53481940
  -OEChem-04252423412D

 53 56  0     0  0  0  0  0  0999 V2000
   11.6434   -0.6652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    1.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5773    2.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -0.0960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703   -0.0155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1434    1.5254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -1.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159    0.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7604    0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5199    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5294    1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7424   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922   -0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9899   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7669    0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5444   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    1.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7574    1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2969   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5264    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2946   -0.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819   -0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    0.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -0.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -2.2712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811   -1.5104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -0.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -1.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -2.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -2.8027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -2.1565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -2.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902    0.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952   -0.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730   -0.7707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    0.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231    0.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059   -0.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3985    1.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393   -1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1348   -1.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8744    2.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8884    1.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1520   -1.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1182    0.5484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7475   -1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3 24  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 40  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 45  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  6 49  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  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 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 47  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
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53481940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
552

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABQAAAHgQQAAAADCjB2AQwwYLAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O2S/c26-21(24-13-12-23-16-6-2-1-3-7-16)15-10-11-20-18(14-15)25-22(27)17-8-4-5-9-19(17)28-20/h4-5,8-11,14,16,23H,1-3,6-7,12-13H2,(H,24,26)(H,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
BTGDKMXXTYDZDU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
395.16674822

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

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

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

> <PUBCHEM_CACTVS_TPSA>
95.5

> <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>
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  20  8
17  18  8
17  19  8
19  21  8
20  21  8
22  23  8
22  25  8
23  26  8
25  27  8
26  28  8
27  28  8

$$$$