17520
  -OEChem-05072408382D

 15 16  0     0  0  0  0  0  0999 V2000
    4.6783   -1.1824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17520

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
160

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgQQQAAADACB2AAwAYBAAACIAiFSEACCABAkAAAIiBkABMgIIDKAlRGAIQBggAAIiYcYiACOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,2-benzothiazol-3-one

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
DMSMPAJRVJJAGA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
151.00918496

> <PUBCHEM_MOLECULAR_FORMULA>
C7H5NOS

> <PUBCHEM_MOLECULAR_WEIGHT>
151.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)NS2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)NS2

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
151.00918496

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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  5  8
3  6  8
4  5  8
4  6  8
4  7  8
5  8  8
7  9  8
8  10  8
9  10  8

$$$$