
 CHEMBL3827657

 55 55  0  0  0  0  0  0  0  0999 V2000
    0.9099   -0.0875   -0.0429 C   0  0  0  0  0
    2.4280   -0.0602    0.0348 C   0  0  0  0  0
    2.9668    1.3685   -0.0305 C   0  0  0  0  0
    4.4949    1.3897    0.0331 C   0  0  0  0  0
    5.0339    2.8203   -0.0114 C   0  0  0  0  0
    6.5628    2.8403    0.0300 C   0  0  0  0  0
    7.1001    4.2719    0.0016 C   0  0  0  0  0
    8.6293    4.2945    0.0229 C   0  0  0  0  0
    9.1614    5.7281    0.0091 C   0  0  0  0  0
   10.6906    5.7574    0.0194 C   0  0  0  0  0
   11.2149    7.1939    0.0162 C   0  0  0  0  0
   12.7438    7.2320    0.0277 C   0  0  0  0  0
   13.2610    8.6726   -0.0008 C   0  0  0  0  0
   14.7872    8.7093    0.0269 C   0  0  0  0  0
   15.3681   10.4201   -0.1669 S   0  0  0  0  0
   17.0718   10.1122   -0.1042 C   0  0  0  0  0
   17.6822    9.8444    0.9978 N   0  0  0  0  0
   19.0313    9.6358    0.9173 C   0  0  0  0  0
   19.7231    9.6550   -0.2285 C   0  0  0  0  0
   18.9893    9.9283   -1.4712 C   0  0  0  0  0
   19.5524    9.9199   -2.5602 O   0  0  0  0  0
   17.6643   10.1806   -1.3211 N   0  0  0  0  0
   19.6648    9.3947    2.1170 O   0  0  0  0  0
    0.5460   -1.1182    0.0136 H   0  0  0  0  0
    0.5578    0.3458   -0.9845 H   0  0  0  0  0
    0.4642    0.4761    0.7830 H   0  0  0  0  0
    2.8409   -0.6528   -0.7899 H   0  0  0  0  0
    2.7488   -0.5362    0.9688 H   0  0  0  0  0
    2.5554    1.9543    0.8005 H   0  0  0  0  0
    2.6317    1.8461   -0.9594 H   0  0  0  0  0
    4.9047    0.8158   -0.8070 H   0  0  0  0  0
    4.8318    0.8996    0.9546 H   0  0  0  0  0
    4.6353    3.3889    0.8377 H   0  0  0  0  0
    4.6853    3.3168   -0.9252 H   0  0  0  0  0
    6.9603    2.2810   -0.8256 H   0  0  0  0  0
    6.9133    2.3348    0.9381 H   0  0  0  0  0
    6.7120    4.8261    0.8649 H   0  0  0  0  0
    6.7385    4.7826   -0.8993 H   0  0  0  0  0
    9.0169    3.7494   -0.8463 H   0  0  0  0  0
    8.9929    3.7762    0.9186 H   0  0  0  0  0
    8.7781    6.2697    0.8825 H   0  0  0  0  0
    8.7908    6.2490   -0.8822 H   0  0  0  0  0
   11.0742    5.2238   -0.8588 H   0  0  0  0  0
   11.0636    5.2314    0.9065 H   0  0  0  0  0
   10.8289    7.7280    0.8931 H   0  0  0  0  0
   10.8409    7.7183   -0.8717 H   0  0  0  0  0
   13.1309    6.6872   -0.8422 H   0  0  0  0  0
   13.1193    6.7219    0.9230 H   0  0  0  0  0
   12.8590    9.2206    0.8607 H   0  0  0  0  0
   12.8852    9.1657   -0.9069 H   0  0  0  0  0
   15.1950    8.1075   -0.7927 H   0  0  0  0  0
   15.1595    8.2983    0.9715 H   0  0  0  0  0
   20.7868    9.4842   -0.3074 H   0  0  0  0  0
   17.1124   10.3844   -2.1386 H   0  0  0  0  0
   20.6177    9.3047    1.9627 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 16 22  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 22  1  0  0  0
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 23 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3827657

>  <PubChem CID>
127045477

>  <Formula>
C18H32N2O2S

>  <Molecular Weight>
340.526000

>  <IUPAC Name>
4-hydroxy-2-tetradecylsulfanyl-1H-pyrimidin-6-one

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCCCCCCSC1=NC(=CC(=O)N1)O

>  <Isomeric SMILES>
CCCCCCCCCCCCCCSC1=NC(=CC(=O)N1)O

>  <InChI Std. ID>
InChI=1S/C18H32N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-18-19-16(21)15-17(22)20-18/h15H,2-14H2,1H3,(H2,19,20,21,22)

>  <InChI Key>
GACUADRCXFAFEC-UHFFFAOYSA-N

