
 CHEMBL3828578

 61 61  0  0  0  0  0  0  0  0999 V2000
    7.8425    3.2354   -7.5729 C   0  0  0  0  0
    8.3505    4.6565   -7.7585 C   0  0  0  0  0
    7.2367    5.7078   -7.7788 C   0  0  0  0  0
    6.3673    5.7812   -6.5182 C   0  0  0  0  0
    7.1743    6.0835   -5.2559 C   0  0  0  0  0
    6.2787    6.2078   -4.0206 C   0  0  0  0  0
    7.0578    6.6312   -2.7711 C   0  0  0  0  0
    8.0961    5.5975   -2.3233 C   0  0  0  0  0
    8.8854    6.0266   -1.0834 C   0  0  0  0  0
    9.7382    7.2723   -1.3340 C   0  0  0  0  0
   10.6595    7.5737   -0.1535 C   0  0  0  0  0
   11.4986    8.8242   -0.4286 C   0  0  0  0  0
   12.4107    9.2063    0.7383 C   0  0  0  0  0
   13.5045    8.1695    1.0096 C   0  0  0  0  0
   14.5057    8.6059    2.0857 C   0  0  0  0  0
   13.8336    8.8667    3.4317 C   0  0  0  0  0
   15.0748    9.1406    4.7296 S   0  0  0  0  0
   14.0209    9.4696    6.0714 C   0  0  0  0  0
   12.8239    9.9305    5.9276 N   0  0  0  0  0
   12.1227   10.1429    7.0776 C   0  0  0  0  0
   12.5761    9.9009    8.3094 C   0  0  0  0  0
   13.9384    9.3690    8.4401 C   0  0  0  0  0
   14.4263    9.1056    9.5320 O   0  0  0  0  0
   14.6030    9.1927    7.2663 N   0  0  0  0  0
   10.8605   10.6465    6.9086 O   0  0  0  0  0
    8.6740    2.5269   -7.6461 H   0  0  0  0  0
    7.1091    2.9779   -8.3433 H   0  0  0  0  0
    7.3780    3.0988   -6.5919 H   0  0  0  0  0
    8.8940    4.7115   -8.7094 H   0  0  0  0  0
    9.0820    4.8883   -6.9765 H   0  0  0  0  0
    6.5837    5.5167   -8.6392 H   0  0  0  0  0
    7.6937    6.6904   -7.9509 H   0  0  0  0  0
    5.8106    4.8460   -6.3902 H   0  0  0  0  0
    5.6184    6.5697   -6.6644 H   0  0  0  0  0
    7.7394    7.0128   -5.3965 H   0  0  0  0  0
    7.8993    5.2808   -5.0942 H   0  0  0  0  0
    5.7650    5.2574   -3.8337 H   0  0  0  0  0
    5.5019    6.9586   -4.2113 H   0  0  0  0  0
    6.3464    6.7990   -1.9534 H   0  0  0  0  0
    7.5379    7.5942   -2.9754 H   0  0  0  0  0
    8.8104    5.3952   -3.1284 H   0  0  0  0  0
    7.5879    4.6501   -2.1062 H   0  0  0  0  0
    9.5380    5.1946   -0.7902 H   0  0  0  0  0
    8.2002    6.2036   -0.2461 H   0  0  0  0  0
    9.0921    8.1395   -1.5084 H   0  0  0  0  0
   10.3423    7.1285   -2.2382 H   0  0  0  0  0
   11.3099    6.7098    0.0196 H   0  0  0  0  0
   10.0620    7.7208    0.7543 H   0  0  0  0  0
   10.8262    9.6681   -0.6288 H   0  0  0  0  0
   12.1003    8.6786   -1.3338 H   0  0  0  0  0
   11.7934    9.3540    1.6315 H   0  0  0  0  0
   12.8794   10.1714    0.5104 H   0  0  0  0  0
   14.0559    7.9734    0.0819 H   0  0  0  0  0
   13.0546    7.2193    1.3183 H   0  0  0  0  0
   15.0323    9.5070    1.7473 H   0  0  0  0  0
   15.2566    7.8117    2.1845 H   0  0  0  0  0
   13.2110    8.0118    3.7171 H   0  0  0  0  0
   13.1977    9.7538    3.3605 H   0  0  0  0  0
   11.9964   10.0782    9.2028 H   0  0  0  0  0
   15.5431    8.8311    7.2955 H   0  0  0  0  0
   10.7985   10.7446    5.9409 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 53  1  0  0  0
 14 54  1  0  0  0
 15 16  1  0  0  0
 15 55  1  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 16 58  1  0  0  0
 17 18  1  0  0  0
 18 24  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 60  1  0  0  0
 25 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3828578

>  <PubChem CID>
127045478

>  <Formula>
C20H36N2O2S

>  <Molecular Weight>
368.580000

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

>  <XlogP>
7.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCCCCCCCCSC1=NC(=CC(=O)N1)O

>  <Isomeric SMILES>
CCCCCCCCCCCCCCCCSC1=NC(=CC(=O)N1)O

>  <InChI Std. ID>
InChI=1S/C20H36N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25-20-21-18(23)17-19(24)22-20/h17H,2-16H2,1H3,(H2,21,22,23,24)

>  <InChI Key>
AGZQPVQOOXJGEV-UHFFFAOYSA-N

