5309201
  -OEChem-04232412392D

 58 61  0     0  0  0  0  0  0999 V2000
   13.1147   -0.4758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0586    1.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0486    2.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1614   -0.5838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6901   -1.9385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5416    0.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6148    1.7149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8971    0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4612   -0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2382    0.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6148    1.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2287    1.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9977    0.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660   -0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    0.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    0.0909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7146   -2.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3595   -2.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373   -2.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1821    0.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044    0.4698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -3.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -2.9921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5666   -0.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3443   -0.5812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8722    1.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1850   -1.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -2.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150   -2.9092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6773   -0.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8698    1.8614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2188   -0.8862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 17  2  0  0  0  0
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  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
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  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
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  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
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  9 34  1  0  0  0  0
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 21 52  1  0  0  0  0
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 25 28  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
5309201

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
596

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLg1ZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N4O2S/c1-2-26-12-14-27(15-13-26)11-5-10-24-22(28)17-8-9-21-19(16-17)25-23(29)18-6-3-4-7-20(18)30-21/h3-4,6-9,16H,2,5,10-15H2,1H3,(H,24,28)(H,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
VAIZGRHGTTXVLK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
424.19329732

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
424.6

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

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

> <PUBCHEM_CACTVS_TPSA>
90

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.19329732

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
18  19  8
18  21  8
19  20  8
20  22  8
21  23  8
22  23  8
24  25  8
24  27  8
25  28  8
27  29  8
28  30  8
29  30  8

$$$$