
 CHEMBL106055

 46 47  0  0  0  0  0  0  0  0999 V2000
   -1.5475   -1.8447   -1.0818 C   0  0  0  0  0
   -0.7765   -2.9988   -1.2071 C   0  0  0  0  0
    0.6057   -2.9015   -1.3730 C   0  0  0  0  0
    1.2283   -1.6469   -1.4195 C   0  0  0  0  0
    0.4452   -0.4927   -1.2868 C   0  0  0  0  0
   -0.9371   -0.5924   -1.1208 C   0  0  0  0  0
    2.7255   -1.5438   -1.5770 C   0  0  0  0  0
    3.4389   -1.5573   -0.2218 C   0  0  0  0  0
    4.9282   -1.4613   -0.3838 C   0  0  0  0  0
    5.7090   -0.3244   -0.4393 C   0  0  0  0  0
    7.1034   -0.6112   -0.6065 C   0  0  0  0  0
    7.3168   -1.9751   -0.6677 C   0  0  0  0  0
    5.8748   -2.8786   -0.5245 S   0  0  0  0  0
    8.1817    0.4287   -0.7031 C   0  0  0  0  0
    8.7814    0.7676    0.6635 C   0  0  0  0  0
    9.8812    1.8237    0.5412 C   0  0  0  0  0
   10.4920    2.1527    1.9045 C   0  0  0  0  0
   11.5930    3.2061    1.7812 C   0  0  0  0  0
   12.2111    3.5244    3.1369 C   0  0  0  0  0
   13.2935    4.5538    2.9925 C   0  0  0  0  0
   14.4689    4.3362    2.7528 O   0  0  0  0  0
   12.8351    5.8136    3.1124 O   0  0  0  0  0
   -2.6238   -1.9214   -0.9526 H   0  0  0  0  0
   -1.2515   -3.9758   -1.1750 H   0  0  0  0  0
    1.1950   -3.8112   -1.4664 H   0  0  0  0  0
    0.9071    0.4915   -1.3129 H   0  0  0  0  0
   -1.5382    0.3076   -1.0213 H   0  0  0  0  0
    2.9710   -0.6270   -2.1293 H   0  0  0  0  0
    3.0799   -2.3695   -2.2081 H   0  0  0  0  0
    3.1760   -2.4641    0.3386 H   0  0  0  0  0
    3.0920   -0.7143    0.3905 H   0  0  0  0  0
    5.2997    0.6766   -0.3649 H   0  0  0  0  0
    8.2598   -2.4908   -0.7885 H   0  0  0  0  0
    7.7691    1.3359   -1.1623 H   0  0  0  0  0
    8.9709    0.0703   -1.3764 H   0  0  0  0  0
    9.1926   -0.1398    1.1238 H   0  0  0  0  0
    7.9935    1.1324    1.3347 H   0  0  0  0  0
    9.4667    2.7355    0.0943 H   0  0  0  0  0
   10.6656    1.4602   -0.1337 H   0  0  0  0  0
   10.9052    1.2402    2.3513 H   0  0  0  0  0
    9.7086    2.5176    2.5799 H   0  0  0  0  0
   11.1821    4.1218    1.3379 H   0  0  0  0  0
   12.3725    2.8503    1.0958 H   0  0  0  0  0
   12.6534    2.6298    3.5902 H   0  0  0  0  0
   11.4574    3.8923    3.8427 H   0  0  0  0  0
   13.6305    6.3698    2.9776 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  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL106055

>  <PubChem CID>
15666575

>  <Formula>
C19H24O2S

>  <Molecular Weight>
316.459000

>  <IUPAC Name>
7-[5-(2-phenylethyl)thiophen-3-yl]heptanoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CCC2=CC(=CS2)CCCCCCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCC2=CC(=CS2)CCCCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C19H24O2S/c20-19(21)11-7-2-1-4-10-17-14-18(22-15-17)13-12-16-8-5-3-6-9-16/h3,5-6,8-9,14-15H,1-2,4,7,10-13H2,(H,20,21)

>  <InChI Key>
CXDJEXHSQMPXCU-UHFFFAOYSA-N

