
 CHEMBL2315249

 37 38  0  0  0  0  0  0  0  0999 V2000
   -0.8406   -1.5572    0.0941 C   0  0  0  0  0
   -1.6154   -0.4082    0.2283 C   0  0  0  0  0
   -1.0158    0.8485    0.1483 C   0  0  0  0  0
    0.3637    0.9621   -0.0611 C   0  0  0  0  0
    1.1576   -0.1936   -0.1873 C   0  0  0  0  0
    0.5352   -1.4514   -0.1162 C   0  0  0  0  0
    2.6477   -0.1232   -0.4179 C   0  0  0  0  0
    2.9562    0.2412   -1.7576 O   0  0  0  0  0
    0.9362    2.2706   -0.1613 C   0  0  0  0  0
    1.4582    3.3490   -0.2716 C   0  0  0  0  0
    2.1312    4.5995   -0.4236 C   0  0  0  0  0
    1.5008    5.7919   -0.0679 C   0  0  0  0  0
    2.1713    7.0099   -0.2156 C   0  0  0  0  0
    3.4795    7.0462   -0.7176 C   0  0  0  0  0
    4.1049    5.8417   -1.0688 C   0  0  0  0  0
    3.4335    4.6256   -0.9262 C   0  0  0  0  0
    4.2101    8.3593   -0.8655 C   0  0  0  0  0
    4.4565    8.7265   -2.3271 C   0  0  0  0  0
    5.1880   10.0340   -2.4360 C   0  0  0  0  0
    5.5184   10.7779   -1.5293 O   0  0  0  0  0
    5.4724   10.3463   -3.7159 O   0  0  0  0  0
   -1.3072   -2.5376    0.1519 H   0  0  0  0  0
   -2.6870   -0.4900    0.3910 H   0  0  0  0  0
   -1.6315    1.7399    0.2461 H   0  0  0  0  0
    1.1232   -2.3613   -0.2241 H   0  0  0  0  0
    3.1209   -1.0908   -0.2195 H   0  0  0  0  0
    3.1125    0.5969    0.2639 H   0  0  0  0  0
    2.1507    0.6108   -2.1579 H   0  0  0  0  0
    0.4883    5.7820    0.3286 H   0  0  0  0  0
    1.6647    7.9289    0.0712 H   0  0  0  0  0
    5.1228    5.8394   -1.4524 H   0  0  0  0  0
    3.9335    3.7008   -1.2059 H   0  0  0  0  0
    5.1608    8.2946   -0.3202 H   0  0  0  0  0
    3.6407    9.1597   -0.3750 H   0  0  0  0  0
    3.5038    8.8165   -2.8612 H   0  0  0  0  0
    5.0635    7.9578   -2.8185 H   0  0  0  0  0
    5.9433   11.2041   -3.6554 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8 28  1  0  0  0
  9 10  3  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 31  1  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2315249

>  <PubChem CID>
58319142

>  <Formula>
C18H16O3

>  <Molecular Weight>
280.323000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C18H16O3/c19-13-17-4-2-1-3-16(17)11-9-14-5-7-15(8-6-14)10-12-18(20)21/h1-8,19H,10,12-13H2,(H,20,21)

>  <InChI Key>
BGYHRAMMUCXREZ-UHFFFAOYSA-N

