4530301
  -OEChem-05032418052D

 51 54  0     0  0  0  0  0  0999 V2000
    9.4364   -1.8158    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    0.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3703    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -1.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9364    0.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -1.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990   -0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534   -0.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129   -0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224   -0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852   -1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828   -2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025    1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9364    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5599   -0.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0658    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5504   -0.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0899   -2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3194   -0.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0876   -1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    0.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    0.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -2.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -1.9212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    0.9572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    0.7829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -1.8614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    0.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.5094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -1.7711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914    0.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3323   -2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278   -2.7049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0587    1.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9991    0.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5781    1.7528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4151    2.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.4513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6813    0.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9450   -2.7049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9111   -0.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5405   -2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 39  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  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 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
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 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4530301

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLglZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexyl-5-ethyl-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclohexyl-5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-cyclohexyl-5-ethyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O2S/c1-2-24-18-14-15(21(25)23-16-8-4-3-5-9-16)12-13-20(18)27-19-11-7-6-10-17(19)22(24)26/h6-7,10-14,16H,2-5,8-9H2,1H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
BVGFFHVKMKIFCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
380.15584919

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
380.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C=CC(=C2)C(=O)NC3CCCCC3)SC4=CC=CC=C4C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C=CC(=C2)C(=O)NC3CCCCC3)SC4=CC=CC=C4C1=O

> <PUBCHEM_CACTVS_TPSA>
74.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.15584919

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
13  15  8
13  16  8
14  15  8
14  17  8
16  18  8
17  18  8
21  22  8
21  24  8
22  25  8
24  26  8
25  27  8
26  27  8

$$$$