56639569
  -OEChem-05211307252D

 50 53  0     1  0  0  0  0  0999 V2000
   11.7911   -1.4026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7349    0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7250    1.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457   -0.4725    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2180   -0.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2911    0.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636   -0.4545    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4612   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    0.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9081   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6771    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1399   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6676    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8902   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1376   -1.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6921   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9146    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9051    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4446   -1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6741   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4423   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6971   -0.0113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -1.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811   -1.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5490    0.6287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724    1.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0021    1.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363    0.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -1.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9952   -1.3362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3536   -1.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4319    0.2559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    0.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    0.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -0.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -1.0382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5462    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6870   -1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2825   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0221    1.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0361    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2997   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2659   -0.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8952   -1.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3 23  2  0  0  0  0
  4  8  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 13  1  0  0  0  0
  5 37  1  0  0  0  0
  6 18  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  9  1  0  0  0  0
  7 28  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 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  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 25  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  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>
56639569

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
558

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAAABQAAAHgQQAAAADCjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLg1ZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O2S/c1-2-10-24-11-9-15(13-24)22-20(25)14-7-8-19-17(12-14)23-21(26)16-5-3-4-6-18(16)27-19/h3-8,12,15H,2,9-11,13H2,1H3,(H,22,25)(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
BMHMMSUAYXXHIC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
381.151098

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.49122

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.151098

> <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>
4

> <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  25  8
22  24  8
24  26  8
25  27  8
26  27  8
7  5  3

$$$$