656604
  -OEChem-04192402092D

 26 25  0     1  0  0  0  0  0999 V2000
    2.5369   -1.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    0.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    0.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -2.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  2  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  2  0  0  0  0
  8  6  1  1  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
656604

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
218

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADCjFwASCCALAAgQIAAGQGAAAAAAAAAAAAIGIAAACAAAAACAEQAAAFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[(2-methyl-2-sulfanyl-propanoyl)amino]-3-sulfanyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-3-mercapto-2-[(2-mercapto-2-methyl-1-oxopropyl)amino]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2-[(2-methyl-2-sulfanyl-propanoyl)amino]-3-sulfanyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-3-mercapto-2-[(2-mercapto-2-methyl-propanoyl)amino]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VUAFHZCUKUDDBC-BYPYZUCNSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
223.03368562

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13NO3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
223.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(=O)NC(CS)C(=O)O)S

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C(=O)N[C@@H](CS)C(=O)O)S

> <PUBCHEM_CACTVS_TPSA>
68.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
223.03368562

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
8  6  5

$$$$