5326969
  -OEChem-05092413152D

 26 25  0     1  0  0  0  0  0999 V2000
    3.7320   -1.1900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  2  0  0  0  0
  8  6  1  6  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  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
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5326969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAgQIAAGQGAAAAAAAAAAAAIGIAAACQAAAACAUAAAAFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]acetic acid

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

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

> <PUBCHEM_IUPAC_NAME>
2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(2R)-2-acetamido-3-sulfanyl-propanoyl]amino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(2R)-2-acetamido-3-mercapto-propanoyl]amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H12N2O4S/c1-4(10)9-5(3-14)7(13)8-2-6(11)12/h5,14H,2-3H2,1H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XCJSVWUDPJQDTK-YFKPBYRVSA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
220.05177804

> <PUBCHEM_MOLECULAR_FORMULA>
C7H12N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
220.25

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

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

> <PUBCHEM_CACTVS_TPSA>
96.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.05177804

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  6

$$$$