Mrv0541 02231219432D          

  8  8  0  0  1  0            999 V2000
   21.8757  -11.3539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4342  -12.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8105  -12.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4779  -11.6510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1430  -11.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2230  -10.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3979  -10.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2626  -11.9060    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  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  6  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02853

> <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-/m1/s1

> <INCHI_KEY>
ONIBWKKTOPOVIA-SCSAIBSYSA-N

> <FORMULA>
C5H9NO2

> <MOLECULAR_WEIGHT>
115.1305

> <EXACT_MASS>
115.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.404935599293779e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
11.387789363574521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-2.568638276039985

> <ALOGPS_LOGS>
0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9406707712827915

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02853

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01259

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Proline

> <SYNONYMS>
(2R)-pyrrolidine-2-carboxylic acid; (R)-2-Carboxypyrrolidine; (R)-pyrrolidine-2-carboxylic acid; D-Prolin; DPR

$$$$