MCO
  Mrv0541 02231215542D          

 16 16  0  0  0  0            999 V2000
   -0.2095   -2.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260   -1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9465   -1.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3589   -0.8039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1839   -0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1039   -0.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807    0.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938   -0.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8522    1.0426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2391    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6368    1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    2.1045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240   -1.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    0.8622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 16  1  6  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02032

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(CS)C(=O)N1CCC[C@@]1([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m0/s1

> <INCHI_KEY>
InChIKey=FAKRSMQSSFJEIM-BQBZGAKWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.094168930973254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
217.077264041

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.7269212306666664

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
217.285

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.09607365334312

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.018634760841246

> <JCHEM_PKA_STRONGEST_BASIC>
-1.187420826167036

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
54.634899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2R)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02032

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(3-Mercapto-2-Methyl-Propionyl)-Pyrrolidine-2-Carboxylic Acid

$$$$