439258
  -OEChem-05302104222D

 28 27  0     1  0  0  0  0  0999 V2000
    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
    2.0000   -1.8450    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
    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   -0.8450    0.0000 C   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
    4.5981   -0.3450    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
    5.4641    2.1550    0.0000 C   0  0  1  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
    3.5200   -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
    3.7320   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.2373    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
    5.4641    2.7750    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 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  9  6  1  6  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
 12  7  1  6  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439258

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACABAAggIAACQCAAAAAAAABAAAIGAAAACABAgAAAAQAAEEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-4-[(2R)-2-amino-2-carboxy-ethyl]sulfanyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-4-[[(2R)-2-amino-2-carboxyethyl]thio]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-4-[(2<I>R</I>)-2-amino-2-carboxyethyl]sulfanylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-4-[(2R)-2-amino-2-carboxyethyl]sulfanylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-4-[(2R)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-4-[[(2R)-2-amino-2-carboxy-ethyl]thio]butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ILRYLPWNYFXEMH-WHFBIAKZSA-N

> <PUBCHEM_XLOGP3_AA>
-6

> <PUBCHEM_EXACT_MASS>
222.06742811

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
222.26

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

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

> <PUBCHEM_CACTVS_TPSA>
152

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.06742811

> <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  6  6
12  7  6

$$$$
