56639557
  -OEChem-04232417072D

 53 56  0     1  0  0  0  0  0999 V2000
    9.9533   -0.5562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    1.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    2.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -1.2612    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.3802    0.0935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4533    1.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -0.2854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    6.1159    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393    1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8298    0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0523   -0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2998   -0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0768    0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8543   -0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4533    1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6068   -0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8363    0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2819   -0.4704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    0.5637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    0.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -0.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.9029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -2.4891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -2.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -1.6686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -2.2550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108    0.9426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    0.7682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4826   -1.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5158   -0.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -2.6710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177   -3.1404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6870   -2.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084    1.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492   -0.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1843    2.1930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1983    1.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4619   -1.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4281    0.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0574   -0.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
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 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
56639557

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
572

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O2S/c1-2-25-12-6-5-7-16(25)14-23-21(26)15-10-11-20-18(13-15)24-22(27)17-8-3-4-9-19(17)28-20/h3-4,8-11,13,16H,2,5-7,12,14H2,1H3,(H,23,26)(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
PSLYDXSMARQLOV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
395.16674822

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.16674822

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
16  17  8
16  18  8
17  19  8
18  21  8
19  20  8
20  21  8
22  23  8
22  25  8
23  26  8
25  27  8
26  28  8
27  28  8
7  12  3

$$$$