56639539
  -OEChem-05082411082D

 56 59  0     1  0  0  0  0  0999 V2000
    9.9533   -0.2175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    2.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    2.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.9225    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.3802    0.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4533    1.9731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    0.0533    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7357    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -1.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -1.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820   -2.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464   -2.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159    1.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393    1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8298    1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0523    0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2998   -0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8543    0.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0768    1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4533    1.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6068   -0.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8363    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6045   -0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819   -0.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    0.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    0.7280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -2.1505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -1.9761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    0.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.5642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -1.3299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -1.9163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108    1.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    1.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4826   -1.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9428   -0.6061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164   -2.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6543   -1.9581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158   -0.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9264   -2.4180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902   -3.2940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663   -3.3302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084    2.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492   -0.6279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447   -1.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1843    2.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1983    2.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4619   -1.1067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4281    0.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0574   -0.6280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 23  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 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 45  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  6 52  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56639539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-oxo-N-[(1-propyl-2-piperidyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
6-oxo-N-[(1-propyl-2-piperidinyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-oxo-<I>N</I>-[(1-propylpiperidin-2-yl)methyl]-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
6-oxo-N-[(1-propylpiperidin-2-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-oxidanylidene-N-[(1-propylpiperidin-2-yl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-keto-N-[(1-propyl-2-piperidyl)methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O2S/c1-2-12-26-13-6-5-7-17(26)15-24-22(27)16-10-11-21-19(14-16)25-23(28)18-8-3-4-9-20(18)29-21/h3-4,8-11,14,17H,2,5-7,12-13,15H2,1H3,(H,24,27)(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
BGQVGPXEZYOKCF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
409.18239829

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1CCCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1CCCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.18239829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
17  18  8
17  19  8
18  20  8
19  22  8
20  21  8
21  22  8
23  24  8
23  27  8
24  26  8
26  28  8
27  29  8
28  29  8
7  12  3

$$$$