9934
  -OEChem-10051722543D

 15 15  0     1  0  0  0  0  0999 V2000
   -2.3798   -0.8199    0.2402 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925   -1.0486   -0.3296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630    1.0585    0.5090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330    1.1629   -0.0721 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -0.0897   -0.4185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6201   -1.2242    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627    0.8949   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.0660   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.2446   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4237   -2.1976   -0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156   -1.2646    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    1.9195   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594    1.5806    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    1.0193   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1366   -0.9660   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12856

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DZLNHFMRPBPULJ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)C1CSCN1

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)

> <INCHI_KEY>
DZLNHFMRPBPULJ-UHFFFAOYSA-N

> <FORMULA>
C4H7NO2S

> <MOLECULAR_WEIGHT>
133.17

> <EXACT_MASS>
133.019749643

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.465868541265749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-2.682584780794309

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.591570198009271

> <JCHEM_PKA_STRONGEST_BASIC>
7.699494899219355

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
30.8241

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-thioproline

> <JCHEM_VEBER_RULE>
0

$$$$