70458718
  -OEChem-04262419392D

 60 62  0     0  0  0  0  0  0999 V2000
    2.8660    2.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 26  1  0  0  0  0
  1 29  1  0  0  0  0
  2 19  2  0  0  0  0
  5 30  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 27  1  0  0  0  0
  8 30  1  0  0  0  0
  8 54  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 44  1  0  0  0  0
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 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
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 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
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 22 24  1  0  0  0  0
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 23 27  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
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 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 53  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70458718

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
707

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQAAAADAzB2ASywYPAAAqIAqVSUHDCAAAlChAIiB0IZMgIYDLglZGUIQhglADIyYcciICOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-methylsulfonyl-5-[4-(4-phenylpiperazin-1-yl)butanoyl]phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-methylsulfonyl-5-[1-oxo-4-(4-phenyl-1-piperazinyl)butyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-methylsulfonyl-5-[4-(4-phenylpiperazin-1-yl)butanoyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-methylsulfonyl-5-[4-(4-phenylpiperazin-1-yl)butanoyl]phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-methylsulfonyl-5-[4-(4-phenylpiperazin-1-yl)butanoyl]phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-mesyl-5-[4-(4-phenylpiperazino)butanoyl]phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N3O4S/c1-18(27)24-21-17-19(10-11-23(21)31(2,29)30)22(28)9-6-12-25-13-15-26(16-14-25)20-7-4-3-5-8-20/h3-5,7-8,10-11,17H,6,9,12-16H2,1-2H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
MRYYYBYDBMRKHJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
443.18787759

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
443.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=C(C=CC(=C1)C(=O)CCCN2CCN(CC2)C3=CC=CC=C3)S(=O)(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=C(C=CC(=C1)C(=O)CCCN2CCN(CC2)C3=CC=CC=C3)S(=O)(=O)C

> <PUBCHEM_CACTVS_TPSA>
95.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.18787759

> <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>
15  17  8
15  18  8
17  21  8
18  22  8
20  23  8
20  25  8
21  24  8
22  24  8
23  27  8
25  28  8
26  27  8
26  28  8

$$$$