439498
  -OEChem-05302104222D

 21 20  0     1  0  0  0  0  0999 V2000
    7.7331    1.1900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  7  6  1  6  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439498

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
162

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASACALAAgQIAAGQGAAAAAAAAAAAAIGIAAACQAAAACAUAAAAFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZUKPVRWZDMRIEO-VKHMYHEASA-N

> <PUBCHEM_XLOGP3_AA>
-3.7

> <PUBCHEM_EXACT_MASS>
178.04121336

> <PUBCHEM_MOLECULAR_FORMULA>
C5H10N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
178.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)NCC(=O)O)N)S

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

> <PUBCHEM_CACTVS_TPSA>
93.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.04121336

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
7  6  6

$$$$
