57812803
  -OEChem-04262406422D

 34 34  0     1  0  0  0  0  0999 V2000
    8.7603   -0.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690    0.7694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812    1.5784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5336    0.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703   -3.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    1.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8690   -2.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    2.9874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423   -0.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    3.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9513    0.0649    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4513   -1.4739    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4513   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635    0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5391    0.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8635   -2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1989    2.2829    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2044    2.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389   -1.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526   -0.3313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3865   -2.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0578   -1.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    1.1457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1926    1.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294    1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    0.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    2.7845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8980    1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9058   -3.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412    3.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    3.2613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 20  1  0  0  0  0
  8 34  1  0  0  0  0
  9 20  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 19  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57812803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABgAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACALAAggIAACQCAAAAABAABAAAIGIAAACAAAgACAAQAAAEACwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(2-amino-2-carboxy-ethyl)disulfanyl]methyl]thiazolidine-2,4-dicarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(2-amino-2-carboxyethyl)disulfanyl]methyl]thiazolidine-2,4-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(2-amino-2-carboxyethyl)disulfanyl]methyl]-1,3-thiazolidine-2,4-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(2-amino-2-carboxyethyl)disulfanyl]methyl]-1,3-thiazolidine-2,4-dicarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(2-azanyl-3-oxidanyl-3-oxidanylidene-propyl)disulfanyl]methyl]-1,3-thiazolidine-2,4-dicarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(2-amino-2-carboxy-ethyl)disulfanyl]methyl]thiazolidine-2,4-dicarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N2O6S3/c10-4(6(12)13)1-19-20-3-9(8(16)17)11-5(2-18-9)7(14)15/h4-5,11H,1-3,10H2,(H,12,13)(H,14,15)(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
QRNPBZFVOALFQP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-5.8

> <PUBCHEM_EXACT_MASS>
342.00139969

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N2O6S3

> <PUBCHEM_MOLECULAR_WEIGHT>
342.4

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

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

> <PUBCHEM_CACTVS_TPSA>
226

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.00139969

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
19  11  3
12  15  3
13  17  3

$$$$