14466463
  -OEChem-04182422322D

 25 25  0     1  0  0  0  0  0999 V2000
    5.0576    0.7149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609    0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -0.8239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -0.2362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3667   -0.2362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0576    1.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3177   -0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -0.8485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8051    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -1.4439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    1.7149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    2.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    1.7149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    1.6136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    1.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    0.4343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -1.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8063   -0.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505   -0.0676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  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 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14466463

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
195

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADCjlwAaCCALAAggIAACQCAAAAABAABAAAIGIAAACEBAgACAEQAAEEACwAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hydroxymethyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(hydroxymethyl)-5,5-dimethyl-4-thiazolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(hydroxymethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(hydroxymethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,5-dimethyl-2-methylol-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H13NO3S/c1-7(2)5(6(10)11)8-4(3-9)12-7/h4-5,8-9H,3H2,1-2H3,(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
IUDYPSDWEFGLQG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.3

> <PUBCHEM_EXACT_MASS>
191.06161445

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
191.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(NC(S1)CO)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(NC(S1)CO)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
94.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.06161445

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  12  3
8  11  3

$$$$