
 CHEMBL488233

 22 23  0  0  0  0  0  0  0  0999 V2000
   -0.6970    1.1611    0.0001 C   0  0  0  0  0
    0.6992    1.1483    0.0007 C   0  0  0  0  0
    1.3829   -0.0693    0.0003 C   0  0  0  0  0
    0.6618   -1.2604   -0.0005 C   0  0  0  0  0
   -0.7261   -1.2616   -0.0010 C   0  0  0  0  0
   -1.3936   -0.0447   -0.0008 C   0  0  0  0  0
   -2.7327   -0.0288   -0.0012 F   0  0  0  0  0
    1.3210   -2.4262   -0.0006 F   0  0  0  0  0
    1.4279    2.3787    0.0026 C   0  0  0  0  0
    2.0425    3.4111    0.0055 C   0  0  0  0  0
    2.7736    4.6347    0.0103 C   0  0  0  0  0
    2.1530    5.8657    0.0065 C   0  0  0  0  0
    2.8184    7.0415    0.0117 N   0  0  0  0  0
    4.1584    6.9509    0.0211 C   0  0  0  0  0
    4.8725    5.8134    0.0254 N   0  0  0  0  0
    4.1517    4.6707    0.0199 C   0  0  0  0  0
   -1.2530    2.0940    0.0004 H   0  0  0  0  0
    2.4683   -0.1069    0.0008 H   0  0  0  0  0
   -1.2776   -2.1942   -0.0015 H   0  0  0  0  0
    1.0701    5.9542   -0.0008 H   0  0  0  0  0
    4.7149    7.8819    0.0256 H   0  0  0  0  0
    4.7424    3.7588    0.0237 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  3  4  2  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  9 10  3  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 20  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 15 16  2  0  0  0
 16 22  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL488233

>  <PubChem CID>
44560631

>  <Formula>
C12H6F2N2

>  <Molecular Weight>
216.191000

>  <IUPAC Name>
5-[2-(3,5-difluorophenyl)ethynyl]pyrimidine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=C(C=C(C=C1F)F)C#CC2=CN=CN=C2

>  <Isomeric SMILES>
C1=C(C=C(C=C1F)F)C#CC2=CN=CN=C2

>  <InChI Std. ID>
InChI=1S/C12H6F2N2/c13-11-3-9(4-12(14)5-11)1-2-10-6-15-8-16-7-10/h3-8H

>  <InChI Key>
AFBRTODAYUUWDJ-UHFFFAOYSA-N

