15996929
  -OEChem-04252423412D

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    9.2176   -1.4026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614    0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1515    1.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7176    0.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -0.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3167   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1036    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3411    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1186   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5641   -1.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5664   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7176    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3316    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8711   -1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1006   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8688   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9727    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751    0.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -0.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4486    1.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135   -1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -1.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -1.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4626    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -0.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -0.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -1.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6924   -0.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3217   -1.8131    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 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
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 14 28  1  0  0  0  0
 15 20  1  0  0  0  0
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 15 30  1  0  0  0  0
 18 21  1  0  0  0  0
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 19 22  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
15996929

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQQAAAADAjB2AQywYLAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLglZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O2S/c1-2-9-18-16(20)11-7-8-15-13(10-11)19-17(21)12-5-3-4-6-14(12)22-15/h3-8,10H,2,9H2,1H3,(H,18,20)(H,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
IBOFKMGLPUJWOL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
312.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

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

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

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.09324893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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
10  18  8
11  19  8
13  14  8
18  21  8
19  22  8
21  22  8
6  7  8
6  9  8
7  13  8
8  14  8
8  9  8

$$$$