56297608
  -OEChem-04252423072D

 52 54  0     1  0  0  0  0  0999 V2000
   10.6882    2.5173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4827    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    0.4480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9827    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    2.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810   -0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2051    1.8974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8033    2.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 16  2  0  0  0  0
  3 25  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 41  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  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 47  1  0  0  0  0
 20 23  2  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56297608

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
474

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACxAAAAHgQQAAAADCjF2ASywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(1-butyl-2-piperidyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(1-butyl-2-piperidinyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(1-butylpiperidin-2-yl)methyl]-3-oxo-4<I>H</I>-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(1-butylpiperidin-2-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(1-butylpiperidin-2-yl)methyl]-3-oxidanylidene-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(1-butyl-2-piperidyl)methyl]-3-keto-4H-1,4-benzothiazine-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H27N3O2S/c1-2-3-9-22-10-5-4-6-15(22)12-20-19(24)14-7-8-17-16(11-14)21-18(23)13-25-17/h7-8,11,15H,2-6,9-10,12-13H2,1H3,(H,20,24)(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
PONQXTJKVGAALG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
361.18239829

> <PUBCHEM_MOLECULAR_FORMULA>
C19H27N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
361.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN1CCCCC1CNC(=O)C2=CC3=C(C=C2)SCC(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN1CCCCC1CNC(=O)C2=CC3=C(C=C2)SCC(=O)N3

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.18239829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
18  19  8
18  20  8
19  21  8
20  23  8
21  22  8
22  23  8
7  13  3

$$$$