96917
  -OEChem-05062423262D

  9  9  0     0  0  0  0  0  0999 V2000
    4.5691    0.1284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
96917

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
99

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBCIABAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgQQQAAACACFwACAAABAAACIACFSEACAAAAAAAAIAAAAAEAAAAAAAAAAAAAAEAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isothiazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-isothiazolone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2-thiazol-3-one

> <PUBCHEM_IUPAC_NAME>
1,2-thiazol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-thiazol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-isothiazolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H3NOS/c5-3-1-2-6-4-3/h1-2H,(H,4,5)

> <PUBCHEM_IUPAC_INCHIKEY>
MGIYRDNGCNKGJU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
100.99353489

> <PUBCHEM_MOLECULAR_FORMULA>
C3H3NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
101.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CSNC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CSNC1=O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
100.99353489

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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  3  8
1  6  8
3  4  8
4  5  8
5  6  8

$$$$