68134
  -OEChem-05102419362D

 29 28  0     1  0  0  0  0  0999 V2000
    4.2690   -0.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    2.5600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  9  7  1  1  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
 10  8  1  6  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68134

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAggIAACQCAAAAQAAABAAAIGAAAACAAAgAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14N2O4S2/c8-4(6(10)11)1-14-3-15-2-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JMQMNWIBUCGUDO-WHFBIAKZSA-N

> <PUBCHEM_XLOGP3_AA>
-5.6

> <PUBCHEM_EXACT_MASS>
254.03949928

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
254.3

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

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

> <PUBCHEM_CACTVS_TPSA>
177

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.03949928

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  5
10  8  6

$$$$