
 TUG-770

 37 38  0  0  0  0  0  0  0  0999 V2000
   -0.9857   -1.4783    0.2561 C   0  0  0  0  0
   -1.8072   -0.3648    0.1083 C   0  0  0  0  0
   -1.2428    0.9003   -0.0550 C   0  0  0  0  0
    0.1482    1.0589   -0.0684 C   0  0  0  0  0
    0.9883   -0.0600    0.0876 C   0  0  0  0  0
    0.4020   -1.3297    0.2420 C   0  0  0  0  0
    2.4963    0.0578    0.0614 C   0  0  0  0  0
    3.0423    0.0829   -1.3046 C   0  0  0  0  0
    3.4989    0.0991   -2.3718 N   0  0  0  0  0
    0.6847    2.3780   -0.2338 C   0  0  0  0  0
    1.1616    3.4730   -0.3557 C   0  0  0  0  0
    1.7609    4.7655   -0.4785 C   0  0  0  0  0
    1.1270    5.8845    0.0589 C   0  0  0  0  0
    1.7316    7.1331   -0.0514 C   0  0  0  0  0
    2.9701    7.2957   -0.6812 C   0  0  0  0  0
    3.5950    6.1649   -1.2241 C   0  0  0  0  0
    2.9915    4.9063   -1.1240 C   0  0  0  0  0
    3.6095    8.6578   -0.7894 C   0  0  0  0  0
    4.0345    9.2213    0.5657 C   0  0  0  0  0
    4.7099   10.5533    0.4042 C   0  0  0  0  0
    4.9989   11.1175   -0.6367 O   0  0  0  0  0
    5.0087   11.1145    1.5923 O   0  0  0  0  0
    1.1024    8.1984    0.4647 F   0  0  0  0  0
   -1.4255   -2.4656    0.3778 H   0  0  0  0  0
   -2.8879   -0.4804    0.1165 H   0  0  0  0  0
   -1.8958    1.7627   -0.1746 H   0  0  0  0  0
    1.0239   -2.2172    0.3508 H   0  0  0  0  0
    2.9358   -0.7843    0.6115 H   0  0  0  0  0
    2.8134    0.9504    0.6137 H   0  0  0  0  0
    0.1687    5.8015    0.5627 H   0  0  0  0  0
    4.5536    6.2527   -1.7330 H   0  0  0  0  0
    3.4892    4.0407   -1.5561 H   0  0  0  0  0
    2.9052    9.3396   -1.2840 H   0  0  0  0  0
    4.4828    8.6024   -1.4534 H   0  0  0  0  0
    4.7336    8.5372    1.0595 H   0  0  0  0  0
    3.1628    9.3604    1.2143 H   0  0  0  0  0
    5.4360   11.9645    1.3560 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8  9  3  0  0  0
 10 11  3  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 14 23  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 31  1  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 19 36  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 37  1  0  0  0
M  END

>  <Chemical Name>
TUG-770

>  <PubChem CID>
66553168

>  <Formula>
C19H14FNO2

>  <Molecular Weight>
307.324000

>  <IUPAC Name>
3-[4-[2-[2-(cyanomethyl)phenyl]ethynyl]-2-fluorophenyl]propanoic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C(=C1)CC#N)C#CC2=CC(=C(C=C2)CCC(=O)O)F

>  <Isomeric SMILES>
C1=CC=C(C(=C1)CC#N)C#CC2=CC(=C(C=C2)CCC(=O)O)F

>  <InChI Std. ID>
InChI=1S/C19H14FNO2/c20-18-13-14(6-8-17(18)9-10-19(22)23)5-7-15-3-1-2-4-16(15)11-12-21/h1-4,6,8,13H,9-11H2,(H,22,23)

>  <InChI Key>
KIZUBVPJNPVIIN-UHFFFAOYSA-N

