Mrv0541 05041409532D          

  9  9  0  0  1  0            999 V2000
    1.2352    0.6294    0.0000 C   0  0  0  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
    0.5678    1.1143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  3  4  1  6  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02846

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02846

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02664

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-thioproline

> <SYNONYMS>
(4R)-4-Thiazolidinecarboxylic acid; (R)-(-)-4-Thiazolidinecarboxylic acid; (R)-4-Thiazolidinecarboxylic acid; 4-thiaproline; L-thiaproline; L-Thiazolidine-4-carboxylic acid; Thiazolidinecarboxylic acid; γ-thioproline

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