69002451
  -OEChem-05072413202D

 42 42  0     1  0  0  0  0  0999 V2000
    3.5929    2.2617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929    7.1399    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    1.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    6.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    0.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    0.7228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    5.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9019    6.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839    1.3106    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2839    6.1889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5929    2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    7.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    1.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897    5.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    6.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    5.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    0.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1869    5.5765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    0.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    4.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    2.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    2.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    7.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    7.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9881    0.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445    1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426    1.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    2.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9881    5.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    4.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913    5.7443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445    5.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426    6.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6614    7.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 19  1  0  0  0  0
  3 41  1  0  0  0  0
  4 20  1  0  0  0  0
  4 42  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  6  0  0  0
 12 22  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69002451

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
158

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABgAAAAAAAAAAAAAAAAAWLAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAACQCAAAAABAABAAAIGIAAACAAAgACAAQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethylthiazolidine-4-carboxylic acid;(4R)-2,2-dimethylthiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethyl-4-thiazolidinecarboxylic acid;(4R)-2,2-dimethyl-4-thiazolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid;(4<I>R</I>)-2,2-dimethyl-1,3-thiazolidine-4-carboxylic acid

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylthiazolidine-4-carboxylic acid;(4R)-2,2-dimethylthiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H11NO2S/c2*1-6(2)7-4(3-10-6)5(8)9/h2*4,7H,3H2,1-2H3,(H,8,9)/t4-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
VOIKNDXUPOKICO-WCCKRBBISA-N

> <PUBCHEM_EXACT_MASS>
322.10209953

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(NC(CS1)C(=O)O)C.CC1(NC(CS1)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(N[C@@H](CS1)C(=O)O)C.CC1(NC(CS1)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.10209953

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  3
12  20  6

$$$$