39800
  -OEChem-05092411382D

 12 12  0     0  0  0  0  0  0999 V2000
    4.5691    0.3184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -1.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -1.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39800

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
121

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIABAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgQAQAAACACFwASCAAIAAACIACFSEACAAAAAAAAIAAAIAEAAAAAAAAAAAAAAAgAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylisothiazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-isothiazolone

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-4-isothiazolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BEGLCMHJXHIJLR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0

> <PUBCHEM_EXACT_MASS>
115.00918496

> <PUBCHEM_MOLECULAR_FORMULA>
C4H5NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
115.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)C=CS1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)C=CS1

> <PUBCHEM_CACTVS_TPSA>
45.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
115.00918496

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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  7  8
3  4  8
4  6  8
6  7  8

$$$$