70482550
  -OEChem-05072400572D

 66 68  0     1  0  0  0  0  0999 V2000
    5.4641    5.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    6.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    4.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    5.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    6.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    7.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 31  1  0  0  0  0
  2  6  2  0  0  0  0
  2 29  1  0  0  0  0
  2 33  1  0  0  0  0
  3 21  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 27  1  0  0  0  0
  9 58  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 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 23  1  0  0  0  0
 19 50  1  0  0  0  0
 20 24  2  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  2  0  0  0  0
 22 28  1  0  0  0  0
 23 25  2  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70482550

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
741

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABgAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQQAAADAzF2ASywYNAAAqIAqRSQHDCAAAlChAIiB0IZMgIYDLglZGUIQhgkADIyYccicCOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-methylsulfinyl-5-[5-(4-phenylpiperazin-1-yl)pentanoyl]phenyl]ethanesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-methylsulfinyl-5-[1-oxo-5-(4-phenyl-1-piperazinyl)pentyl]phenyl]ethanesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-methylsulfinyl-5-[5-(4-phenylpiperazin-1-yl)pentanoyl]phenyl]ethanesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[2-methylsulfinyl-5-[5-(4-phenylpiperazin-1-yl)pentanoyl]phenyl]ethanesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-methylsulfinyl-5-[5-(4-phenylpiperazin-1-yl)pentanoyl]phenyl]ethanesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-methylsulfinyl-5-[5-(4-phenylpiperazino)pentanoyl]phenyl]ethanesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H33N3O4S2/c1-3-33(30,31)25-22-19-20(12-13-24(22)32(2)29)23(28)11-7-8-14-26-15-17-27(18-16-26)21-9-5-4-6-10-21/h4-6,9-10,12-13,19,25H,3,7-8,11,14-18H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OZZMWNCCAPXBAH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
491.19124889

> <PUBCHEM_MOLECULAR_FORMULA>
C24H33N3O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
491.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCS(=O)(=O)NC1=C(C=CC(=C1)C(=O)CCCCN2CCN(CC2)C3=CC=CC=C3)S(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCS(=O)(=O)NC1=C(C=CC(=C1)C(=O)CCCCN2CCN(CC2)C3=CC=CC=C3)S(=O)C

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
491.19124889

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
17  19  8
17  20  8
19  23  8
2  33  3
20  24  8
22  26  8
22  28  8
23  25  8
24  25  8
26  27  8
27  29  8
28  30  8
29  30  8

$$$$