59881069
  -OEChem-05032416482D

 23 23  0     1  0  0  0  0  0999 V2000
    6.4150    1.3368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    0.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3064   -0.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9051   -1.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150   -0.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    0.3858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7240    0.3858    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4150    1.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550    0.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3118   -0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090   -0.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798    1.9534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8086    1.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150   -0.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6664   -0.3050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4460   -0.4707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8667    0.1051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2648    0.8864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4835    1.2844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6708   -0.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59881069

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
188

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQDAAACCjlwAaCCALAAggIAACQCAAAAABAABAAAIGIAAACAAAgACAAQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(hydroperoxymethyl)-2-methyl-thiazolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(hydroperoxymethyl)-2-methyl-2-thiazolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(hydroperoxymethyl)-2-methyl-1,3-thiazolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
4-(hydroperoxymethyl)-2-methyl-1,3-thiazolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(dioxidanylmethyl)-2-methyl-1,3-thiazolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(hydroperoxymethyl)-2-methyl-thiazolidine-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11NO4S/c1-6(5(8)9)7-4(2-11-10)3-12-6/h4,7,10H,2-3H2,1H3,(H,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
WJDHTGKZYWRBRD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.7

> <PUBCHEM_EXACT_MASS>
193.04087901

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
193.22

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(NC(CS1)COO)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
193.04087901

> <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  10  3
8  11  3

$$$$