4577044
  -OEChem-05042402202D

 45 48  0     0  0  0  0  0  0999 V2000
    9.4364   -1.4026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802    0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3703    1.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -0.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9364    0.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7852   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3129    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828   -1.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5599    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9364    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5504    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0899   -1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3194   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0876   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0445   -1.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    0.5498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    1.1362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -1.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -1.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    1.3703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    1.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -0.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -1.4483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    0.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.0962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989   -1.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1914    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3323   -1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9278   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6674    1.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6813    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9450   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9111   -0.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5405   -1.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3 21  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 37  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4577044

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
506

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABQAAAHgQQAAAADCjB2AQwwYLAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLglZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N2O2S/c23-19(21-14-6-2-1-3-7-14)13-10-11-18-16(12-13)22-20(24)15-8-4-5-9-17(15)25-18/h4-5,8-12,14H,1-3,6-7H2,(H,21,23)(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
WNPAGKHJTUMNAV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
352.12454906

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
352.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.12454906

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  14  8
13  15  8
14  16  8
15  18  8
16  17  8
17  18  8
19  20  8
19  22  8
20  23  8
22  24  8
23  25  8
24  25  8

$$$$