53015573
  -OEChem-05062409242D

 37 38  0     1  0  0  0  0  0999 V2000
    8.9561    1.5346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -0.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -0.5347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4730    0.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0712    1.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3246   -1.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9374   -2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5645   -1.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 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
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53015573

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
361

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgQQAAAADCjF2ASywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLglZGEIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N2O2S/c1-4-9(2)15-14(18)10-5-6-12-11(7-10)16(3)13(17)8-19-12/h5-7,9H,4,8H2,1-3H3,(H,15,18)

> <PUBCHEM_IUPAC_INCHIKEY>
NRZXHRSNXBKOLU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
278.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
278.37

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

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

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.10889899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  8
14  15  8
6  12  3
8  10  8
8  11  8
9  11  8
9  14  8

$$$$