
 CHEMBL2315528

 37 38  0  0  0  0  0  0  0  0999 V2000
   -0.8033   -1.1429    0.0995 C   0  0  0  0  0
   -1.5353    0.0409    0.1079 C   0  0  0  0  0
   -0.8757    1.2671    0.0268 C   0  0  0  0  0
    0.5205    1.3166   -0.0596 C   0  0  0  0  0
    1.2713    0.1258   -0.0547 C   0  0  0  0  0
    0.5894   -1.1029    0.0171 C   0  0  0  0  0
    2.7811    0.1282   -0.1575 C   0  0  0  0  0
    3.2604    0.2522   -1.5422 C   0  0  0  0  0
    3.6672    0.3424   -2.6266 N   0  0  0  0  0
    1.1504    2.5998   -0.1747 C   0  0  0  0  0
    1.6827    3.6660   -0.3096 C   0  0  0  0  0
    2.3224    4.9279   -0.5214 C   0  0  0  0  0
    1.6887    6.1101   -0.1366 C   0  0  0  0  0
    2.2977    7.3430   -0.3843 C   0  0  0  0  0
    3.5483    7.4024   -1.0135 C   0  0  0  0  0
    4.1815    6.2097   -1.3877 C   0  0  0  0  0
    3.5712    4.9778   -1.1424 C   0  0  0  0  0
    4.1791    8.7330   -1.3385 C   0  0  0  0  0
    3.7828    9.2036   -2.7307 C   0  0  0  0  0
    4.4319   10.5198   -3.0274 C   0  0  0  0  0
    3.9947   11.6206   -2.7380 O   0  0  0  0  0
    5.6260   10.3887   -3.6341 O   0  0  0  0  0
   -1.3179   -2.0995    0.1516 H   0  0  0  0  0
   -2.6203    0.0106    0.1687 H   0  0  0  0  0
   -1.4592    2.1855    0.0218 H   0  0  0  0  0
    1.1391   -2.0425    0.0036 H   0  0  0  0  0
    3.1753   -0.7982    0.2794 H   0  0  0  0  0
    3.1968    0.9313    0.4627 H   0  0  0  0  0
    0.7136    6.0815    0.3435 H   0  0  0  0  0
    1.7837    8.2567   -0.0931 H   0  0  0  0  0
    5.1482    6.2319   -1.8866 H   0  0  0  0  0
    4.0694    4.0626   -1.4547 H   0  0  0  0  0
    5.2708    8.6506   -1.2568 H   0  0  0  0  0
    3.8853    9.4758   -0.5855 H   0  0  0  0  0
    2.6973    9.3314   -2.8194 H   0  0  0  0  0
    4.0689    8.4787   -3.5023 H   0  0  0  0  0
    5.9361   11.3105   -3.7578 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 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 28  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 29  1  0  0  0
 14 15  2  0  0  0
 14 30  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>
CHEMBL2315528

>  <PubChem CID>
67072752

>  <Formula>
C19H15NO2

>  <Molecular Weight>
289.334000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C19H15NO2/c20-14-13-18-4-2-1-3-17(18)11-9-15-5-7-16(8-6-15)10-12-19(21)22/h1-8H,10,12-13H2,(H,21,22)

>  <InChI Key>
AMKACOPNIVQTHQ-UHFFFAOYSA-N

