
 CHEMBL603861

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.3732    0.5138   -0.6140 C   0  0  0  0  0
    2.7735    0.3070   -0.3313 N   0  0  0  0  0
    3.4526   -0.8921   -0.2047 C   0  0  0  0  0
    4.7409   -0.6728    0.0123 N   0  0  0  0  0
    4.8626    0.6742    0.1231 C   0  0  0  0  0
    3.6761    1.3063   -0.0767 C   0  0  0  0  0
    3.5278    2.7174    0.0224 C   0  0  0  0  0
    2.4731    3.2988   -0.2126 O   0  0  0  0  0
    4.7073    3.3626    0.4065 N   0  0  0  0  0
    5.9685    2.7483    0.5351 C   0  0  0  0  0
    6.9857    3.4218    0.7209 O   0  0  0  0  0
    6.0151    1.3610    0.4165 N   0  0  0  0  0
    7.2586    0.6531    0.6896 C   0  0  0  0  0
    7.2678    0.1871    2.1047 C   0  0  0  0  0
    6.7960   -0.9509    2.7281 C   0  0  0  0  0
    7.0869   -0.8034    4.1048 C   0  0  0  0  0
    7.7197    0.4103    4.2340 C   0  0  0  0  0
    7.8368    1.0178    3.0258 O   0  0  0  0  0
    4.6430    4.8058    0.6056 C   0  0  0  0  0
    4.9186    5.5905   -0.6766 C   0  0  0  0  0
    4.8183    6.9873   -0.3908 O   0  0  0  0  0
    5.0713    7.7788   -1.5435 C   0  0  0  0  0
    2.8237   -2.2527   -0.2281 C   0  0  0  0  0
    2.5380   -2.7521    1.1623 C   0  0  0  0  0
    1.3439   -2.4367    1.8114 C   0  0  0  0  0
    1.0981   -2.8370    3.1239 C   0  0  0  0  0
    2.0614   -3.5682    3.8170 C   0  0  0  0  0
    3.2607   -3.8956    3.1867 C   0  0  0  0  0
    3.4888   -3.4866    1.8735 C   0  0  0  0  0
    4.6528   -3.8147    1.2953 F   0  0  0  0  0
    0.4046   -1.7267    1.1701 F   0  0  0  0  0
    0.9192   -0.4005   -0.9958 H   0  0  0  0  0
    1.2803    1.2878   -1.3803 H   0  0  0  0  0
    0.8784    0.8243    0.3094 H   0  0  0  0  0
    8.1177    1.3074    0.5049 H   0  0  0  0  0
    7.3514   -0.1961    0.0023 H   0  0  0  0  0
    6.2912   -1.7736    2.2388 H   0  0  0  0  0
    6.8601   -1.4932    4.9048 H   0  0  0  0  0
    8.1257    0.9594    5.0719 H   0  0  0  0  0
    5.3591    5.1065    1.3805 H   0  0  0  0  0
    3.6554    5.0815    0.9962 H   0  0  0  0  0
    4.1890    5.3232   -1.4499 H   0  0  0  0  0
    5.9226    5.3642   -1.0539 H   0  0  0  0  0
    5.0005    8.8321   -1.2593 H   0  0  0  0  0
    4.3256    7.5745   -2.3176 H   0  0  0  0  0
    6.0777    7.5874   -1.9279 H   0  0  0  0  0
    3.5088   -2.9470   -0.7318 H   0  0  0  0  0
    1.9107   -2.2757   -0.8313 H   0  0  0  0  0
    0.1593   -2.5691    3.5996 H   0  0  0  0  0
    1.8806   -3.8782    4.8430 H   0  0  0  0  0
    4.0256   -4.4621    3.7097 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  6  1  0  0  0
  3  4  2  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  5 12  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 19  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 35  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL603861

>  <PubChem CID>
46227974

>  <Formula>
C21H20F2N4O4

>  <Molecular Weight>
430.412000

>  <IUPAC Name>
8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-(2-methoxyethyl)-7-methylpurine-2,6-dione

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1C(=NC2=C1C(=O)N(C(=O)N2CC3=CC=CO3)CCOC)CC4=C(C=CC=C4F)F

>  <Isomeric SMILES>
CN1C(=NC2=C1C(=O)N(C(=O)N2CC3=CC=CO3)CCOC)CC4=C(C=CC=C4F)F

>  <InChI Std. ID>
InChI=1S/C21H20F2N4O4/c1-25-17(11-14-15(22)6-3-7-16(14)23)24-19-18(25)20(28)26(8-10-30-2)21(29)27(19)12-13-5-4-9-31-13/h3-7,9H,8,10-12H2,1-2H3

>  <InChI Key>
ACRHQCILRCGEKI-UHFFFAOYSA-N

