56639534
  -OEChem-05042401162D

 50 53  0     1  0  0  0  0  0999 V2000
    9.9533   -0.8546    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    2.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -1.5596    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.3802   -0.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4533    1.3360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -0.5838    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7357   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8633   -1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8298    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021   -0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0523   -0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2998   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0768    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8543   -0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4533    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6068   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8363    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6045   -0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819   -0.7689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206    0.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429    0.0909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -0.4406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -1.2014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8882   -2.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660   -2.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994   -1.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -2.5534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    0.4698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   -2.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550   -2.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -1.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158   -0.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084    1.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492   -1.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447   -1.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1843    1.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1983    1.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4619   -1.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4281    0.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0574   -1.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  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 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  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 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 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 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  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>
56639534

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
558

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O2S/c1-24-11-5-4-6-15(24)13-22-20(25)14-9-10-19-17(12-14)23-21(26)16-7-2-3-8-18(16)27-19/h2-3,7-10,12,15H,4-6,11,13H2,1H3,(H,22,25)(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
DTBSYGIJVFJWTG-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>
CN1CCCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCCCC1CNC(=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>
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>
15  16  8
15  18  8
16  17  8
17  19  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
7  12  3

$$$$