4167865
  -OEChem-05102422282D

 47 49  0     0  0  0  0  0  0999 V2000
   11.6434   -1.3023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5872    1.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5773    1.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703   -0.6526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1434    0.8883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -0.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -1.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7604   -0.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5199    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7424   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5294    0.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9922   -1.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9899   -1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7669    0.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5444   -0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7574    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2969   -1.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5264   -0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2946   -1.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108   -0.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330   -0.3568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952   -1.5821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8730   -1.4078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4051   -1.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -1.7867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008    0.1965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231    0.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -0.5613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -0.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059   -1.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800   -1.3332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -2.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -2.2454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3985    1.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393   -1.7127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1348   -2.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8744    1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8884    1.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1520   -2.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1182   -0.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7475   -1.7127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  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 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 37  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 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  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 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4167865

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
471

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgQQAAAADAjB2AQywYLAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLglZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-hexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-hexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

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

> <PUBCHEM_IUPAC_NAME>
N-hexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-hexyl-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O2S/c1-2-3-4-7-12-21-19(23)14-10-11-18-16(13-14)22-20(24)15-8-5-6-9-17(15)25-18/h5-6,8-11,13H,2-4,7,12H2,1H3,(H,21,23)(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
VJCBNJQUHYHDNM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
354.14019912

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
354.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.14019912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12  16  8
12  17  8
14  15  8
14  16  8
15  18  8
17  18  8
19  20  8
19  22  8
20  23  8
22  24  8
23  25  8
24  25  8

$$$$