448697
  -OEChem-04232416212D

 31 31  0     1  0  0  0  0  0999 V2000
    5.0576    1.0768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.1614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767   -1.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    0.4859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119    0.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    1.4640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    0.1258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3667    0.1258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3177   -0.1832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0576    2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    1.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5256   -1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -0.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -0.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -1.0820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074   -0.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    2.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    2.6968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    2.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    1.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    0.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9060   -1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393   -1.7753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6056   -2.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    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  1  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  1  0  0  0
 11 15  1  6  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>
448697

> <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>
(2R,4S)-2-[(1S)-1-carboxy-2-hydroxy-ethyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,4<I>S</I>)-2-[(1<I>S</I>)-1-carboxy-2-hydroxyethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,4S)-2-[(1S)-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)/t4-,5+,6-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NVIIKEPLEZSMNU-NGJCXOISSA-N

> <PUBCHEM_XLOGP3_AA>
-2.8

> <PUBCHEM_EXACT_MASS>
249.06709375

> <PUBCHEM_MOLECULAR_FORMULA>
C9H15NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
249.29

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N[C@H](S1)[C@@H](CO)C(=O)O)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.06709375

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10  18  5
11  15  6
9  14  5

$$$$