20885157
  -OEChem-05082405102D

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    9.7345   -0.8546    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    1.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6684    2.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -1.5596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614   -0.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2346    1.3360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714   -0.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070    0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -1.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    0.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8516    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6206    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0833   -0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6111    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8336   -0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8580    0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6355   -0.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2346    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8485    0.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3881   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6175    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3858   -0.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370   -0.0617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991   -0.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -2.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -2.2343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    0.4698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7146   -1.7028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9524   -0.9421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -2.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -2.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -1.3468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -1.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -2.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    1.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6305   -1.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259   -1.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9656    1.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9795    1.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2431   -1.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2093    0.3589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8386   -1.2651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 22  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  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
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 11 36  1  0  0  0  0
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 14 16  1  0  0  0  0
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 15 40  1  0  0  0  0
 16 19  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20885157

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiB0IZMgIYDLglZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-ethylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(4-ethyl-1-piperazinyl)-oxomethyl]-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-ethylpiperazine-1-carbonyl)-5<I>H</I>-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_NAME>
3-(4-ethylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-ethylpiperazin-1-yl)carbonyl-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-ethylpiperazine-1-carbonyl)-5H-benzo[b][1,4]benzothiazepin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O2S/c1-2-22-9-11-23(12-10-22)20(25)14-7-8-18-16(13-14)21-19(24)15-5-3-4-6-17(15)26-18/h3-8,13H,2,9-12H2,1H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
PLQSVZYHSIPNHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
367.13544809

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
367.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)C(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.13544809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
14  15  8
14  16  8
15  17  8
16  19  8
17  18  8
18  19  8
20  21  8
20  23  8
21  24  8
23  25  8
24  26  8
25  26  8

$$$$