
 CHEMBL3291305

 47 49  0  0  0  0  0  0  0  0999 V2000
    5.7962    3.1734    4.9713 C   0  0  0  0  0
    5.2690    3.9656    3.7854 C   0  0  0  0  0
    5.6468    3.3018    2.4607 C   0  0  0  0  0
    5.1172    4.1003    1.2688 C   0  0  0  0  0
    5.4416    3.4581   -0.0882 C   0  0  0  0  0
    6.9353    3.3277   -0.4110 C   0  0  0  0  0
    7.5924    4.6403   -0.4310 C   0  0  0  0  0
    8.0155    5.7630   -0.4065 C   0  0  0  0  0
    8.3645    7.1454   -0.3434 C   0  0  0  0  0
    9.6780    7.4359   -0.2442 N   0  0  0  0  0
    9.8631    8.7672   -0.1902 C   0  0  0  0  0
    8.8838    9.7448   -0.2126 C   0  0  0  0  0
    7.5513    9.3093   -0.2905 C   0  0  0  0  0
    7.3087    7.9869   -0.3718 N   0  0  0  0  0
    6.4649   10.1752   -0.3039 N   0  0  0  0  0
    9.4421   10.9992   -0.1562 N   0  0  0  0  0
   10.7490   10.8009   -0.0896 C   0  0  0  0  0
   11.0478    9.4537   -0.0927 N   0  0  0  0  0
   12.3503    8.8262    0.0327 C   0  0  0  0  0
   13.0544    8.7247   -1.2530 C   0  0  0  0  0
   13.6348    8.6339   -2.2999 C   0  0  0  0  0
   11.6872   11.8844   -0.0278 C   0  0  0  0  0
   11.4033   13.2420   -0.0187 C   0  0  0  0  0
   12.6352   13.9339    0.0427 C   0  0  0  0  0
   13.6073   12.9655    0.0685 C   0  0  0  0  0
   13.0486   11.7299    0.0291 O   0  0  0  0  0
    5.4870    3.6437    5.9098 H   0  0  0  0  0
    6.8901    3.1302    4.9573 H   0  0  0  0  0
    5.4118    2.1486    4.9610 H   0  0  0  0  0
    5.6773    4.9825    3.8229 H   0  0  0  0  0
    4.1790    4.0500    3.8635 H   0  0  0  0  0
    5.2382    2.2847    2.4283 H   0  0  0  0  0
    6.7375    3.2168    2.4058 H   0  0  0  0  0
    5.5085    5.1239    1.3055 H   0  0  0  0  0
    4.0266    4.1882    1.3528 H   0  0  0  0  0
    4.9578    4.0579   -0.8707 H   0  0  0  0  0
    4.9825    2.4629   -0.1319 H   0  0  0  0  0
    7.0412    2.8545   -1.3943 H   0  0  0  0  0
    7.4283    2.6648    0.3072 H   0  0  0  0  0
    5.6449    9.7453   -0.7122 H   0  0  0  0  0
    6.7004   11.1157   -0.5990 H   0  0  0  0  0
   12.2023    7.8278    0.4601 H   0  0  0  0  0
   12.9309    9.3868    0.7711 H   0  0  0  0  0
   14.1483    8.5510   -3.2308 H   0  0  0  0  0
   10.4095   13.6686   -0.0554 H   0  0  0  0  0
   12.7919   15.0031    0.0634 H   0  0  0  0  0
   14.6873   12.9900    0.1115 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 21  3  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3291305

>  <PubChem CID>
57344114

>  <Formula>
C20H21N5O

>  <Molecular Weight>
347.422000

>  <IUPAC Name>
8-(furan-2-yl)-2-oct-1-ynyl-9-prop-2-ynylpurin-6-amine

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCC#CC1=NC2=C(C(=N1)N)N=C(N2CC#C)C3=CC=CO3

>  <Isomeric SMILES>
CCCCCCC#CC1=NC2=C(C(=N1)N)N=C(N2CC#C)C3=CC=CO3

>  <InChI Std. ID>
InChI=1S/C20H21N5O/c1-3-5-6-7-8-9-12-16-22-18(21)17-20(23-16)25(13-4-2)19(24-17)15-11-10-14-26-15/h2,10-11,14H,3,5-8,13H2,1H3,(H2,21,22,23)

>  <InChI Key>
AMJBNGGDQPNIDK-UHFFFAOYSA-N

