25181200
  -OEChem-04262403192D

 28 30  0     0  0  0  0  0  0999 V2000
    4.6783   -0.3833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    0.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.8476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3 19  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25181200

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHgQASAAADAiB2AAwyYIAAgCIAiXSWACCABAlAgAIiBkAbMgIJjLAlZGEcQhkxAHI2Ye8yCCOAAAAQAAEAAAAAACAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-(3-oxo-1,2-benzothiazol-2-yl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-oxidanylidene-1,2-benzothiazol-2-yl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-keto-1,2-benzothiazol-2-yl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9NO3S/c16-13-11-6-1-2-7-12(11)19-15(13)10-5-3-4-9(8-10)14(17)18/h1-8H,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
MDFQVMLKYIJOSR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
271.03031432

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
271.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=CC(=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)N(S2)C3=CC=CC(=C3)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
82.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.03031432

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  5  8
1  7  8
10  14  8
11  15  8
12  16  8
13  17  8
14  18  8
15  16  8
17  18  8
5  9  8
6  11  8
6  7  8
6  9  8
7  12  8
8  10  8
8  13  8

$$$$