6058
  -OEChem-01250809502D

 11 10  0     0  0  0  0  0  0999 V2000
    5.1350    0.5600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6058

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
10

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQQAAAAAADFQASAAABAAAQAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoethanethiol

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminoethanethiol

> <PUBCHEM_IUPAC_NAME>
2-aminoethanethiol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-aminoethanethiol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethanethiol

> <PUBCHEM_NIST_INCHI>
InChI=1/C2H7NS/c3-1-2-4/h4H,1-3H2

> <PUBCHEM_CACTVS_XLOGP>
0.1

> <PUBCHEM_EXACT_MASS>
77.02992

> <PUBCHEM_MOLECULAR_FORMULA>
C2H7NS

> <PUBCHEM_MOLECULAR_WEIGHT>
77.14868

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CS)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CS)N

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
77.02992

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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_SUBSTANCE_ID>
11495569

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemBank

> <PUBCHEM_EXT_DATASOURCE_REGID>
Spectrum_001755

> <PUBCHEM_SUBSTANCE_SYNONYM>
Spectrum_001755

> <PUBCHEM_XREF_EXT_ID>
Spectrum_001755

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chembank.broad.harvard.edu

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chembank.broad.harvard.edu/chemistry/viewMolecule.htm?cbid=1001282

> <PUBCHEM_CID_ASSOCIATIONS>
6058  1

$$$$