68839726
  -OEChem-05102419142D

 36 39  0     0  0  0  0  0  0999 V2000
    4.6660   -1.6270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660   -2.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -2.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   -0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241    1.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301    1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.2816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169   -0.7816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.4599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169    2.5276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4659    0.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4659    1.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 18  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 22  2  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 21  1  0  0  0  0
 18 28  1  0  0  0  0
 19 23  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  2  0  0  0  0
 23 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68839726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
719

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgQQCAAADAyF2ACwwYLAAgqIAiVSUHDCAAAhKhAIiB0AbMgIJirg0ZGEcAhm1AHI2QeQwCAOAAAAAAACAQAAAAAAAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1,1-dioxo-4H-1lambda6,4-benzothiazin-3-yl)-4-hydroxy-1H-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1,1-dioxo-4H-1lambda6,4-benzothiazin-3-yl)-4-hydroxy-1H-quinolin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1,1-dioxo-4<I>H</I>-1&lambda;<SUP>6</SUP>,4-benzothiazin-3-yl)-4-hydroxy-1<I>H</I>-quinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3-(1,1-dioxo-4H-1lambda6,4-benzothiazin-3-yl)-4-hydroxy-1H-quinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[1,1-bis(oxidanylidene)-4H-1lambda6,4-benzothiazin-3-yl]-4-oxidanyl-1H-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1,1-diketo-4H-1lambda6,4-benzothiazin-3-yl)-4-hydroxy-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12N2O4S/c20-16-10-5-1-2-6-11(10)19-17(21)15(16)13-9-24(22,23)14-8-4-3-7-12(14)18-13/h1-9,18H,(H2,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
WZUVVXMXOIRLKN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
340.05177804

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=C(C(=O)N2)C3=CS(=O)(=O)C4=CC=CC=C4N3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=C(C(=O)N2)C3=CS(=O)(=O)C4=CC=CC=C4N3)O

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.05177804

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  13  8
10  16  8
11  18  8
13  14  8
14  15  8
14  19  8
15  22  8
17  20  8
18  21  8
19  23  8
20  21  8
22  24  8
23  24  8
7  15  8
7  16  8
9  11  8
9  17  8

$$$$