
 CHEMBL1773248

 37 38  0  0  0  0  0  0  0  0999 V2000
   -1.5301   -1.1768   -0.2679 C   0  0  0  0  0
   -0.8439   -2.3845   -0.3815 C   0  0  0  0  0
    0.5145   -2.3898   -0.7028 C   0  0  0  0  0
    1.1970   -1.1852   -0.9174 C   0  0  0  0  0
    0.4993    0.0239   -0.7947 C   0  0  0  0  0
   -0.8588    0.0269   -0.4736 C   0  0  0  0  0
    2.6699   -1.1866   -1.2446 C   0  0  0  0  0
    3.5301   -1.1686    0.0219 C   0  0  0  0  0
    5.0013   -1.1116   -0.3080 C   0  0  0  0  0
    5.6478    0.1221   -0.4514 C   0  0  0  0  0
    7.0036    0.1779   -0.7809 C   0  0  0  0  0
    7.7364   -0.9993   -0.9727 C   0  0  0  0  0
    7.0878   -2.2329   -0.8396 C   0  0  0  0  0
    5.7318   -2.2885   -0.5097 C   0  0  0  0  0
    9.1933   -0.9382   -1.3550 C   0  0  0  0  0
    9.3718   -0.8774   -2.8646 C   0  0  0  0  0
   10.8300   -0.8129   -3.1989 C   0  0  0  0  0
   11.5099    0.1971   -3.2683 O   0  0  0  0  0
   11.3792   -2.0276   -3.3828 O   0  0  0  0  0
   -2.5877   -1.1736   -0.0179 H   0  0  0  0  0
   -1.3668   -3.3233   -0.2193 H   0  0  0  0  0
    1.0372   -3.3400   -0.7854 H   0  0  0  0  0
    1.0105    0.9713   -0.9495 H   0  0  0  0  0
   -1.3929    0.9691   -0.3833 H   0  0  0  0  0
    2.9007   -0.3201   -1.8784 H   0  0  0  0  0
    2.9056   -2.0678   -1.8559 H   0  0  0  0  0
    3.3286   -2.0566    0.6354 H   0  0  0  0  0
    3.2671   -0.3096    0.6534 H   0  0  0  0  0
    5.0982    1.0498   -0.3087 H   0  0  0  0  0
    7.4835    1.1483   -0.8884 H   0  0  0  0  0
    7.6344   -3.1607   -0.9936 H   0  0  0  0  0
    5.2487   -3.2582   -0.4128 H   0  0  0  0  0
    9.7179   -1.8099   -0.9423 H   0  0  0  0  0
    9.6611   -0.0663   -0.8792 H   0  0  0  0  0
    8.8848    0.0062   -3.2942 H   0  0  0  0  0
    8.9246   -1.7462   -3.3625 H   0  0  0  0  0
   12.3219   -1.8383   -3.5747 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1773248

>  <PubChem CID>
54586982

>  <Formula>
C17H18O2

>  <Molecular Weight>
254.329000

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

>  <XlogP>
4.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C(C=C1)CCC2=CC=C(C=C2)CCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCC2=CC=C(C=C2)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C17H18O2/c18-17(19)13-12-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-5,8-11H,6-7,12-13H2,(H,18,19)

>  <InChI Key>
BOPIHMUTBYQDEA-UHFFFAOYSA-N

