
 CHEMBL115608

 48 49  0  0  0  0  0  0  0  0999 V2000
    3.1035   -0.8457    2.8733 C   0  0  0  0  0
    3.3631   -0.3657    1.4544 C   0  0  0  0  0
    3.9931    1.0261    1.4398 C   0  0  0  0  0
    4.2396    1.5080    0.0088 C   0  0  0  0  0
    4.8496    2.8333   -0.0185 N   0  0  0  0  0
    4.0727    3.9660   -0.0178 C   0  0  0  0  0
    4.6253    5.2065   -0.0404 C   0  0  0  0  0
    6.0206    5.4466   -0.0513 C   0  0  0  0  0
    6.4914    6.5783   -0.1073 O   0  0  0  0  0
    6.7726    4.2688    0.0078 N   0  0  0  0  0
    6.2427    2.9602    0.0027 C   0  0  0  0  0
    6.9795    1.9695    0.0146 O   0  0  0  0  0
    8.2249    4.4067    0.0081 C   0  0  0  0  0
    8.7887    4.4281   -1.4155 C   0  0  0  0  0
   10.3111    4.5581   -1.4064 C   0  0  0  0  0
   10.8765    4.5909   -2.8172 C   0  0  0  0  0
    3.5755    6.0750   -0.0535 N   0  0  0  0  0
    2.4265    5.3151   -0.0218 C   0  0  0  0  0
    2.7128    4.0247   -0.0005 N   0  0  0  0  0
    1.0655    5.9194   -0.0093 C   0  0  0  0  0
    0.5367    6.0491    1.4092 C   0  0  0  0  0
   -0.8147    6.6900    1.3756 C   0  0  0  0  0
   -1.0353    7.8831    1.2464 O   0  0  0  0  0
   -1.8219    5.8026    1.4460 O   0  0  0  0  0
    2.6546   -1.8438    2.8595 H   0  0  0  0  0
    2.4171   -0.1719    3.3959 H   0  0  0  0  0
    4.0349   -0.8999    3.4459 H   0  0  0  0  0
    2.4168   -0.3520    0.9011 H   0  0  0  0  0
    4.0245   -1.0789    0.9488 H   0  0  0  0  0
    4.9399    1.0101    1.9937 H   0  0  0  0  0
    3.3368    1.7342    1.9608 H   0  0  0  0  0
    3.3013    1.5334   -0.5586 H   0  0  0  0  0
    4.8997    0.8016   -0.5088 H   0  0  0  0  0
    8.6709    3.5801    0.5741 H   0  0  0  0  0
    8.5009    5.3310    0.5293 H   0  0  0  0  0
    8.3493    5.2634   -1.9748 H   0  0  0  0  0
    8.4994    3.5112   -1.9436 H   0  0  0  0  0
   10.7528    3.7159   -0.8615 H   0  0  0  0  0
   10.6037    5.4745   -0.8806 H   0  0  0  0  0
   10.6256    3.6752   -3.3620 H   0  0  0  0  0
   11.9670    4.6798   -2.7863 H   0  0  0  0  0
   10.4820    5.4440   -3.3782 H   0  0  0  0  0
    3.6373    7.0859   -0.0773 H   0  0  0  0  0
    0.3908    5.2908   -0.6036 H   0  0  0  0  0
    1.0849    6.8996   -0.5024 H   0  0  0  0  0
    1.1922    6.6711    2.0309 H   0  0  0  0  0
    0.4722    5.0749    1.9083 H   0  0  0  0  0
   -2.6369    6.3446    1.3893 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6 19  1  0  0  0
  6  7  2  0  0  0
  7 17  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL115608

>  <PubChem CID>
11724565

>  <Formula>
C16H24N4O4

>  <Molecular Weight>
336.392000

>  <IUPAC Name>
3-(1,3-dibutyl-2,6-dioxo-7H-purin-8-yl)propanoic acid

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCN1C2=C(C(=O)N(C1=O)CCCC)NC(=N2)CCC(=O)O

>  <Isomeric SMILES>
CCCCN1C2=C(C(=O)N(C1=O)CCCC)NC(=N2)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C16H24N4O4/c1-3-5-9-19-14-13(17-11(18-14)7-8-12(21)22)15(23)20(16(19)24)10-6-4-2/h3-10H2,1-2H3,(H,17,18)(H,21,22)

>  <InChI Key>
BLBRCZMSXDKMIY-UHFFFAOYSA-N

