71442958
  -OEChem-04252410402D

 33 33  0     1  0  0  0  0  0999 V2000
    5.5929    0.5654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472   -0.3346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -1.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9356    0.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7766    1.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -0.9734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4493   -0.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -0.3857    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2839   -0.3857    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8530   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2903    0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2413    0.0255    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9845    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9989   -0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1869   -0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5619   -1.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3415   -1.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -1.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    1.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    0.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8872    0.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075    0.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5814    0.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8017    0.7163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7806   -0.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0389   -1.1442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9885   -1.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3963    0.8005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71442958

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABgAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACALAAggIAACQCAAAAABAABAAAIGIAAACAAAgACAEQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(2-amino-2-carboxy-ethyl)sulfanylethyl]thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[(2-amino-2-carboxyethyl)thio]ethyl]-4-thiazolidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(2-amino-2-carboxyethyl)sulfanylethyl]-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-(2-amino-2-carboxyethyl)sulfanylethyl]-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(2-azanyl-3-oxidanyl-3-oxidanylidene-propyl)sulfanylethyl]-1,3-thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[(2-amino-2-carboxy-ethyl)thio]ethyl]thiazolidine-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16N2O4S2/c10-5(8(12)13)3-16-2-1-7-11-6(4-17-7)9(14)15/h5-7,11H,1-4,10H2,(H,12,13)(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
OSDDAQIJQMJYLD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-4.9

> <PUBCHEM_EXACT_MASS>
280.05514934

> <PUBCHEM_MOLECULAR_FORMULA>
C9H16N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
280.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(NC(S1)CCSCC(C(=O)O)N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(NC(S1)CCSCC(C(=O)O)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.05514934

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  14  3
16  8  3
9  11  3

$$$$