pyrrolidinecarboxylic acid

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