56639530
  -OEChem-04182416332D

 53 56  0     1  0  0  0  0  0999 V2000
    9.7340   -0.4394    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    1.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6679    2.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -1.1619    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1608    0.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2340    1.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.1686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4904    0.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8965    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510    0.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0827   -0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6105    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8330   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8574    0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6349   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2340    1.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8480    1.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6170    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3875   -0.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3852   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5714    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0520   -0.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754    0.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4944   -0.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -1.3084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -1.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -2.1122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914    1.0594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    0.8850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0696   -1.7531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634   -1.0673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8490   -2.6591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0889   -2.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890    1.8978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6299   -0.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2254   -1.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9650    2.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9789    1.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425   -1.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8380   -0.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7564    0.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1631    1.0726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3864    1.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  2  0  0  0  0
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  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
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  5 14  1  0  0  0  0
  5 40  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
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  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 33  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
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 21 23  1  0  0  0  0
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 22 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
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 28 51  1  0  0  0  0
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 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56639530

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAAABQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciECOEAACQAAEAQAgAASAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[(2R)-1-ethyl-2-pyrrolidinyl]methyl]-8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[(2<I>R</I>)-1-ethylpyrrolidin-2-yl]methyl]-8-methyl-6-oxo-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-8-methyl-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6-keto-8-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O2S/c1-3-25-10-4-5-16(25)13-23-21(26)15-7-9-20-18(12-15)24-22(27)17-11-14(2)6-8-19(17)28-20/h6-9,11-12,16H,3-5,10,13H2,1-2H3,(H,23,26)(H,24,27)/t16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LOQBUBMOWBHQSU-MRXNPFEDSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
395.16674822

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=C(C=C(C=C4)C)C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCC[C@@H]1CNC(=O)C2=CC3=C(C=C2)SC4=C(C=C(C=C4)C)C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.16674822

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  17  8
16  18  8
17  20  8
18  19  8
19  20  8
21  22  8
21  24  8
22  26  8
24  25  8
25  27  8
26  27  8
7  11  6

$$$$