
 CHEMBL297685

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.3991    0.0244   -0.3494 C   0  0  0  0  0
    1.8202   -0.1025   -0.1407 N   0  0  0  0  0
    2.4851   -1.2947   -0.0438 C   0  0  0  0  0
    3.8212   -0.9555    0.0476 C   0  0  0  0  0
    4.7386   -2.0158    0.1471 C   0  0  0  0  0
    4.2697   -3.2829    0.1273 N   0  0  0  0  0
    2.9337   -3.4613    0.0351 C   0  0  0  0  0
    1.9618   -2.5310   -0.0519 N   0  0  0  0  0
    2.4879   -4.8159    0.0306 C   0  0  0  0  0
    2.0964   -5.9530    0.0270 C   0  0  0  0  0
    1.6058   -7.3307    0.0249 C   0  0  0  0  0
    2.7334   -8.3501   -0.1193 C   0  0  0  0  0
    2.1236   -9.6492    0.3959 C   0  0  0  0  0
    1.1163   -9.2349    1.4662 C   0  0  0  0  0
    0.9534   -7.7163    1.3539 C   0  0  0  0  0
    0.6723   -7.4771   -1.0415 O   0  0  0  0  0
    6.1120   -1.8239    0.2440 N   0  0  0  0  0
    3.9786    0.4120    0.0016 N   0  0  0  0  0
    2.7549    0.9155   -0.0718 C   0  0  0  0  0
    2.4554    2.3482   -0.1207 C   0  0  0  0  0
    3.1684    3.1675   -1.0034 C   0  0  0  0  0
    2.8964    4.5300   -1.0583 C   0  0  0  0  0
    1.9304    5.1033   -0.2398 C   0  0  0  0  0
    1.2296    4.3019    0.6587 C   0  0  0  0  0
    1.4953    2.9303    0.7219 C   0  0  0  0  0
    3.5756    5.3041   -1.9149 F   0  0  0  0  0
    0.0091   -0.8922   -0.7996 H   0  0  0  0  0
    0.2037    0.8571   -1.0294 H   0  0  0  0  0
   -0.0764    0.1938    0.6195 H   0  0  0  0  0
    3.5970   -8.0810    0.5025 H   0  0  0  0  0
    3.0766   -8.4629   -1.1533 H   0  0  0  0  0
    1.6062  -10.1722   -0.4171 H   0  0  0  0  0
    2.8849  -10.3299    0.7890 H   0  0  0  0  0
    0.1603   -9.7462    1.3088 H   0  0  0  0  0
    1.4695   -9.5071    2.4669 H   0  0  0  0  0
   -0.1044   -7.4343    1.4004 H   0  0  0  0  0
    1.4640   -7.2425    2.2022 H   0  0  0  0  0
    0.2654   -8.3550   -0.9750 H   0  0  0  0  0
    6.6311   -2.6346   -0.0670 H   0  0  0  0  0
    6.4151   -0.9154   -0.0893 H   0  0  0  0  0
    3.9372    2.7527   -1.6495 H   0  0  0  0  0
    1.7400    6.1702   -0.3000 H   0  0  0  0  0
    0.4861    4.7446    1.3171 H   0  0  0  0  0
    0.9610    2.3272    1.4525 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 19  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 17  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 15  1  0  0  0
 11 12  1  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL297685

>  <PubChem CID>
9841364

>  <Formula>
C19H18FN5O

>  <Molecular Weight>
351.385000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C2=C(C(=NC(=N2)C#CC3(CCCC3)O)N)N=C1C4=CC(=CC=C4)F

>  <Isomeric SMILES>
CN1C2=C(C(=NC(=N2)C#CC3(CCCC3)O)N)N=C1C4=CC(=CC=C4)F

>  <InChI Std. ID>
InChI=1S/C19H18FN5O/c1-25-17(12-5-4-6-13(20)11-12)24-15-16(21)22-14(23-18(15)25)7-10-19(26)8-2-3-9-19/h4-6,11,26H,2-3,8-9H2,1H3,(H2,21,22,23)

>  <InChI Key>
LPAMCBPWGRTOCP-UHFFFAOYSA-N

