
 CHEMBL523693

 34 36  0  0  0  0  0  0  0  0999 V2000
   -1.4079    0.0111    0.6618 C   0  0  0  0  0
   -1.0101    0.7388   -0.4573 C   0  0  0  0  0
    0.3440    0.8291   -0.7879 C   0  0  0  0  0
    1.3199    0.1970   -0.0008 C   0  0  0  0  0
    0.9007   -0.5356    1.1212 C   0  0  0  0  0
   -0.4537   -0.6271    1.4507 C   0  0  0  0  0
    2.7469    0.2850   -0.3494 C   0  0  0  0  0
    3.4917    1.4765   -0.2246 C   0  0  0  0  0
    4.8498    1.5059   -0.5832 C   0  0  0  0  0
    5.4782    0.3572   -1.0649 C   0  0  0  0  0
    4.7559   -0.8281   -1.1852 C   0  0  0  0  0
    3.4045   -0.8632   -0.8304 C   0  0  0  0  0
    6.8564    0.3965   -1.4406 C   0  0  0  0  0
    8.0122    0.4228   -1.7682 C   0  0  0  0  0
    9.3822    0.4492   -2.1681 C   0  0  0  0  0
   10.0532    1.6488   -2.3560 C   0  0  0  0  0
   11.3864    1.5994   -2.7530 C   0  0  0  0  0
   11.9936    0.3627   -2.9456 C   0  0  0  0  0
   11.2387   -0.7804   -2.7319 C   0  0  0  0  0
    9.9441   -0.7661   -2.3471 N   0  0  0  0  0
    2.9006    2.6870    0.2755 C   0  0  0  0  0
    2.4557    3.6854    0.6666 N   0  0  0  0  0
   -2.4616   -0.0563    0.9202 H   0  0  0  0  0
   -1.7532    1.2392   -1.0729 H   0  0  0  0  0
    0.6317    1.3990   -1.6692 H   0  0  0  0  0
    1.6315   -1.0369    1.7529 H   0  0  0  0  0
   -0.7627   -1.1934    2.3254 H   0  0  0  0  0
    5.4176    2.4304   -0.4854 H   0  0  0  0  0
    5.2363   -1.7305   -1.5590 H   0  0  0  0  0
    2.8563   -1.7982   -0.9409 H   0  0  0  0  0
    9.5557    2.5995   -2.2004 H   0  0  0  0  0
   11.9461    2.5169   -2.9115 H   0  0  0  0  0
   13.0303    0.2902   -3.2552 H   0  0  0  0  0
   11.6690   -1.7684   -2.8695 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 29  1  0  0  0
 12 30  1  0  0  0
 13 14  3  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 21 22  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL523693

>  <PubChem CID>
44573867

>  <Formula>
C20H12N2

>  <Molecular Weight>
280.330000

>  <IUPAC Name>
2-phenyl-5-(2-pyridin-2-ylethynyl)benzonitrile

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=C(C=C(C=C2)C#CC3=CC=CC=N3)C#N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=C(C=C(C=C2)C#CC3=CC=CC=N3)C#N

>  <InChI Std. ID>
InChI=1S/C20H12N2/c21-15-18-14-16(9-11-19-8-4-5-13-22-19)10-12-20(18)17-6-2-1-3-7-17/h1-8,10,12-14H

>  <InChI Key>
BJGTVGVUQUXNMZ-UHFFFAOYSA-N

