54685821
  -OEChem-05112419252D

 37 39  0     1  0  0  0  0  0999 V2000
    5.5321   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321   -2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.8100    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  6  1  0  0  0  0
  1  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 32  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54685821

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQQSAAADAyB2AQywILAAgKIAiVSUHDCAAAhIgAIiAAIbMgIJiLAkZGEcAhm1AHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-1-methyl-2,2-dioxo-N-phenyl-2lambda6,1-benzothiazine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-1-methyl-2,2-dioxo-N-phenyl-2lambda6,1-benzothiazine-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-1-methyl-2,2-dioxo-<I>N</I>-phenyl-2&lambda;<SUP>6</SUP>,1-benzothiazine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-1-methyl-2,2-dioxo-N-phenyl-2lambda6,1-benzothiazine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-4-oxidanyl-2,2-bis(oxidanylidene)-N-phenyl-2lambda6,1-benzothiazine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-2,2-diketo-1-methyl-N-phenyl-2lambda6,1-benzothiazine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2O4S/c1-18-13-10-6-5-9-12(13)14(19)15(23(18,21)22)16(20)17-11-7-3-2-4-8-11/h2-10,19H,1H3,(H,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
CLKKWQOKQDVKQN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
330.06742811

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=C(S1(=O)=O)C(=O)NC3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=C(S1(=O)=O)C(=O)NC3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
95.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.06742811

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  14  8
13  16  8
14  17  8
16  17  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
8  10  8
8  13  8

$$$$