4472502
  -OEChem-05201301062D

 31 31  0     1  0  0  0  0  0999 V2000
    5.4150    1.0768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8830   -1.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960   -1.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182    0.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197    1.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150   -0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150    1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240    0.1258    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1060    0.1258    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1550   -0.1832    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4150    2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661    1.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751   -0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470   -1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8210   -0.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090   -0.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150   -1.0820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157   -0.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0350    2.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4150    2.6968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7950    2.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5577    0.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9557    1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    1.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333   -1.7753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667   -1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727   -1.3530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -2.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4472502

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
306

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADSjlwAaCCALAAggIAACQCAAAAABAABAAAIGIAAACEBwgACAEQAAHMACwAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-carboxy-2-hydroxy-ethyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-carboxy-2-hydroxyethyl)-5,5-dimethyl-4-thiazolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(1-carboxy-2-hydroxyethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-carboxy-2-hydroxy-ethyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H15NO5S/c1-9(2)5(8(14)15)10-6(16-9)4(3-11)7(12)13/h4-6,10-11H,3H2,1-2H3,(H,12,13)(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
NVIIKEPLEZSMNU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.8

> <PUBCHEM_EXACT_MASS>
249.067094

> <PUBCHEM_MOLECULAR_FORMULA>
C9H15NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
249.2841

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(NC(S1)C(CO)C(=O)O)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(NC(S1)C(CO)C(=O)O)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.067094

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
10  1  3
11  15  3
9  14  3

$$$$