53362053
  -OEChem-04242401362D

 47 50  0     0  0  0  0  0  0999 V2000
   10.8356   -1.4026    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7794    0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7695    1.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179   -0.8334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2625   -0.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3356    0.7880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    0.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155   -1.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -1.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9526   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7216    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9346   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1843   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1820   -1.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9591    0.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3356    0.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9496    0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4891   -1.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7186   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4868   -1.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    0.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2267    0.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -1.8955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -1.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    0.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    0.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308   -0.6055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -1.3917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874   -1.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651   -1.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930    0.0961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153   -0.0782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5906    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7315   -1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3270   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666    1.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0805    0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3441   -2.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3103   -0.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9396   -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 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3 22  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 39  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  6 43  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  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 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53362053

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAAABQAAAHgQQAAAADAjB2AQwwYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-oxo-N-(2-pyrrolidin-1-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-oxo-<I>N</I>-(2-pyrrolidin-1-ylethyl)-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
6-oxo-N-(2-pyrrolidin-1-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-oxidanylidene-N-(2-pyrrolidin-1-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-keto-N-(2-pyrrolidinoethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O2S/c24-19(21-9-12-23-10-3-4-11-23)14-7-8-18-16(13-14)22-20(25)15-5-1-2-6-17(15)26-18/h1-2,5-8,13H,3-4,9-12H2,(H,21,24)(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
FVLIGWQMDAGKOE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
367.13544809

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
367.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)CCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)CCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.13544809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
14  16  8
14  18  8
15  16  8
15  17  8
17  19  8
18  19  8
20  21  8
20  23  8
21  24  8
23  25  8
24  26  8
25  26  8

$$$$