Mrv1652309272007462D          

  8  8  0  0  1  0            999 V2000
   -1.1385    0.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    0.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7259   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    0.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710    0.3731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2434    1.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580    0.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  6  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  4  6  1  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00378

> <DATABASE_NAME>
YMDB

> <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>
ONIBWKKTOPOVIA-BYPYZUCNSA-N

> <FORMULA>
C5H9NO2

> <MOLECULAR_WEIGHT>
115.1305

> <EXACT_MASS>
115.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.50403298353395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-2.568638276039985

> <ALOGPS_LOGS>
0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9406707712827913

> <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

> <YMDB_ID>
YMDB00378

> <GENERIC_NAME>
L-Proline

> <SYNONYMS>
(-)-(S)-Proline; (-)-2-Pyrrolidinecarboxylate; (-)-2-Pyrrolidinecarboxylic acid; (-)-Proline; (S)-(-)-Proline; (S)-(-)-Pyrrolidine-2-carboxylate; (S)-(-)-Pyrrolidine-2-carboxylic acid; (S)-2-Carboxypyrrolidine; (S)-2-Pyrralidinecarboxylate; (S)-2-Pyrralidinecarboxylic acid; (S)-2-Pyrrolidinecarboxylate; (S)-2-Pyrrolidinecarboxylic acid; (S)-Proline; 2-Pyrrolidinecarboxylate; 2-Pyrrolidinecarboxylic acid; Proline

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