4530306
  -OEChem-05092410562D

 59 62  0     0  0  0  0  0  0999 V2000
   11.6434   -1.0783    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    1.2245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5773    2.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -1.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703   -0.4286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1434    1.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -2.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -2.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -2.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -0.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    0.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5199    0.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7604   -0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5294    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7424   -0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7095    2.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1434    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9899   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7669    0.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5444   -0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2729    2.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7574    0.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2969   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5264   -0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2946   -1.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -0.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -0.5117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -2.6843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -1.9236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -1.0432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -1.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -3.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -3.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -2.5696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -3.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108    0.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -0.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952   -1.3582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730   -1.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    0.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231    0.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059   -1.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3985    1.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2657    2.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2061    1.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393   -1.4887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1348   -1.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7851    2.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6221    3.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7606    3.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8884    1.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1520   -1.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1182    0.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7475   -1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 15  2  0  0  0  0
  3 22  2  0  0  0  0
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  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 47  1  0  0  0  0
  6 16  1  0  0  0  0
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  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
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  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
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  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
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 10 37  1  0  0  0  0
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 26 55  1  0  0  0  0
 27 29  1  0  0  0  0
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 28 30  1  0  0  0  0
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 29 30  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
4530306

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
595

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLg1ZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
5-ethyl-6-oxo-N-[3-(1-piperidinyl)propyl]-3-benzo[b][1,4]benzothiazepinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-ethyl-6-oxo-<I>N</I>-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-ethyl-6-oxidanylidene-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29N3O2S/c1-2-27-20-17-18(23(28)25-13-8-16-26-14-6-3-7-15-26)11-12-22(20)30-21-10-5-4-9-19(21)24(27)29/h4-5,9-12,17H,2-3,6-8,13-16H2,1H3,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
FKCFYPUZVBMDED-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
423.19804835

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
423.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C=CC(=C2)C(=O)NCCCN3CCCCC3)SC4=CC=CC=C4C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C=CC(=C2)C(=O)NCCCN3CCCCC3)SC4=CC=CC=C4C1=O

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.19804835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
16  18  8
16  19  8
17  18  8
17  21  8
19  23  8
21  23  8
24  25  8
24  27  8
25  28  8
27  29  8
28  30  8
29  30  8

$$$$