
 CHEMBL301512

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.4387   -0.2411   -0.3112 C   0  0  0  0  0
    1.8673   -0.2257   -0.1151 N   0  0  0  0  0
    2.6447   -1.3526   -0.0525 C   0  0  0  0  0
    3.9425   -0.8886    0.0436 C   0  0  0  0  0
    4.9594   -1.8558    0.1157 C   0  0  0  0  0
    4.6148   -3.1613    0.0952 N   0  0  0  0  0
    3.3047   -3.4658   -0.0203 C   0  0  0  0  0
    2.2444   -2.6349   -0.0949 N   0  0  0  0  0
    3.0043   -4.8578   -0.1027 C   0  0  0  0  0
    2.7648   -6.0330   -0.2000 C   0  0  0  0  0
    2.4916   -7.4720   -0.3447 C   0  0  0  0  0
    1.8897   -7.7617   -1.7285 C   0  0  0  0  0
    1.4929   -9.2294   -1.8950 C   0  0  0  0  0
    0.5612   -9.6894   -0.7786 C   0  0  0  0  0
    1.1615   -9.4275    0.5990 C   0  0  0  0  0
    1.5562   -7.9595    0.7730 C   0  0  0  0  0
    3.7294   -8.1783   -0.2445 O   0  0  0  0  0
    6.3073   -1.5329    0.2185 N   0  0  0  0  0
    3.9678    0.4866    0.0475 N   0  0  0  0  0
    2.7023    0.8761   -0.0331 C   0  0  0  0  0
    2.2887    2.2801   -0.0946 C   0  0  0  0  0
    2.9873    3.1598   -0.9354 C   0  0  0  0  0
    2.6281    4.5085   -1.0168 C   0  0  0  0  0
    1.5734    4.9981   -0.2479 C   0  0  0  0  0
    0.8836    4.1403    0.6068 C   0  0  0  0  0
    1.2467    2.7960    0.6816 C   0  0  0  0  0
    0.5712    2.0046    1.5285 F   0  0  0  0  0
    0.1550   -1.1447   -0.8577 H   0  0  0  0  0
    0.1367    0.6278   -0.9000 H   0  0  0  0  0
   -0.0429   -0.2350    0.6693 H   0  0  0  0  0
    2.6118   -7.5095   -2.5160 H   0  0  0  0  0
    1.0048   -7.1326   -1.8946 H   0  0  0  0  0
    1.0011   -9.3678   -2.8647 H   0  0  0  0  0
    2.3921   -9.8573   -1.9041 H   0  0  0  0  0
   -0.3978   -9.1638   -0.8644 H   0  0  0  0  0
    0.3503  -10.7587   -0.8919 H   0  0  0  0  0
    0.4383   -9.7066    1.3737 H   0  0  0  0  0
    2.0413  -10.0667    0.7425 H   0  0  0  0  0
    0.6456   -7.3461    0.7978 H   0  0  0  0  0
    2.0421   -7.8477    1.7510 H   0  0  0  0  0
    4.1868   -7.8418    0.5450 H   0  0  0  0  0
    6.8503   -2.2879    0.6165 H   0  0  0  0  0
    6.4706   -0.5974    0.5742 H   0  0  0  0  0
    3.8213    2.7923   -1.5320 H   0  0  0  0  0
    3.1782    5.1758   -1.6765 H   0  0  0  0  0
    1.2972    6.0480   -0.3077 H   0  0  0  0  0
    0.0697    4.5107    1.2224 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  3  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL301512

>  <PubChem CID>
10618828

>  <Formula>
C20H20FN5O

>  <Molecular Weight>
365.412000

>  <IUPAC Name>
1-[2-[6-amino-8-(2-fluorophenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C2=C(C(=NC(=N2)C#CC3(CCCCC3)O)N)N=C1C4=CC=CC=C4F

>  <Isomeric SMILES>
CN1C2=C(C(=NC(=N2)C#CC3(CCCCC3)O)N)N=C1C4=CC=CC=C4F

>  <InChI Std. ID>
InChI=1S/C20H20FN5O/c1-26-18(13-7-3-4-8-14(13)21)25-16-17(22)23-15(24-19(16)26)9-12-20(27)10-5-2-6-11-20/h3-4,7-8,27H,2,5-6,10-11H2,1H3,(H2,22,23,24)

>  <InChI Key>
OGMPGZVDXMCVJD-UHFFFAOYSA-N

