
 CHEMBL159838

 77 79  0  0  0  0  0  0  0  0999 V2000
    7.0784   16.9824   -4.3286 C   0  0  0  0  0
    8.2445   16.3507   -3.5855 C   0  0  0  0  0
    7.8503   15.0163   -2.9524 C   0  0  0  0  0
    9.0239   14.3963   -2.1930 C   0  0  0  0  0
    8.6414   13.0530   -1.5690 C   0  0  0  0  0
    9.8110   12.4590   -0.7833 C   0  0  0  0  0
    9.4444   11.1123   -0.1586 C   0  0  0  0  0
   10.6068   10.5614    0.6685 C   0  0  0  0  0
   10.3089    9.2509    1.2460 N   0  0  0  0  0
    9.6067    9.2635    2.5245 C   0  0  0  0  0
   10.4252    8.0276    0.5833 C   0  0  0  0  0
    9.9940    6.9859    1.0866 O   0  0  0  0  0
   11.1386    7.9704   -0.7768 C   0  0  0  0  0
   12.4951    7.4092   -0.6141 N   0  0  0  0  0
   13.5572    8.2379   -0.2995 C   0  0  0  0  0
   14.7611    7.7751    0.0569 C   0  0  0  0  0
   14.8949    6.2958    0.2042 C   0  0  0  0  0
   15.9111    5.8352    0.7130 O   0  0  0  0  0
   13.8803    5.5053   -0.2699 N   0  0  0  0  0
   12.7580    6.0422   -0.6281 C   0  0  0  0  0
   11.5503    4.9093   -1.2330 S   0  0  0  0  0
   12.6050    3.9668   -2.3724 C   0  0  0  0  0
   11.8225    2.9169   -3.1245 C   0  0  0  0  0
   11.0015    3.2713   -4.2082 C   0  0  0  0  0
   10.2835    2.2937   -4.8987 C   0  0  0  0  0
   10.3856    0.9638   -4.5086 C   0  0  0  0  0
   11.1884    0.5919   -3.4377 C   0  0  0  0  0
   11.9038    1.5677   -2.7425 C   0  0  0  0  0
    9.6988    0.0266   -5.1752 F   0  0  0  0  0
   15.9464    8.6275    0.3990 C   0  0  0  0  0
   16.9618    8.6799   -0.7036 C   0  0  0  0  0
   18.0303    7.8088   -0.7747 C   0  0  0  0  0
   18.9305    7.8105   -1.7759 N   0  0  0  0  0
   18.7455    8.7213   -2.7399 C   0  0  0  0  0
   17.7445    9.6163   -2.7799 N   0  0  0  0  0
   16.8718    9.5689   -1.7559 C   0  0  0  0  0
   19.6578    8.6576   -3.7684 O   0  0  0  0  0
   19.6912    9.8036   -4.6139 C   0  0  0  0  0
   20.6024   10.8701   -4.0299 C   0  0  0  0  0
    7.3857   17.9315   -4.7787 H   0  0  0  0  0
    6.2436   17.1832   -3.6496 H   0  0  0  0  0
    6.7211   16.3265   -5.1288 H   0  0  0  0  0
    8.5936   17.0428   -2.8103 H   0  0  0  0  0
    9.0762   16.1996   -4.2836 H   0  0  0  0  0
    7.5097   14.3253   -3.7330 H   0  0  0  0  0
    7.0086   15.1692   -2.2659 H   0  0  0  0  0
    9.3553   15.0856   -1.4067 H   0  0  0  0  0
    9.8705   14.2548   -2.8760 H   0  0  0  0  0
    8.3333   12.3552   -2.3570 H   0  0  0  0  0
    7.7818   13.1883   -0.9014 H   0  0  0  0  0
   10.1135   13.1588    0.0053 H   0  0  0  0  0
   10.6735   12.3306   -1.4489 H   0  0  0  0  0
    9.1718   10.4004   -0.9469 H   0  0  0  0  0
    8.5599   11.2288    0.4790 H   0  0  0  0  0
   10.8522   11.2497    1.4864 H   0  0  0  0  0
   11.5055   10.4950    0.0526 H   0  0  0  0  0
    8.5913    9.6374    2.3657 H   0  0  0  0  0
   10.1371    9.9227    3.2181 H   0  0  0  0  0
    9.5498    8.2690    2.9746 H   0  0  0  0  0
   11.1909    8.9490   -1.2587 H   0  0  0  0  0
   10.5157    7.3809   -1.4574 H   0  0  0  0  0
   13.3629    9.3018   -0.3781 H   0  0  0  0  0
   13.4197    3.4870   -1.8188 H   0  0  0  0  0
   13.0677    4.6530   -3.0917 H   0  0  0  0  0
   10.9149    4.3112   -4.5151 H   0  0  0  0  0
    9.6453    2.5597   -5.7348 H   0  0  0  0  0
   11.2515   -0.4522   -3.1488 H   0  0  0  0  0
   12.5264    1.2712   -1.9003 H   0  0  0  0  0
   16.4163    8.2799    1.3279 H   0  0  0  0  0
   15.6206    9.6526    0.6232 H   0  0  0  0  0
   18.1984    7.0494   -0.0137 H   0  0  0  0  0
   16.0641   10.2928   -1.8190 H   0  0  0  0  0
   18.6964   10.1990   -4.8499 H   0  0  0  0  0
   20.1142    9.4723   -5.5692 H   0  0  0  0  0
   20.2308   11.2235   -3.0631 H   0  0  0  0  0
   20.6828   11.7247   -4.7075 H   0  0  0  0  0
   21.6046   10.4632   -3.8571 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  5 50  1  0  0  0
  6  7  1  0  0  0
  6 51  1  0  0  0
  6 52  1  0  0  0
  7  8  1  0  0  0
  7 53  1  0  0  0
  7 54  1  0  0  0
  8  9  1  0  0  0
  8 55  1  0  0  0
  8 56  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 57  1  0  0  0
 10 58  1  0  0  0
 10 59  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 60  1  0  0  0
 13 61  1  0  0  0
 14 20  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 62  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 63  1  0  0  0
 22 64  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 65  1  0  0  0
 25 26  2  0  0  0
 25 66  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 67  1  0  0  0
 28 68  1  0  0  0
 30 31  1  0  0  0
 30 69  1  0  0  0
 30 70  1  0  0  0
 31 36  1  0  0  0
 31 32  2  0  0  0
 32 33  1  0  0  0
 32 71  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 36 72  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 73  1  0  0  0
 38 74  1  0  0  0
 39 75  1  0  0  0
 39 76  1  0  0  0
 39 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL159838

>  <PubChem CID>
17899988

>  <Formula>
C29H38FN5O3S

>  <Molecular Weight>
555.713000

>  <IUPAC Name>
2-[5-[(2-ethoxypyrimidin-5-yl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]-N-methyl-N-octylacetamide

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCN(C)C(=O)CN1C=C(C(=O)N=C1SCC2=CC=C(C=C2)F)CC3=CN=C(N=C3)OCC

>  <Isomeric SMILES>
CCCCCCCCN(C)C(=O)CN1C=C(C(=O)N=C1SCC2=CC=C(C=C2)F)CC3=CN=C(N=C3)OCC

>  <InChI Std. ID>
InChI=1S/C29H38FN5O3S/c1-4-6-7-8-9-10-15-34(3)26(36)20-35-19-24(16-23-17-31-28(32-18-23)38-5-2)27(37)33-29(35)39-21-22-11-13-25(30)14-12-22/h11-14,17-19H,4-10,15-16,20-21H2,1-3H3

>  <InChI Key>
AMQRIPVPGGIHKY-UHFFFAOYSA-N

