308099
  -OEChem-04242402492D

 24 24  0     1  0  0  0  0  0999 V2000
    5.5929    1.1191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896    0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019    0.1681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2839    0.1681    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4897   -0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    0.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -1.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324   -0.9128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6606   -1.2370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    1.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445   -0.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4426    0.6687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6614    1.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5490   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1008   -0.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194    0.0802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  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
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
308099

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
174

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAACQCAAAAABAABAAAIGIAAACAAAgACAEQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-2-methyl-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-2-methyl-4-thiazolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-2-methyl-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H13NO2S/c1-3-7(2)8-5(4-11-7)6(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
HKDAFCRJEPXVCP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
175.06669983

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
175.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(NC(CS1)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1(NC(CS1)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.06669983

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5  9  3
6  11  3

$$$$