20885131
  -OEChem-04242412562D

 45 48  0     1  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
    5.8971    1.4482    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
    5.3802   -0.2050    0.0000 N   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
    4.4258    0.0935    0.0000 C   0  0  3  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
    8.8298    0.5542    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
    9.0523   -0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    1.0693    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
    7.8393    0.8765    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
    8.2998   -1.1409    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
   10.8543   -0.4208    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
   10.4533    1.3360    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
   11.6068   -1.1409    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
   12.8363    0.1739    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
    4.5614   -0.5115    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
    4.8120    1.2049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714    1.6743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.9336    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
    6.8492   -1.2650    0.0000 H   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
    9.1843    1.8946    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
   12.1983    1.4825    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
    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
   13.4281    0.3589    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
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3 20  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
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  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
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 11 32  1  0  0  0  0
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 18 37  1  0  0  0  0
 19 24  2  0  0  0  0
 19 38  1  0  0  0  0
 21 26  1  0  0  0  0
 21 39  1  0  0  0  0
 22 27  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20885131

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAABYAAAAABUAAAHgQQAAAADCjB2AQywYLAAAiIAiVSUACCAAAlChAIiJ0IZMgIIDLglZGEIQhglgDoyYcciICOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18N2O2S/c1-14(15-7-3-2-4-8-15)23-21(25)16-11-12-20-18(13-16)24-22(26)17-9-5-6-10-19(17)27-20/h2-14H,1H3,(H,23,25)(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
JZGKVOSHJMOQSM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
374.10889899

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
374.5

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

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

> <PUBCHEM_CACTVS_TPSA>
83.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.10889899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  8
14  15  8
16  17  8
16  21  8
17  22  8
18  23  8
19  24  8
21  26  8
22  27  8
23  25  8
24  25  8
26  27  8
6  11  3
7  18  8
7  19  8
8  10  8
8  13  8
9  13  8
9  14  8

$$$$