
 CHEMBL51192

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.0684   -0.8577    1.2075 C   0  0  0  0  0
    2.5738   -0.0450    0.0126 C   0  0  0  0  0
    3.0274    1.4328    0.0000 C   0  0  0  0  0
    2.5353    2.0975   -1.3060 C   0  0  0  0  0
    2.9888    3.5450   -1.4885 C   0  0  0  0  0
    2.5275    2.1402    1.1553 C   0  0  0  0  0
    2.1154    2.7232    2.1076 C   0  0  0  0  0
    1.6743    3.4624    3.2444 C   0  0  0  0  0
    1.8983    4.7894    3.1818 N   0  0  0  0  0
    1.5420    5.3842    4.3306 C   0  0  0  0  0
    1.0050    4.7820    5.4508 C   0  0  0  0  0
    0.7814    3.3956    5.3774 C   0  0  0  0  0
    1.1497    2.7379    4.2548 N   0  0  0  0  0
    0.2247    2.6602    6.4164 N   0  0  0  0  0
    0.8081    5.7105    6.4482 N   0  0  0  0  0
    1.2368    6.8697    5.9626 C   0  0  0  0  0
    1.6215    6.7154    4.6408 N   0  0  0  0  0
    1.9847    7.7396    3.6934 C   0  0  0  0  0
    1.2571    8.1214    6.7313 C   0  0  0  0  0
    2.2857    9.0632    6.6052 C   0  0  0  0  0
    2.2579   10.2325    7.3600 C   0  0  0  0  0
    1.2351   10.4827    8.2650 C   0  0  0  0  0
    0.2231    9.5415    8.4265 C   0  0  0  0  0
    0.2374    8.3682    7.6659 C   0  0  0  0  0
    3.2421   11.1302    7.2119 F   0  0  0  0  0
    4.4551    1.4730   -0.0031 O   0  0  0  0  0
    2.7100   -1.8894    1.1286 H   0  0  0  0  0
    2.6978   -0.4510    2.1533 H   0  0  0  0  0
    4.1614   -0.8885    1.2468 H   0  0  0  0  0
    1.4781   -0.1031   -0.0184 H   0  0  0  0  0
    2.9482   -0.5432   -0.8912 H   0  0  0  0  0
    1.4394    2.0638   -1.3596 H   0  0  0  0  0
    2.9179    1.5293   -2.1642 H   0  0  0  0  0
    2.5781    4.1958   -0.7111 H   0  0  0  0  0
    2.6402    3.9244   -2.4542 H   0  0  0  0  0
    4.0793    3.6282   -1.4701 H   0  0  0  0  0
    0.4630    1.6787    6.3615 H   0  0  0  0  0
    0.3018    3.1138    7.3201 H   0  0  0  0  0
    1.3935    8.6379    3.8841 H   0  0  0  0  0
    1.7703    7.3937    2.6789 H   0  0  0  0  0
    3.0530    7.9412    3.7957 H   0  0  0  0  0
    3.1315    8.9043    5.9463 H   0  0  0  0  0
    1.2412   11.4007    8.8452 H   0  0  0  0  0
   -0.5742    9.7135    9.1447 H   0  0  0  0  0
   -0.5549    7.6336    7.8070 H   0  0  0  0  0
    4.7517    1.2896    0.9043 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 26  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  3  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 17  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 26 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL51192

>  <PubChem CID>
10665761

>  <Formula>
C19H20FN5O

>  <Molecular Weight>
353.401000

>  <IUPAC Name>
1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3-ethylpent-1-yn-3-ol

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(CC)(C#CC1=NC2=C(C(=N1)N)N=C(N2C)C3=CC(=CC=C3)F)O

>  <Isomeric SMILES>
CCC(CC)(C#CC1=NC2=C(C(=N1)N)N=C(N2C)C3=CC(=CC=C3)F)O

>  <InChI Std. ID>
InChI=1S/C19H20FN5O/c1-4-19(26,5-2)10-9-14-22-16(21)15-18(23-14)25(3)17(24-15)12-7-6-8-13(20)11-12/h6-8,11,26H,4-5H2,1-3H3,(H2,21,22,23)

>  <InChI Key>
NPLLJKJORHIIMF-UHFFFAOYSA-N

