6623186
  -OEChem-04232411442D

 32 34  0     0  0  0  0  0  0999 V2000
    7.5275   -1.4026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4614    1.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275    0.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -0.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6510    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4285   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0275    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740   -1.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6415    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1810   -1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4105   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1787   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2826    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7585    1.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0189   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234   -1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0361   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0023   -0.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6316   -1.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901   -1.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850    0.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -0.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -1.0463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 29  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  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6623186

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQQAAAADAiB2AQywYLAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLglZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-methyl-6-oxo-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-methyl-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-keto-N-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12N2O2S/c1-16-14(18)9-6-7-13-11(8-9)17-15(19)10-4-2-3-5-12(10)20-13/h2-8H,1H3,(H,16,18)(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
QVPAYAANKSGITH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
284.06194880

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
284.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.06194880

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  11  8
11  14  8
13  14  8
15  18  8
16  19  8
18  19  8
6  10  8
6  7  8
7  13  8
8  15  8
8  9  8
9  16  8

$$$$