70458421
  -OEChem-04252405052D

 75 77  0     1  0  0  0  0  0999 V2000
    2.8660    3.3450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -5.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176   -4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1928   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -2.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -3.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -5.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -5.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -3.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -2.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -4.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -4.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -4.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -4.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -5.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -6.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -5.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -5.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -4.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -6.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -5.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    6.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  1 35  1  0  0  0  0
  2 24  2  0  0  0  0
  3 34  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 31  1  0  0  0  0
  6 34  1  0  0  0  0
  6 70  1  0  0  0  0
  7 34  1  0  0  0  0
  7 74  1  0  0  0  0
  7 75  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 14  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 15  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 16  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 17  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 19  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 20  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 24  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 25  1  0  0  0  0
 22 62  1  0  0  0  0
 23 26  2  0  0  0  0
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 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 67  1  0  0  0  0
 30 32  2  0  0  0  0
 30 68  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 69  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 35 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70458421

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQAAAADCzB2ASzwYPAAAiIAqRSUACCAAAlChAIiB0IZMiIYDLglZGUIQhglALIyacciMCOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-methylsulfanyl-5-[6-(4-phenylpiperazin-1-yl)decanoyl]phenyl]urea

> <PUBCHEM_IUPAC_CAS_NAME>
[2-(methylthio)-5-[1-oxo-6-(4-phenyl-1-piperazinyl)decyl]phenyl]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-methylsulfanyl-5-[6-(4-phenylpiperazin-1-yl)decanoyl]phenyl]urea

> <PUBCHEM_IUPAC_NAME>
[2-methylsulfanyl-5-[6-(4-phenylpiperazin-1-yl)decanoyl]phenyl]urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-methylsulfanyl-5-[6-(4-phenylpiperazin-1-yl)decanoyl]phenyl]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(methylthio)-5-[6-(4-phenylpiperazino)decanoyl]phenyl]urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H40N4O2S/c1-3-4-10-23(31-17-19-32(20-18-31)24-11-6-5-7-12-24)13-8-9-14-26(33)22-15-16-27(35-2)25(21-22)30-28(29)34/h5-7,11-12,15-16,21,23H,3-4,8-10,13-14,17-20H2,1-2H3,(H3,29,30,34)

> <PUBCHEM_IUPAC_INCHIKEY>
MYEUCBADXPATTD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
496.28719770

> <PUBCHEM_MOLECULAR_FORMULA>
C28H40N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
496.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CCCCC(=O)C1=CC(=C(C=C1)SC)NC(=O)N)N2CCN(CC2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CCCCC(=O)C1=CC(=C(C=C1)SC)NC(=O)N)N2CCN(CC2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.28719770

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
18  22  8
18  23  8
22  25  8
23  26  8
25  27  8
26  27  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
8  12  3

$$$$