28214072
  -OEChem-05062400542D

 24 24  0     1  0  0  0  0  0999 V2000
    5.0032    1.1191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5282    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5352   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032   -0.4197    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.3122    0.1681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6942    0.1681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2633   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092   -0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676   -0.9213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5972   -0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    1.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213    0.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    0.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    0.9889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8648   -1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -1.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0776   -0.9902    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
  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
  4 14  1  0  0  0  0
  5  7  1  1  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  6  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
28214072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
155

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQAAAADSjFwASCCALAAAgIAACQCAAAAABAABAAAIGIAAACAAAgACAEAAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,4R)-2-isopropylthiazolidin-3-ium-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4R)-2-propan-2-yl-4-thiazolidin-3-iumcarboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,4<I>R</I>)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
(2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4R)-2-isopropylthiazolidin-3-ium-4-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H13NO2S/c1-4(2)6-8-5(3-11-6)7(9)10/h4-6,8H,3H2,1-2H3,(H,9,10)/t5-,6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MZCNGVXYLYQSTG-WDSKDSINSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
175.06669983

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
175.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1[NH2+]C(CS1)C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@H]1[NH2+][C@@H](CS1)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
82

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.06669983

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
5  7  5
6  11  6

$$$$