72390
  -OEChem-10051722423D

 14 14  0     1  0  0  0  0  0999 V2000
    1.3897   -1.1444    0.9052 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    0.0080   -0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6724    0.9523   -0.0525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    1.1688    0.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577    0.4697   -0.9079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5687   -0.4095   -0.7145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0769   -1.6732   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555    0.2769   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512    0.3513    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066   -0.6130   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -2.1357    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -2.4077   -0.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    1.2514   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    0.4950    0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12224

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)[C@@H]1CSC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1

> <INCHI_KEY>
BMLMGCPTLHPWPY-REOHCLBHSA-N

> <FORMULA>
C4H5NO3S

> <MOLECULAR_WEIGHT>
147.15

> <EXACT_MASS>
146.999014199

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
12.451974602399229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
-0.17396239100000008

> <ALOGPS_LOGS>
-0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.574215773399377

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.192525714763458

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
31.346

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-2-oxo-1,3-thiazolidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$