69761126
  -OEChem-04192423542D

 27 27  0     1  0  0  0  0  0999 V2000
    4.3913   -0.1796    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    1.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -0.1796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.4081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0823   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0334   -1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4759   -1.2596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471   -1.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836    0.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    1.4890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    1.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623   -2.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -2.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7023   -2.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -2.0294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6230   -1.6313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2250   -0.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    1.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    1.0478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    0.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    1.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  1  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  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
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69761126

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADAjBwAQCCALAAggIAACQCAAAAABAABAAAIGIAAACABAgACAEQAAEEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-ethyl-5,5-dimethyl-thiazolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-ethyl-5,5-dimethyl-2-thiazolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-ethyl-5,5-dimethyl-1,3-thiazolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-ethyl-5,5-dimethyl-thiazolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H15NO2S/c1-4-8(6(10)11)9-5-7(2,3)12-8/h9H,4-5H2,1-3H3,(H,10,11)/t8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WMPIZBOKYWLVLH-QMMMGPOBSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
189.08234989

> <PUBCHEM_MOLECULAR_FORMULA>
C8H15NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
189.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(NCC(S1)(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@]1(NCC(S1)(C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.08234989

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
6  8  5

$$$$