5195062
  -OEChem-06282409282D

 21 20  0     0  0  0  0  0  0999 V2000
    6.0010    0.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4400    0.0000 N   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
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5195062

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
99.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACADFwASACABAAgAIAACQCAAAAAAAAAAAAIEAAAAAAAAAAAAAQAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-aminoethyldisulfanyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-aminoethyldisulfanyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-aminoethyldisulfanyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(2-aminoethyldisulfanyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-azanylethyldisulfanyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-aminoethyldisulfanyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H11NO2S2/c6-2-4-10-9-3-1-5(7)8/h1-4,6H2,(H,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
HMMFDEBVQNRZLJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.8

> <PUBCHEM_EXACT_MASS>
181.02312094

> <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
181.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CSSCCN)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CSSCCN)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
181.02312094

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$
