53384783
  -OEChem-05092411352D

 50 53  0     0  0  0  0  0  0999 V2000
   11.1265   -1.4026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703    0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0604    1.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -0.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534   -0.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6265    0.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901    0.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357    0.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2891   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2435   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0030    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0125    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2255   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4753   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4730   -1.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2500    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0274   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6265    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2405    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7800   -1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0095   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7777   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3094    0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    0.7573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -2.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -1.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    0.9914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    0.8171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -1.2408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -1.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656    0.2856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783   -1.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -1.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8839    0.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -0.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6890   -1.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8815    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0224   -1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6179   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3575    1.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3715    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6350   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6012   -0.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2306   -1.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 23  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 42  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  6 46  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  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 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53384783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADAjB2AQwwYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O2S/c25-20(22-10-13-24-11-4-1-5-12-24)15-8-9-19-17(14-15)23-21(26)16-6-2-3-7-18(16)27-19/h2-3,6-9,14H,1,4-5,10-13H2,(H,22,25)(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
NQXHFTDVOWHMQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
381.15109816

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)CCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)CCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.15109816

> <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>
15  17  8
15  19  8
16  17  8
16  18  8
18  20  8
19  20  8
21  22  8
21  24  8
22  25  8
24  26  8
25  27  8
26  27  8

$$$$