57205512
  -OEChem-05062417102D

 33 33  0     1  0  0  0  0  0999 V2000
    5.0576    0.7736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0544    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0119   -0.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    1.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -0.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486   -0.1774    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3667   -0.1774    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3177   -0.4865    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0576    1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1066    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5256   -1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976   -0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0609    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767   -1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -0.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636   -0.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -1.3852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074   -0.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776    1.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    2.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    1.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    1.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150    0.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9060   -1.4862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393   -2.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851   -2.3633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663   -1.9652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683   -1.1840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4727    0.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 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
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57205512

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADSjFwASCCALAAggIAACQCAAAAABAABAAAIGIAAACABgggCAEQAAGEACwAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-carboxypropyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1-carboxypropyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,5-dimethyl-2-(1-oxidanyl-1-oxidanylidene-butan-2-yl)-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-carboxypropyl)-5,5-dimethyl-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H17NO4S/c1-4-5(8(12)13)7-11-6(9(14)15)10(2,3)16-7/h5-7,11H,4H2,1-3H3,(H,12,13)(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
HMEUAJLNXNOHIT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
247.08782920

> <PUBCHEM_MOLECULAR_FORMULA>
C10H17NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
247.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1NC(C(S1)(C)C)C(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1NC(C(S1)(C)C)C(=O)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.08782920

> <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  13  3
9  6  3
8  14  3

$$$$