
 CHEMBL520297

 61 65  0  0  0  0  0  0  0  0999 V2000
    0.3717    1.5963    2.6518 C   0  0  0  0  0
    0.1336    2.8074    1.7616 C   0  0  0  0  0
    1.3496    3.2197    1.0729 N   0  0  0  0  0
    2.2049    4.1040    1.7451 C   0  0  0  0  0
    2.0071    4.5534    2.8694 O   0  0  0  0  0
    3.3582    4.4363    0.9870 C   0  0  0  0  0
    3.6185    3.9374   -0.2459 C   0  0  0  0  0
    2.7664    3.0559   -0.8253 N   0  0  0  0  0
    1.6166    2.6529   -0.1859 C   0  0  0  0  0
    0.8800    1.8267   -0.7256 O   0  0  0  0  0
    4.7724    4.4200   -0.7665 N   0  0  0  0  0
    5.2580    5.2272    0.1703 C   0  0  0  0  0
    4.4042    5.2621    1.2603 N   0  0  0  0  0
    6.4857    6.0232    0.0883 C   0  0  0  0  0
    6.9578    6.4558   -1.1615 C   0  0  0  0  0
    8.0911    7.2721   -1.2595 C   0  0  0  0  0
    8.7792    7.6317   -0.0996 C   0  0  0  0  0
    8.3287    7.2003    1.1518 C   0  0  0  0  0
    7.1930    6.3929    1.2421 C   0  0  0  0  0
   10.1557    8.7589   -0.1795 S   0  0  0  0  0
    9.9663    9.5935   -1.3461 O   0  0  0  0  0
   10.2919    9.3457    1.1381 O   0  0  0  0  0
   11.4876    7.7635   -0.4316 N   0  0  0  0  0
   11.9013    6.8124    0.6281 C   0  0  0  0  0
   11.6093    5.3455    0.2386 C   0  0  0  0  0
   12.0884    4.9385   -1.1016 N   0  0  0  0  0
   11.5554    5.8954   -2.0954 C   0  0  0  0  0
   11.8695    7.3705   -1.8075 C   0  0  0  0  0
   13.5594    4.8332   -1.1196 C   0  0  0  0  0
   14.1322    4.3967   -2.4531 C   0  0  0  0  0
   13.7392    3.1829   -3.0404 C   0  0  0  0  0
   14.2621    2.7939   -4.2746 C   0  0  0  0  0
   15.1816    3.6128   -4.9185 C   0  0  0  0  0
   15.5916    4.8131   -4.3514 C   0  0  0  0  0
   15.0696    5.2052   -3.1182 C   0  0  0  0  0
   15.6800    3.2413   -6.1050 F   0  0  0  0  0
   -0.5563    1.3064    3.1542 H   0  0  0  0  0
    1.1223    1.8118    3.4194 H   0  0  0  0  0
    0.7274    0.7414    2.0679 H   0  0  0  0  0
   -0.2383    3.6387    2.3715 H   0  0  0  0  0
   -0.6453    2.5736    1.0274 H   0  0  0  0  0
    2.9881    2.6809   -1.7358 H   0  0  0  0  0
    4.5156    5.8235    2.0936 H   0  0  0  0  0
    6.4198    6.1780   -2.0676 H   0  0  0  0  0
    8.4134    7.6315   -2.2341 H   0  0  0  0  0
    8.8435    7.5011    2.0621 H   0  0  0  0  0
    6.8739    6.0626    2.2276 H   0  0  0  0  0
   11.4035    7.0360    1.5770 H   0  0  0  0  0
   12.9724    6.9551    0.8102 H   0  0  0  0  0
   12.0217    4.6758    1.0034 H   0  0  0  0  0
   10.5249    5.1810    0.2660 H   0  0  0  0  0
   11.8932    5.6425   -3.1066 H   0  0  0  0  0
   10.4668    5.7661   -2.1274 H   0  0  0  0  0
   12.9433    7.5621   -1.9215 H   0  0  0  0  0
   11.3751    7.9961   -2.5564 H   0  0  0  0  0
   13.8728    4.0812   -0.3828 H   0  0  0  0  0
   14.0341    5.7723   -0.8128 H   0  0  0  0  0
   13.0111    2.5471   -2.5402 H   0  0  0  0  0
   13.9551    1.8619   -4.7379 H   0  0  0  0  0
   16.3122    5.4350   -4.8727 H   0  0  0  0  0
   15.3959    6.1472   -2.6826 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 32 33  2  0  0  0
 32 59  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 60  1  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL520297

>  <PubChem CID>
44186623

>  <Formula>
C24H25FN6O4S

>  <Molecular Weight>
512.560000

>  <IUPAC Name>
1-ethyl-8-[4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-3,7-dihydropurine-2,6-dione

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)N4CCN(CC4)CC5=CC=C(C=C5)F

>  <Isomeric SMILES>
CCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)N4CCN(CC4)CC5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C24H25FN6O4S/c1-2-31-23(32)20-22(28-24(31)33)27-21(26-20)17-5-9-19(10-6-17)36(34,35)30-13-11-29(12-14-30)15-16-3-7-18(25)8-4-16/h3-10H,2,11-15H2,1H3,(H,26,27)(H,28,33)

>  <InChI Key>
AQZAJVBRYMBFPK-UHFFFAOYSA-N

