4053618
  -OEChem-05092414002D

 62 65  0     0  0  0  0  0  0999 V2000
   12.1603   -0.8889    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    1.4139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0942    2.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070   -0.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872   -0.2392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    1.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -2.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169   -1.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -2.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526   -0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328    0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3229    0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773    0.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0368    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0463    0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2593   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5091   -0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2265    2.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5068   -1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6603    1.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2838    0.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0613   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7898    3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2743    0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8138   -1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0433    0.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8115   -0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -2.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -0.8538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -1.6145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -3.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -3.0264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -0.1479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7598   -0.3223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601   -2.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980   -1.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    0.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    0.0566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -2.5729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -3.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -3.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6121   -1.1687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3899   -0.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178    0.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1400    0.4355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7228   -0.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154    1.4483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0562   -1.2993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7826    2.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7230    1.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6517   -1.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3020    2.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1390    3.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2775    3.3782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4053    1.4483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6689   -1.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6351    0.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2644   -1.2993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 26  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 50  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 51  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 21 52  1  0  0  0  0
 22 27  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  2  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4053618

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADQjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLg1ZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-ethyl-<I>N</I>-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31N3O2S/c1-3-28-21-17-19(24(29)26-13-6-14-27-15-11-18(2)12-16-27)9-10-23(21)31-22-8-5-4-7-20(22)25(28)30/h4-5,7-10,17-18H,3,6,11-16H2,1-2H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
DCZRFLQTUISHKB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
437.21369841

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
437.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C=CC(=C2)C(=O)NCCCN3CCC(CC3)C)SC4=CC=CC=C4C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C=CC(=C2)C(=O)NCCCN3CCC(CC3)C)SC4=CC=CC=C4C1=O

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.21369841

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
17  19  8
17  21  8
18  19  8
18  20  8
20  23  8
21  23  8
25  26  8
25  28  8
26  29  8
28  30  8
29  31  8
30  31  8

$$$$