
 CHEMBL300624

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.0691   -0.1261   -0.0597 C   0  0  0  0  0
    2.5899   -0.2635   -0.1016 C   0  0  0  0  0
    3.0981   -1.0065    1.1311 C   0  0  0  0  0
    3.0140   -0.9494   -1.3311 C   0  0  0  0  0
    3.3568   -1.4989   -2.3448 C   0  0  0  0  0
    3.7573   -2.1413   -3.5535 C   0  0  0  0  0
    3.5961   -3.4803   -3.5822 N   0  0  0  0  0
    3.9934   -3.9783   -4.7651 C   0  0  0  0  0
    4.5006   -3.2716   -5.8391 C   0  0  0  0  0
    4.6128   -1.8789   -5.6860 C   0  0  0  0  0
    4.2395   -1.3237   -4.5127 N   0  0  0  0  0
    5.1082   -1.0441   -6.6805 N   0  0  0  0  0
    4.8187   -4.1222   -6.8733 N   0  0  0  0  0
    4.4675   -5.3343   -6.4682 C   0  0  0  0  0
    3.9998   -5.2874   -5.1662 N   0  0  0  0  0
    3.6387   -6.4001   -4.3230 C   0  0  0  0  0
    4.6036   -6.5430   -7.2850 C   0  0  0  0  0
    3.5603   -7.4658   -7.4172 C   0  0  0  0  0
    3.7305   -8.5939   -8.2145 C   0  0  0  0  0
    4.9188   -8.8221   -8.8979 C   0  0  0  0  0
    5.9565   -7.8997   -8.7914 C   0  0  0  0  0
    5.7959   -6.7634   -7.9928 C   0  0  0  0  0
    2.7268   -9.4737   -8.3274 F   0  0  0  0  0
    3.1569    1.0454   -0.0808 O   0  0  0  0  0
    0.7008    0.4417   -0.9229 H   0  0  0  0  0
    0.7506    0.4254    0.8325 H   0  0  0  0  0
    0.5722   -1.1025   -0.0606 H   0  0  0  0  0
    2.8198   -0.4772    2.0497 H   0  0  0  0  0
    4.1932   -1.0681    1.1290 H   0  0  0  0  0
    2.7017   -2.0264    1.1844 H   0  0  0  0  0
    5.4674   -0.1756   -6.3063 H   0  0  0  0  0
    5.6713   -1.5281   -7.3711 H   0  0  0  0  0
    4.2966   -7.2465   -4.5348 H   0  0  0  0  0
    2.5961   -6.6582   -4.5222 H   0  0  0  0  0
    3.7585   -6.1204   -3.2729 H   0  0  0  0  0
    2.6022   -7.3155   -6.9307 H   0  0  0  0  0
    5.0232   -9.7079   -9.5164 H   0  0  0  0  0
    6.8861   -8.0571   -9.3325 H   0  0  0  0  0
    6.6072   -6.0396   -7.9258 H   0  0  0  0  0
    2.9678    1.4513   -0.9445 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2 24  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  3  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
 24 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL300624

>  <PubChem CID>
10616023

>  <Formula>
C17H16FN5O

>  <Molecular Weight>
325.347000

>  <IUPAC Name>
4-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-2-methylbut-3-yn-2-ol

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C17H16FN5O/c1-17(2,24)8-7-12-20-14(19)13-16(21-12)23(3)15(22-13)10-5-4-6-11(18)9-10/h4-6,9,24H,1-3H3,(H2,19,20,21)

>  <InChI Key>
UWDBBNIVTAVDGD-UHFFFAOYSA-N

