56639567
  -OEChem-05122406242D

 44 47  0     1  0  0  0  0  0999 V2000
   10.0930   -1.4026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0269    1.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -0.4725    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5199   -0.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5930    0.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655   -0.4545    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2460    0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2556   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2100   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9790    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4418   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1921   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4395   -1.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2165    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9940   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5930    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2070    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7465   -1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9760   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7442   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9990   -0.0113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    0.6287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1743    1.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533   -1.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -1.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040    1.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    0.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6556   -1.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019   -0.2045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -0.9901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -1.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8481    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9889   -1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5844   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3240    1.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3380    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6016   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5678   -0.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971   -1.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 33  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56639567

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAAABQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLg1ZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O2S/c1-22-9-8-13(11-22)20-18(23)12-6-7-17-15(10-12)21-19(24)14-4-2-3-5-16(14)25-17/h2-7,10,13H,8-9,11H2,1H3,(H,20,23)(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
WIBIOSJJIYQUGH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
353.11979803

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.11979803

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
13  14  8
13  16  8
14  15  8
15  17  8
16  18  8
17  18  8
19  20  8
19  22  8
20  23  8
22  24  8
23  25  8
24  25  8
7  5  3

$$$$