
 CHEMBL521687

 69 71  0  0  0  0  0  0  0  0999 V2000
    2.9420    3.3461    1.0748 C   0  0  0  0  0
    4.1011    2.0385    1.5492 S   0  0  0  0  0
    5.6399    2.7746    0.9632 C   0  0  0  0  0
    6.0442    3.9769    1.5752 C   0  0  0  0  0
    7.1943    4.6432    1.1599 C   0  0  0  0  0
    7.9602    4.1100    0.1357 C   0  0  0  0  0
    7.5836    2.9043   -0.4639 C   0  0  0  0  0
    6.4270    2.1985   -0.0697 C   0  0  0  0  0
    6.0828    0.9572   -0.6661 N   0  0  0  0  0
    6.4055   -0.1853    0.2280 C   0  0  0  0  0
    6.0065   -1.5421   -0.4099 C   0  0  0  0  0
    6.5319   -1.7695   -1.7823 N   0  0  0  0  0
    6.0665   -0.6263   -2.6037 C   0  0  0  0  0
    6.5008    0.7575   -2.0729 C   0  0  0  0  0
    7.9974   -1.9220   -1.7390 C   0  0  0  0  0
    8.6522   -2.1606   -3.1043 C   0  0  0  0  0
   10.1611   -2.3844   -2.9445 C   0  0  0  0  0
   10.8971   -2.5093   -4.2789 C   0  0  0  0  0
   10.4598   -3.7231   -5.0867 C   0  0  0  0  0
   11.2285   -3.7919   -6.3799 C   0  0  0  0  0
   10.8614   -3.1845   -7.3811 O   0  0  0  0  0
   12.3680   -4.5442   -6.3317 N   0  0  0  0  0
   13.2308   -4.6733   -7.4800 C   0  0  0  0  0
   13.9592   -5.9890   -7.4438 C   0  0  0  0  0
   13.3223   -7.1533   -7.8955 C   0  0  0  0  0
   13.9863   -8.3820   -7.8799 C   0  0  0  0  0
   15.2986   -8.4558   -7.4164 C   0  0  0  0  0
   15.9232   -7.3104   -6.9180 C   0  0  0  0  0
   15.2591   -6.0816   -6.9328 C   0  0  0  0  0
   16.0478   -9.6039   -7.3902 O   0  0  0  0  0
   15.7719  -10.8185   -8.4447 S   0  0  0  0  0
   14.7120  -11.6669   -7.9363 O   0  0  0  0  0
   15.7563  -10.3049   -9.8000 O   0  0  0  0  0
   17.3164  -11.6581   -8.2038 C   0  0  0  0  0
    1.9281    3.0357    1.3413 H   0  0  0  0  0
    2.9819    3.5218   -0.0033 H   0  0  0  0  0
    3.1609    4.2774    1.6039 H   0  0  0  0  0
    5.4613    4.4042    2.3870 H   0  0  0  0  0
    7.4897    5.5735    1.6372 H   0  0  0  0  0
    8.8615    4.6194   -0.1958 H   0  0  0  0  0
    8.2426    2.5208   -1.2352 H   0  0  0  0  0
    5.8776   -0.1092    1.1833 H   0  0  0  0  0
    7.4773   -0.1851    0.4621 H   0  0  0  0  0
    6.3201   -2.3625    0.2474 H   0  0  0  0  0
    4.9104   -1.6030   -0.4521 H   0  0  0  0  0
    6.3888   -0.7431   -3.6440 H   0  0  0  0  0
    4.9691   -0.6598   -2.6450 H   0  0  0  0  0
    7.5875    0.8279   -2.1860 H   0  0  0  0  0
    6.0454    1.5323   -2.7016 H   0  0  0  0  0
    8.2264   -2.7901   -1.1067 H   0  0  0  0  0
    8.4862   -1.0613   -1.2700 H   0  0  0  0  0
    8.4987   -1.2973   -3.7610 H   0  0  0  0  0
    8.1851   -3.0293   -3.5802 H   0  0  0  0  0
   10.3425   -3.2799   -2.3384 H   0  0  0  0  0
   10.5939   -1.5381   -2.3954 H   0  0  0  0  0
   11.9745   -2.5710   -4.0806 H   0  0  0  0  0
   10.7481   -1.5959   -4.8682 H   0  0  0  0  0
    9.3957   -3.6831   -5.3423 H   0  0  0  0  0
   10.6172   -4.6468   -4.5157 H   0  0  0  0  0
   12.6877   -4.9150   -5.4467 H   0  0  0  0  0
   13.9369   -3.8355   -7.4644 H   0  0  0  0  0
   12.6535   -4.5873   -8.4075 H   0  0  0  0  0
   12.3011   -7.1061   -8.2710 H   0  0  0  0  0
   13.4544   -9.2592   -8.2393 H   0  0  0  0  0
   16.9379   -7.3665   -6.5319 H   0  0  0  0  0
   15.7675   -5.1971   -6.5552 H   0  0  0  0  0
   18.1315  -10.9702   -8.4370 H   0  0  0  0  0
   17.3465  -12.5132   -8.8822 H   0  0  0  0  0
   17.3783  -11.9981   -7.1685 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
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 12 15  1  0  0  0
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 15 16  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 17 55  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 18 57  1  0  0  0
 19 20  1  0  0  0
 19 58  1  0  0  0
 19 59  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 60  1  0  0  0
 23 24  1  0  0  0
 23 61  1  0  0  0
 23 62  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 63  1  0  0  0
 26 27  2  0  0  0
 26 64  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 65  1  0  0  0
 29 66  1  0  0  0
 30 31  1  0  0  0
 31 34  1  0  0  0
 31 33  2  0  0  0
 31 32  2  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
 34 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL521687

>  <PubChem CID>
25107581

>  <Formula>
C25H35N3O4S2

>  <Molecular Weight>
505.692000

>  <IUPAC Name>
[4-[[6-[4-(2-methylsulfanylphenyl)piperazin-1-yl]hexanoylamino]methyl]phenyl] methanesulfonate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CSC1=CC=CC=C1N2CCN(CC2)CCCCCC(=O)NCC3=CC=C(C=C3)OS(=O)(=O)C

>  <Isomeric SMILES>
CSC1=CC=CC=C1N2CCN(CC2)CCCCCC(=O)NCC3=CC=C(C=C3)OS(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C25H35N3O4S2/c1-33-24-9-6-5-8-23(24)28-18-16-27(17-19-28)15-7-3-4-10-25(29)26-20-21-11-13-22(14-12-21)32-34(2,30)31/h5-6,8-9,11-14H,3-4,7,10,15-20H2,1-2H3,(H,26,29)

>  <InChI Key>
DINBMKNNYLFNIR-UHFFFAOYSA-N

