Mrv1909 11291917072D          

  8  8  0  0  0  0            999 V2000
   -0.0316    0.1387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2864    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7704   -0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991   -0.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1114    0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248   -0.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    0.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    0.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00494

> <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>
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>
1.9406707712827915

> <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>
palladium(2+) (4S,5S,14R,15R)-10-acetyl-4-(2-carboxyethyl)-15-ethyl-2-(2-methoxy-2-oxoethyl)-5,9,14,19-tetramethyl-20-[(2-sulfoethyl)carbamoyl]-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),6,8,10,12,16(22),17,19-nonaene-21,23-diide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00494

> <NAME>
Proline

$$$$