6058
  -OEChem-05112406112D

 11 10  0     0  0  0  0  0  0999 V2000
    2.5369    0.5600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    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
    4.6675    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    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_CID>
6058

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
10

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQQAAAAAADFQASAAABAAAQAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoethanethiol

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminoethanethiol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-aminoethanethiol

> <PUBCHEM_IUPAC_NAME>
2-aminoethanethiol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylethanethiol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethanethiol

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

> <PUBCHEM_IUPAC_INCHIKEY>
UFULAYFCSOUIOV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
77.02992040

> <PUBCHEM_MOLECULAR_FORMULA>
C2H7NS

> <PUBCHEM_MOLECULAR_WEIGHT>
77.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CS)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CS)N

> <PUBCHEM_CACTVS_TPSA>
27

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
77.02992040

> <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_COORDINATE_TYPE>
1
5
255

$$$$