3654037
  -OEChem-05132409372D

 53 56  0     0  0  0  0  0  0999 V2000
   10.1907   -1.2304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -3.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1345    1.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1246    1.8612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6176   -0.5807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -2.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6907    0.9603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275   -0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006   -2.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363   -1.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105   -2.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3532    0.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0767    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0672    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5394   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2897   -0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5371   -1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6907    0.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2568    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0916   -0.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3047    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8442   -1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8201    2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0737   -0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8419   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3862    3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -1.7503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -0.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -1.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8157   -2.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934   -2.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9481    0.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704    0.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1707   -2.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4086   -1.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9457    1.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205   -1.7092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0866   -1.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6821   -2.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8130    2.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7534    1.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4356    1.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6992   -2.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4384    2.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6654   -0.0168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2947   -1.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7355    4.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7680    3.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 24  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4 21  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  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 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
 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 40  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 28  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 27 30  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3654037

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
691

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADQjB2AQwwYNAAAiIAiVSUACCAAAlChAIiB0IZMgIIDLglZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(5-allyl-6-oxo-benzo[b][1,4]benzothiazepine-3-carbonyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[oxo-(6-oxo-5-prop-2-enyl-3-benzo[b][1,4]benzothiazepinyl)methyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carbonyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carbonyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(6-oxidanylidene-5-prop-2-enyl-benzo[b][1,4]benzothiazepin-3-yl)carbonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(5-allyl-6-keto-benzo[b][1,4]benzothiazepine-3-carbonyl)isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N3O3S/c1-2-11-26-18-14-16(22(28)25-12-9-15(10-13-25)21(24)27)7-8-20(18)30-19-6-4-3-5-17(19)23(26)29/h2-8,14-15H,1,9-13H2,(H2,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
QHZBHSHFNBKRNO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
421.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
421.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1C2=C(C=CC(=C2)C(=O)N3CCC(CC3)C(=O)N)SC4=CC=CC=C4C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1C2=C(C=CC(=C2)C(=O)N3CCC(CC3)C(=O)N)SC4=CC=CC=C4C1=O

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.14601278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  16  8
15  18  8
16  17  8
17  19  8
18  20  8
19  20  8
23  24  8
23  25  8
24  26  8
25  28  8
26  29  8
28  29  8

$$$$