20885168
  -OEChem-05092400432D

 50 53  0     0  0  0  0  0  0999 V2000
   11.4240   -0.7867    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    1.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3580    2.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -0.8948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510   -0.1370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9241    1.4040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -1.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -2.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064   -0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1608   -0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965    0.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5866    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410    0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3006    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3101    0.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5231   -0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728   -0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7705   -1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5475    0.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3250   -0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9241    1.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5381    0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0776   -1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3071    0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0753   -0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754   -0.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212   -0.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -2.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -1.7524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.2104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -2.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -2.6749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -2.8384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914    0.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136    0.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759   -1.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536   -0.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4037    0.5377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9866   -0.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1791    1.5505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200   -1.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155   -1.6758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6551    1.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6690    1.5505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9326   -1.6758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8988    0.4269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5281   -1.1971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 23  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 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 42  1  0  0  0  0
  6 16  1  0  0  0  0
  6 23  1  0  0  0  0
  6 46  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  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>
20885168

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAAABQAAAHgQQAAAADAjB2AQwwYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLg1ZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O2S/c25-20(22-10-5-13-24-11-3-4-12-24)15-8-9-19-17(14-15)23-21(26)16-6-1-2-7-18(16)27-19/h1-2,6-9,14H,3-5,10-13H2,(H,22,25)(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
CIHKJZSZIIFXQU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
381.15109816

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
381.5

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

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

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.15109816

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  17  8
15  19  8
16  17  8
16  18  8
18  20  8
19  20  8
21  22  8
21  24  8
22  25  8
24  26  8
25  27  8
26  27  8

$$$$