67678
  -OEChem-06282409282D

 26 25  0     1  0  0  0  0  0999 V2000
    4.5981   -0.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  9  7  1  6  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
 10  8  1  6  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67678

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
192

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAgAIAACQCAAAAAAAAAAAAIGAAAACAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxy-ethyl]disulfanyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-amino-3-[[(2<I>R</I>)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-azanyl-3-[[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]disulfanyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxy-ethyl]disulfanyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LEVWYRKDKASIDU-IMJSIDKUSA-N

> <PUBCHEM_XLOGP3_AA>
-6.3

> <PUBCHEM_EXACT_MASS>
240.02384922

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
240.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)SSCC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
177

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.02384922

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
9  7  6
10  8  6

$$$$
