3458885
 OpenBabel05082101102D

 19 19  0  0  1  0  0  0  0  0999 V2000
    3.9030    2.1744    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2120    1.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276    1.4755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839    0.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220    0.6864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7784    1.4755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -0.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9678    2.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965    2.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -0.2818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.9721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3458885

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
67.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAABgAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHAQAAAAAAADFQASAAAMAAAwAAAAAAAAAAABAABAAAAAIAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-thiazolidin-3-ylethanethiol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(3-thiazolidinyl)ethanethiol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1,3-thiazolidin-3-yl)ethanethiol

>  <PUBCHEM_IUPAC_NAME>
2-(1,3-thiazolidin-3-yl)ethanethiol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1,3-thiazolidin-3-yl)ethanethiol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-thiazolidin-3-ylethanethiol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H11NS2/c7-3-1-6-2-4-8-5-6/h7H,1-5H2

>  <PUBCHEM_IUPAC_INCHIKEY>
QZSFSYKRUWBUHJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.1

>  <PUBCHEM_EXACT_MASS>
149.033292

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H11NS2

>  <PUBCHEM_MOLECULAR_WEIGHT>
149.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CSCN1CCS

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CSCN1CCS

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
149.033292

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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

$$$$
