
 CHEMBL296389

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.3909    0.0132   -0.2515 C   0  0  0  0  0
    1.8227   -0.1070   -0.1308 N   0  0  0  0  0
    2.4962   -1.2960   -0.0662 C   0  0  0  0  0
    3.8344   -0.9533   -0.0727 C   0  0  0  0  0
    4.7589   -2.0115   -0.0277 C   0  0  0  0  0
    4.2926   -3.2780    0.0445 N   0  0  0  0  0
    2.9545   -3.4587    0.0433 C   0  0  0  0  0
    1.9760   -2.5321   -0.0167 N   0  0  0  0  0
    2.5056   -4.8108    0.1098 C   0  0  0  0  0
    2.0870   -5.9365    0.1656 C   0  0  0  0  0
    1.5290   -7.3037    0.2322 C   0  0  0  0  0
    0.5069   -7.4585   -0.9114 C   0  0  0  0  0
   -0.0617   -8.8606   -1.1460 C   0  0  0  0  0
    0.9582   -9.8120   -1.7608 C   0  0  0  0  0
    1.8308  -10.5536   -0.7552 C   0  0  0  0  0
    2.2954   -9.7719    0.4692 C   0  0  0  0  0
    2.6902   -8.3182    0.2044 C   0  0  0  0  0
    0.8527   -7.4009    1.4875 O   0  0  0  0  0
    6.1354   -1.8164   -0.0315 N   0  0  0  0  0
    3.9837    0.4153   -0.1157 N   0  0  0  0  0
    2.7558    0.9142   -0.1179 C   0  0  0  0  0
    2.4479    2.3455   -0.1463 C   0  0  0  0  0
    3.1047    3.1696   -1.0672 C   0  0  0  0  0
    2.8221    4.5305   -1.1045 C   0  0  0  0  0
    1.9013    5.0973   -0.2310 C   0  0  0  0  0
    1.2578    4.2912    0.7053 C   0  0  0  0  0
    1.5346    2.9213    0.7511 C   0  0  0  0  0
    3.4462    5.3097   -1.9975 F   0  0  0  0  0
   -0.0205   -0.9035   -0.6823 H   0  0  0  0  0
    0.1496    0.8479   -0.9139 H   0  0  0  0  0
   -0.0257    0.1747    0.7455 H   0  0  0  0  0
    0.9449   -7.1012   -1.8539 H   0  0  0  0  0
   -0.3468   -6.7969   -0.7052 H   0  0  0  0  0
   -0.5003   -9.2800   -0.2346 H   0  0  0  0  0
   -0.8885   -8.7549   -1.8606 H   0  0  0  0  0
    0.4252  -10.5646   -2.3559 H   0  0  0  0  0
    1.5956   -9.2711   -2.4713 H   0  0  0  0  0
    1.2909  -11.4419   -0.4025 H   0  0  0  0  0
    2.7098  -10.9372   -1.2890 H   0  0  0  0  0
    1.5325   -9.8317    1.2530 H   0  0  0  0  0
    3.1677  -10.2983    0.8787 H   0  0  0  0  0
    3.3941   -8.0434    1.0038 H   0  0  0  0  0
    3.2542   -8.2413   -0.7342 H   0  0  0  0  0
    0.2242   -8.1373    1.4436 H   0  0  0  0  0
    6.6291   -2.6012    0.3736 H   0  0  0  0  0
    6.4090   -0.8863    0.2666 H   0  0  0  0  0
    3.8371    2.7593   -1.7574 H   0  0  0  0  0
    1.7014    6.1631   -0.2792 H   0  0  0  0  0
    0.5504    4.7288    1.4054 H   0  0  0  0  0
    1.0460    2.3142    1.5099 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 20  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 19  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 17  1  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  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 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL296389

>  <PubChem CID>
10691124

>  <Formula>
C21H22FN5O

>  <Molecular Weight>
379.439000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C2=C(C(=NC(=N2)C#CC3(CCCCCC3)O)N)N=C1C4=CC(=CC=C4)F

>  <Isomeric SMILES>
CN1C2=C(C(=NC(=N2)C#CC3(CCCCCC3)O)N)N=C1C4=CC(=CC=C4)F

>  <InChI Std. ID>
InChI=1S/C21H22FN5O/c1-27-19(14-7-6-8-15(22)13-14)26-17-18(23)24-16(25-20(17)27)9-12-21(28)10-4-2-3-5-11-21/h6-8,13,28H,2-5,10-11H2,1H3,(H2,23,24,25)

>  <InChI Key>
WGYABTABLJZAOC-UHFFFAOYSA-N

