64791
  -OEChem-05122415542D

 17 18  0     0  0  0  0  0  0999 V2000
    6.2619    0.0005    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8042    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -1.3906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -1.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64791

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
334

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMABAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgQAUAAADACB2AAwAYAAAAKIAiFSEHDCABAkAAAIiBkABMgIIDKAlRGAIQBggAAIiYcYiACOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-bromanyl-1,1-bis(oxidanylidene)-1,2-benzothiazol-3-one

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H4BrNO3S/c8-9-7(10)5-3-1-2-4-6(5)13(9,11)12/h1-4H

> <PUBCHEM_IUPAC_INCHIKEY>
QRADPXNAURXMSB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
260.90953

> <PUBCHEM_MOLECULAR_FORMULA>
C7H4BrNO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
262.08

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)Br

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.90953

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
10  12  8
11  13  8
12  13  8
7  10  8
7  8  8
8  11  8

$$$$