6920201
  -OEChem-10051719393D

 21 21  0     1  0  0  0  0  0999 V2000
    1.4211    1.6192   -0.1008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999   -1.4906   -0.1581 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9079    0.7123   -0.0481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518   -0.8009   -0.1286 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7161   -0.1766   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    0.1171    0.4294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3832    1.4849   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -0.5597    1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668   -0.6471   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048   -0.2588    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184   -1.7194    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -0.9794   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    0.0927    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096    1.5936   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8278    2.2929    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256   -0.1073    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -0.2477    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -1.6460    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896   -1.7364   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164   -0.3869   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -0.2056   -1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  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
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB01635

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)N[C@@H](CS1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO2S/c1-6(2)7-4(3-10-6)5(8)9/h4,7H,3H2,1-2H3,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
OCQICQZUUHJWGZ-BYPYZUCNSA-N

> <FORMULA>
C6H11NO2S

> <MOLECULAR_WEIGHT>
161.222

> <EXACT_MASS>
161.051049291

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.014465755079703713

> <JCHEM_AVERAGE_POLARIZABILITY>
15.902198667756167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.34

> <JCHEM_LOGP>
-2.0393703278847175

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9680617903592497

> <JCHEM_PKA_STRONGEST_BASIC>
7.753295025301861

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
40.501400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$