71486672
  -OEChem-05072421462D

 44 47  0     0  0  0  0  0  0999 V2000
    9.9533   -0.8546    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5194   -1.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3872   -1.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872    2.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4533    1.3360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -0.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0523   -0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8543   -0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8298    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0768    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2998   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8393    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0703    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4533    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6068   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3021   -0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0673    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6045   -0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8363    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258    0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9088   -1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447   -1.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7084    1.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1843    1.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4619   -1.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8492   -1.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1983    1.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0574   -1.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4281    0.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    0.4698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158   -0.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -1.7447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3088   -2.8419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -0.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626   -2.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 39  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  2  0  0  0  0
 12 17  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 28  2  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71486672

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABUAAAHgQQAAAADAjB2AQwwYLAAAqIAiVSUHDCAAAlChAIiJ0IZMgIIDLglZGEIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
6,11,11-trioxo-N-(phenylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-benzyl-6,11,11-trioxo-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,11,11-tris(oxidanylidene)-N-(phenylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-6,11,11-triketo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16N2O4S/c24-20(22-13-14-6-2-1-3-7-14)15-10-11-19-17(12-15)23-21(25)16-8-4-5-9-18(16)28(19,26)27/h1-12H,13H2,(H,22,24)(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
DLEOZQZMJVGFQA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
392.08307817

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
392.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CNC(=O)C2=CC3=C(C=C2)S(=O)(=O)C4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CNC(=O)C2=CC3=C(C=C2)S(=O)(=O)C4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.08307817

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  13  8
11  18  8
12  17  8
13  14  8
14  17  8
16  20  8
18  21  8
20  21  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
8  10  8
8  12  8
9  11  8
9  16  8

$$$$