20885163
  -OEChem-05191304142D

 61 64  0     0  0  0  0  0  0999 V2000
   13.8504   -0.2863    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7843    2.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971   -0.3944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4258   -1.7491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773    0.3634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3504    1.9043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -0.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159   -1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070   -0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7357   -2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3229    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9494    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1969   -0.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9739    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.5016   -0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2277    0.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4051   -2.9770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -2.8027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3022   -0.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0800   -0.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -1.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6079    1.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9545   -0.6967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  0  0  0  0
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 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20885163

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABYAAAAABQAAAHgQQAAAADAjB2AQywYPAAAiIAiVSUACCAAAlChAIiJ0IZMgIYDLg1ZGUIQhglgDoyYcciACOEAAAQAAEAQAgAACAAAgCAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30N4O2S/c1-2-11-27-13-15-28(16-14-27)12-5-10-25-23(29)18-8-9-22-20(17-18)26-24(30)19-6-3-4-7-21(19)31-22/h3-4,6-9,17H,2,5,10-16H2,1H3,(H,25,29)(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
LKJBAPGLAIJNQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
438.208947

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
438.5856

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1CCN(CC1)CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1CCN(CC1)CCCNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3

> <PUBCHEM_CACTVS_TPSA>
90

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.208947

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  20  8
19  22  8
20  21  8
21  23  8
22  24  8
23  24  8
25  26  8
25  28  8
26  29  8
28  30  8
29  31  8
30  31  8

$$$$