4661807
  -OEChem-04262423302D

 56 59  0     0  0  0  0  0  0999 V2000
   11.4240   -1.1998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    1.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3580    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708   -1.3079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8510   -0.5501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9241    0.9908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4904   -1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863   -2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -2.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064   -0.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1608   -0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8965   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5866    0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3006    0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5410   -0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3101    0.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5231   -0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4902    1.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728   -1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9241    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5475    0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7705   -1.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3250   -0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0535    2.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5381    0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0776   -1.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3071   -0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0753   -1.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6754   -0.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212   -0.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -2.8887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -2.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.6235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -2.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -3.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9933   -3.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4914   -0.0799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7136   -0.2543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759   -1.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536   -1.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    0.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4037    0.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9866   -1.1551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1791    1.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0464    2.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9868    1.5299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200   -1.6102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155   -2.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5658    2.3688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4028    3.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5412    3.0673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6690    1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9326   -2.0889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8988    0.0138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5281   -1.6102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3 21  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 44  1  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 45  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  2  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4661807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
581

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAAABQAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLg1ZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O2S/c1-2-26-19-16-17(22(27)24-12-7-15-25-13-5-6-14-25)10-11-21(19)29-20-9-4-3-8-18(20)23(26)28/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
KSFPVJIWLWWZME-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
409.18239829

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C=CC(=C2)C(=O)NCCCN3CCCC3)SC4=CC=CC=C4C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=C(C=CC(=C2)C(=O)NCCCN3CCCC3)SC4=CC=CC=C4C1=O

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.18239829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  18  8
16  17  8
16  20  8
18  23  8
20  23  8
22  24  8
22  26  8
24  27  8
26  28  8
27  29  8
28  29  8

$$$$