Mrv0541 02231215362D          

 10 10  0  0  1  0            999 V2000
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01635

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB01635

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00133

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,2-Dimethylthiazolidine-4-Carboxylic Acid;(Dmt)Thiazolidine

$$$$