6973609
  -OEChem-10051720033D

 15 15  0     1  0  0  0  0  0999 V2000
   -2.3500   -0.8694   -0.1137 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    1.1448   -0.1654 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1390   -0.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    1.1626   -0.1217 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0887    0.0136    0.4439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5745   -1.2325   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1444    0.9122    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5459    0.0077    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.0754    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4804    1.2544   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091    2.0519    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -1.4521   -1.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -2.1155    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195    1.2462    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843    1.4778   -0.7065 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
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  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 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB02846

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CSCN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
DZLNHFMRPBPULJ-VKHMYHEASA-N

> <FORMULA>
C4H7NO2S

> <MOLECULAR_WEIGHT>
133.169

> <EXACT_MASS>
133.019749163

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02233542109698572

> <JCHEM_AVERAGE_POLARIZABILITY>
12.465868541265749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-2.682584780794309

> <ALOGPS_LOGS>
-0.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$