520108
  -OEChem-11232513102D

 13 13  0     0  0  0  0  0  0999 V2000
    2.8090   -0.4197    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.1191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706   -1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -1.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835   -0.9902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520108

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
105

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgQAAAAACATFwgSugRIIEAisAJA3RAAA8KBTCjhIQAy4IAAAAAAgACAEAAAAAACgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-thiazol-2-ylethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-thiazolyl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1,3-thiazol-2-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(1,3-thiazol-2-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1,3-thiazol-2-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-thiazol-2-ylethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H5NOS/c1-4(7)5-6-2-3-8-5/h2-3H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MOMFXATYAINJML-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
127.00918496

> <PUBCHEM_MOLECULAR_FORMULA>
C5H5NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
127.17

> <PUBCHEM_SMILES>
CC(=O)C1=NC=CS1

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(=O)C1=NC=CS1

> <PUBCHEM_CACTVS_TPSA>
58.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
127.00918496

> <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

> <PUBCHEM_BONDANNOTATIONS>
1  4  8
1  7  8
3  4  8
3  8  8
7  8  8

$$$$
