33344
  -OEChem-04262413372D

 12 12  0     0  0  0  0  0  0999 V2000
    4.8479    1.6739    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.0861    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    1.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  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
M  END
> <PUBCHEM_COMPOUND_CID>
33344

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
156

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIABEAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgYAQAAACAKBwAQCAAIAAACIACFSEACAAAAAAAAAAAAIAEAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-chloro-2-methyl-isothiazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-2-methyl-3-isothiazolone

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DHNRXBZYEKSXIM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
148.9702126

> <PUBCHEM_MOLECULAR_FORMULA>
C4H4ClNOS

> <PUBCHEM_MOLECULAR_WEIGHT>
149.60

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)C=C(S1)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)C=C(S1)Cl

> <PUBCHEM_CACTVS_TPSA>
45.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
148.9702126

> <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>
2  4  8
2  8  8
4  5  8
5  7  8
7  8  8

$$$$