
 CHEMBL279688

 56 58  0  0  0  0  0  0  0  0999 V2000
    4.3829   -0.7743   -3.5122 C   0  0  0  0  0
    4.2267   -0.4358   -2.0271 C   0  0  0  0  0
    4.8940   -1.5200   -1.1797 C   0  0  0  0  0
    4.8041    0.9637   -1.7537 C   0  0  0  0  0
    4.6214    1.4418   -0.3072 C   0  0  0  0  0
    5.1297    2.8007   -0.1394 N   0  0  0  0  0
    6.5055    2.9353    0.0721 C   0  0  0  0  0
    7.2957    2.0029    0.1765 O   0  0  0  0  0
    6.9205    4.2859    0.1326 C   0  0  0  0  0
    6.0801    5.3425    0.0106 C   0  0  0  0  0
    6.7512    6.5238    0.0935 N   0  0  0  0  0
    8.0312    6.1959    0.2121 C   0  0  0  0  0
    8.1628    4.8228    0.2840 N   0  0  0  0  0
    9.1585    7.1290    0.2554 C   0  0  0  0  0
   10.4385    6.7616   -0.1896 C   0  0  0  0  0
   11.4894    7.6836   -0.1756 C   0  0  0  0  0
   11.2641    8.9805    0.2920 C   0  0  0  0  0
    9.9969    9.3677    0.7310 C   0  0  0  0  0
    8.9508    8.4408    0.7099 C   0  0  0  0  0
   12.5890   10.1584    0.2566 S   0  0  0  0  0
   13.4997    9.7861   -0.8026 O   0  0  0  0  0
   12.0268   11.4896    0.3370 O   0  0  0  0  0
   13.3511    9.9284    1.6590 O   0  0  0  0  0
    4.7323    5.1678   -0.1955 N   0  0  0  0  0
    4.2208    3.8683   -0.3022 C   0  0  0  0  0
    3.0262    3.6652   -0.5381 O   0  0  0  0  0
    3.8386    6.3128   -0.3477 C   0  0  0  0  0
    3.0154    6.6207    0.9177 C   0  0  0  0  0
    3.9001    7.0053    2.1050 C   0  0  0  0  0
    2.0237    7.7490    0.6253 C   0  0  0  0  0
    3.8805   -0.0285   -4.1372 H   0  0  0  0  0
    3.9413   -1.7505   -3.7386 H   0  0  0  0  0
    5.4386   -0.8047   -3.8037 H   0  0  0  0  0
    3.1548   -0.4267   -1.7933 H   0  0  0  0  0
    5.9815   -1.5130   -1.3101 H   0  0  0  0  0
    4.5267   -2.5133   -1.4595 H   0  0  0  0  0
    4.6763   -1.3837   -0.1161 H   0  0  0  0  0
    4.3216    1.6850   -2.4266 H   0  0  0  0  0
    5.8709    0.9770   -2.0124 H   0  0  0  0  0
    5.1597    0.7839    0.3835 H   0  0  0  0  0
    3.5621    1.4008   -0.0305 H   0  0  0  0  0
    9.0226    4.3048    0.4040 H   0  0  0  0  0
   10.6314    5.7684   -0.5878 H   0  0  0  0  0
   12.4704    7.3894   -0.5444 H   0  0  0  0  0
    9.8077   10.3813    1.0775 H   0  0  0  0  0
    7.9590    8.7475    1.0417 H   0  0  0  0  0
   13.5340   10.8120    2.0424 H   0  0  0  0  0
    3.1538    6.0904   -1.1763 H   0  0  0  0  0
    4.4158    7.1935   -0.6555 H   0  0  0  0  0
    2.4406    5.7300    1.2002 H   0  0  0  0  0
    4.5433    7.8579    1.8628 H   0  0  0  0  0
    4.5384    6.1702    2.4100 H   0  0  0  0  0
    3.2886    7.2791    2.9716 H   0  0  0  0  0
    2.5436    8.6731    0.3499 H   0  0  0  0  0
    1.4024    7.9590    1.5024 H   0  0  0  0  0
    1.3558    7.4771   -0.1988 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6 25  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 24  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL279688

>  <PubChem CID>
10094465

>  <Formula>
C20H26N4O5S

>  <Molecular Weight>
434.511000

>  <IUPAC Name>
4-[1-(3-methylbutyl)-3-(2-methylpropyl)-2,6-dioxo-7H-purin-8-yl]benzenesulfonic acid

>  <XlogP>
4.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)CCN1C(=O)C2=C(N=C(N2)C3=CC=C(C=C3)S(=O)(=O)O)N(C1=O)CC(C)C

>  <Isomeric SMILES>
CC(C)CCN1C(=O)C2=C(N=C(N2)C3=CC=C(C=C3)S(=O)(=O)O)N(C1=O)CC(C)C

>  <InChI Std. ID>
InChI=1S/C20H26N4O5S/c1-12(2)9-10-23-19(25)16-18(24(20(23)26)11-13(3)4)22-17(21-16)14-5-7-15(8-6-14)30(27,28)29/h5-8,12-13H,9-11H2,1-4H3,(H,21,22)(H,27,28,29)

>  <InChI Key>
JXMNUSHGVIUZOA-UHFFFAOYSA-N

