53015563
  -OEChem-05102422562D

 34 35  0     0  0  0  0  0  0999 V2000
    8.0901    1.5346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.5347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070    0.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052    1.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586   -1.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0714   -2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6985   -1.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53015563

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgQQAAAADCjF2ASywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLglZGEIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-isopropyl-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-3-oxo-N-propan-2-yl-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-3-oxo-<I>N</I>-propan-2-yl-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-methyl-3-oxo-N-propan-2-yl-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-3-oxidanylidene-N-propan-2-yl-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-isopropyl-3-keto-4-methyl-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N2O2S/c1-8(2)14-13(17)9-4-5-11-10(6-9)15(3)12(16)7-18-11/h4-6,8H,7H2,1-3H3,(H,14,17)

> <PUBCHEM_IUPAC_INCHIKEY>
HJAQSFHUEALMBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
264.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
264.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NC(=O)C1=CC2=C(C=C1)SCC(=O)N2C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NC(=O)C1=CC2=C(C=C1)SCC(=O)N2C

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.09324893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
13  14  8
6  10  8
6  7  8
7  13  8
8  10  8
8  14  8

$$$$