57383415
  -OEChem-05122408102D

 54 57  0     1  0  0  0  0  0999 V2000
   11.1265   -1.0458    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    7.0703    1.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1265   -2.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0604    2.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534   -0.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6265    1.1448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    0.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -0.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990   -0.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2891    0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0030    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2435   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2255   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0125    0.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0274   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2500    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4730   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6265    1.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1926    2.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7800   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2405    0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7777   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0095   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    0.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    1.1141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -1.7045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -1.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    1.3483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    1.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -0.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -1.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    0.6424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -1.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -1.1513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8839    0.4530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062    0.2786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6890   -1.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8815    1.2914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0224   -1.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6179   -1.9349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7512    2.3148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9236    2.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6340    1.7768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6350   -1.9349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3715    1.2913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2306   -1.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6012    0.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 44  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  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 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  2  0  0  0  0
 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  2  0  0  0  0
 23 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  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 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57383415

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADAjB2AQywYPAAAqIAiVSUEDCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-methyl-6,11-dioxo-N-[2-(1-piperidyl)ethyl]benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-6,11-dioxo-N-[2-(1-piperidinyl)ethyl]-3-benzo[b][1,4]benzothiazepinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-methyl-6,11-dioxo-<I>N</I>-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-6,11-bis(oxidanylidene)-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,11-diketo-5-methyl-N-(2-piperidinoethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O3S/c1-24-18-15-16(21(26)23-11-14-25-12-5-2-6-13-25)9-10-20(18)29(28)19-8-4-3-7-17(19)22(24)27/h3-4,7-10,15H,2,5-6,11-14H2,1H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
ZRMUKMPLFVQJES-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
411.16166284

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
411.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C=CC(=C2)C(=O)NCCN3CCCCC3)S(=O)C4=CC=CC=C4C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C=CC(=C2)C(=O)NCCN3CCCCC3)S(=O)C4=CC=CC=C4C1=O

> <PUBCHEM_CACTVS_TPSA>
88.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.16166284

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1  20  3
16  18  8
16  19  8
17  19  8
17  21  8
18  23  8
20  22  8
20  26  8
21  23  8
22  27  8
26  28  8
27  29  8
28  29  8

$$$$