
 CHEMBL164039

 60 61  0  0  0  0  0  0  0  0999 V2000
    0.5466    1.5559    1.8856 C   0  0  0  0  0
    2.0575    1.4298    1.7807 C   0  0  0  0  0
    2.5212    1.4110    0.3196 C   0  0  0  0  0
    4.0363    1.4083    0.2281 C   0  0  0  0  0
    4.7557    2.6194    0.1060 C   0  0  0  0  0
    6.1510    2.6134    0.1466 C   0  0  0  0  0
    6.8492    1.4582    0.3191 N   0  0  0  0  0
    6.1802    0.2789    0.4102 C   0  0  0  0  0
    4.7846    0.2155    0.3348 C   0  0  0  0  0
    4.1333   -1.1081    0.3094 C   0  0  0  0  0
    4.0545   -1.8075    1.3079 O   0  0  0  0  0
    3.5629   -1.6226   -1.2706 S   0  0  0  0  0
    4.5616   -3.1214   -1.4687 C   0  0  0  0  0
    4.2593   -3.7607   -2.8128 C   0  0  0  0  0
    7.0737   -0.9257    0.5971 C   0  0  0  0  0
    8.0171   -1.0776   -0.5939 C   0  0  0  0  0
    9.0513   -2.5624   -0.4080 S   0  0  0  0  0
    9.7900   -2.5018   -2.0019 C   0  0  0  0  0
    9.1680   -2.8389   -3.0006 O   0  0  0  0  0
   11.1797   -1.9345   -2.0275 C   0  0  0  0  0
    7.0087    3.8032    0.0161 C   0  0  0  0  0
    6.8748    4.9135    0.8669 C   0  0  0  0  0
    7.7022    6.0314    0.7267 C   0  0  0  0  0
    8.6891    6.0511   -0.2555 C   0  0  0  0  0
    8.8546    4.9541   -1.0948 C   0  0  0  0  0
    8.0231    3.8401   -0.9577 C   0  0  0  0  0
    4.0578    3.8768   -0.1969 C   0  0  0  0  0
    4.0017    4.3652   -1.3105 O   0  0  0  0  0
    3.4739    4.3265    0.9370 O   0  0  0  0  0
    2.6551    5.4970    0.7868 C   0  0  0  0  0
    3.4747    6.7389    1.0717 C   0  0  0  0  0
    0.2406    1.5738    2.9365 H   0  0  0  0  0
    0.0475    0.7114    1.4002 H   0  0  0  0  0
    0.1971    2.4810    1.4157 H   0  0  0  0  0
    2.3774    0.5133    2.2903 H   0  0  0  0  0
    2.5201    2.2636    2.3213 H   0  0  0  0  0
    2.1051    2.2688   -0.2205 H   0  0  0  0  0
    2.0923    0.5429   -0.1882 H   0  0  0  0  0
    4.3474   -3.8258   -0.6592 H   0  0  0  0  0
    5.6216   -2.8561   -1.4238 H   0  0  0  0  0
    3.2171   -4.0923   -2.8728 H   0  0  0  0  0
    4.8959   -4.6387   -2.9603 H   0  0  0  0  0
    4.4530   -3.0705   -3.6413 H   0  0  0  0  0
    6.4990   -1.8444    0.7388 H   0  0  0  0  0
    7.6474   -0.7759    1.5210 H   0  0  0  0  0
    8.6804   -0.2092   -0.6803 H   0  0  0  0  0
    7.4433   -1.1505   -1.5246 H   0  0  0  0  0
   11.8182   -2.4444   -1.3037 H   0  0  0  0  0
   11.1427   -0.8632   -1.8096 H   0  0  0  0  0
   11.6074   -2.0748   -3.0243 H   0  0  0  0  0
    6.1290    4.9156    1.6591 H   0  0  0  0  0
    7.5783    6.8842    1.3895 H   0  0  0  0  0
    9.3334    6.9207   -0.3625 H   0  0  0  0  0
    9.6292    4.9621   -1.8566 H   0  0  0  0  0
    8.1685    2.9885   -1.6198 H   0  0  0  0  0
    1.8398    5.4139    1.5135 H   0  0  0  0  0
    2.1947    5.5437   -0.2067 H   0  0  0  0  0
    3.9215    6.6837    2.0699 H   0  0  0  0  0
    2.8527    7.6365    1.0127 H   0  0  0  0  0
    4.2982    6.8359    0.3571 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
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 17 18  1  0  0  0
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 18 19  2  0  0  0
 20 48  1  0  0  0
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 21 26  1  0  0  0
 22 23  1  0  0  0
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 24 25  1  0  0  0
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 26 55  1  0  0  0
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 29 30  1  0  0  0
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 30 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL164039

>  <PubChem CID>
9804259

>  <Formula>
C24H29NO4S2

>  <Molecular Weight>
459.619000

>  <IUPAC Name>
ethyl 6-(2-acetylsulfanylethyl)-5-ethylsulfanylcarbonyl-2-phenyl-4-propylpyridine-3-carboxylate

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC1=C(C(=NC(=C1C(=O)SCC)CCSC(=O)C)C2=CC=CC=C2)C(=O)OCC

>  <Isomeric SMILES>
CCCC1=C(C(=NC(=C1C(=O)SCC)CCSC(=O)C)C2=CC=CC=C2)C(=O)OCC

>  <InChI Std. ID>
InChI=1S/C24H29NO4S2/c1-5-11-18-20(24(28)30-7-3)19(14-15-31-16(4)26)25-22(17-12-9-8-10-13-17)21(18)23(27)29-6-2/h8-10,12-13H,5-7,11,14-15H2,1-4H3

>  <InChI Key>
AGVUBFBBRYYSDN-UHFFFAOYSA-N

