70458727
  -OEChem-05122422002D

 64 66  0     0  0  0  0  0  0999 V2000
    2.8660    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  1  0  0  0  0
  2 19  2  0  0  0  0
  3 29  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 14  1  0  0  0  0
  6 26  1  0  0  0  0
  6 29  1  0  0  0  0
  6 58  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
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 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 17  2  0  0  0  0
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 15 16  1  0  0  0  0
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 17 20  1  0  0  0  0
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 22 54  1  0  0  0  0
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 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
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 25 27  2  0  0  0  0
 25 56  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 29 31  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70458727

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQAAAADAzB2ASywYPAAAiIAqVSUACCAAAlChAIiB0IZMgIYDLglZGUIQhglADIyYcciMCOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-methylsulfanyl-5-[6-(4-phenylpiperazin-1-yl)hexanoyl]phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(methylthio)-5-[1-oxo-6-(4-phenyl-1-piperazinyl)hexyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-methylsulfanyl-5-[6-(4-phenylpiperazin-1-yl)hexanoyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-methylsulfanyl-5-[6-(4-phenylpiperazin-1-yl)hexanoyl]phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-methylsulfanyl-5-[6-(4-phenylpiperazin-1-yl)hexanoyl]phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(methylthio)-5-[6-(4-phenylpiperazino)hexanoyl]phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H33N3O2S/c1-20(29)26-23-19-21(12-13-25(23)31-2)24(30)11-7-4-8-14-27-15-17-28(18-16-27)22-9-5-3-6-10-22/h3,5-6,9-10,12-13,19H,4,7-8,11,14-18H2,1-2H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
NWTUXCJVZPAIJH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
439.22934848

> <PUBCHEM_MOLECULAR_FORMULA>
C25H33N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
439.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=C(C=CC(=C1)C(=O)CCCCCN2CCN(CC2)C3=CC=CC=C3)SC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=C(C=CC(=C1)C(=O)CCCCCN2CCN(CC2)C3=CC=CC=C3)SC

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.22934848

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  17  8
14  18  8
17  20  8
18  21  8
20  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$