
 CHEMBL107781

 50 51  0  0  0  0  0  0  0  0999 V2000
   -3.3507   -1.1007   -4.2684 C   0  0  0  0  0
   -3.4990   -1.6695   -5.5341 C   0  0  0  0  0
   -4.6304   -2.4222   -5.8228 C   0  0  0  0  0
   -5.6202   -2.6167   -4.8651 C   0  0  0  0  0
   -5.4714   -2.0477   -3.5981 C   0  0  0  0  0
   -4.3335   -1.2893   -3.2869 C   0  0  0  0  0
   -4.1865   -0.6527   -1.9275 C   0  0  0  0  0
   -4.7956    0.7498   -1.8960 C   0  0  0  0  0
   -4.6508    1.3836   -0.5111 C   0  0  0  0  0
   -5.2666    2.7508   -0.4682 C   0  0  0  0  0
   -6.5821    3.0842   -0.2162 C   0  0  0  0  0
   -6.8210    4.4964   -0.2659 C   0  0  0  0  0
   -5.6543    5.1783   -0.5543 C   0  0  0  0  0
   -4.3128    4.1404   -0.7556 S   0  0  0  0  0
   -8.1573    5.1407   -0.0382 C   0  0  0  0  0
   -8.3747    5.5128    1.4302 C   0  0  0  0  0
   -9.7538    6.1377    1.6473 C   0  0  0  0  0
   -9.9624    6.5296    3.1109 C   0  0  0  0  0
  -11.3475    7.1371    3.3338 C   0  0  0  0  0
  -11.5453    7.5442    4.7886 C   0  0  0  0  0
  -12.9105    8.1337    4.9905 C   0  0  0  0  0
  -13.2174    9.3061    4.8570 O   0  0  0  0  0
  -13.8352    7.2098    5.3110 O   0  0  0  0  0
   -4.7361   -2.9572   -7.0726 O   0  0  0  0  0
   -2.4653   -0.5065   -4.0547 H   0  0  0  0  0
   -2.7360   -1.5222   -6.2929 H   0  0  0  0  0
   -6.5086   -3.2002   -5.0837 H   0  0  0  0  0
   -6.2507   -2.1963   -2.8540 H   0  0  0  0  0
   -3.1236   -0.6110   -1.6577 H   0  0  0  0  0
   -4.6646   -1.2909   -1.1735 H   0  0  0  0  0
   -5.8569    0.7012   -2.1737 H   0  0  0  0  0
   -4.3095    1.3840   -2.6492 H   0  0  0  0  0
   -3.5915    1.4311   -0.2290 H   0  0  0  0  0
   -5.1419    0.7492    0.2378 H   0  0  0  0  0
   -7.3481    2.3458   -0.0090 H   0  0  0  0  0
   -5.5223    6.2469   -0.6568 H   0  0  0  0  0
   -8.9486    4.4559   -0.3685 H   0  0  0  0  0
   -8.2401    6.0378   -0.6649 H   0  0  0  0  0
   -7.5962    6.2154    1.7535 H   0  0  0  0  0
   -8.2737    4.6192    2.0592 H   0  0  0  0  0
  -10.5307    5.4260    1.3425 H   0  0  0  0  0
   -9.8600    7.0250    1.0113 H   0  0  0  0  0
   -9.1922    7.2507    3.4104 H   0  0  0  0  0
   -9.8432    5.6454    3.7489 H   0  0  0  0  0
  -12.1202    6.4145    3.0429 H   0  0  0  0  0
  -11.4789    8.0123    2.6852 H   0  0  0  0  0
  -10.8050    8.2927    5.0936 H   0  0  0  0  0
  -11.4208    6.6889    5.4627 H   0  0  0  0  0
  -14.6660    7.7234    5.3936 H   0  0  0  0  0
   -5.5739   -3.4445   -7.1287 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL107781

>  <PubChem CID>
15666581

>  <Formula>
C20H26O3S

>  <Molecular Weight>
346.485000

>  <IUPAC Name>
7-[5-[3-(4-hydroxyphenyl)propyl]thiophen-3-yl]heptanoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CC=C1CCCC2=CC(=CS2)CCCCCCC(=O)O)O

>  <Isomeric SMILES>
C1=CC(=CC=C1CCCC2=CC(=CS2)CCCCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C20H26O3S/c21-18-12-10-16(11-13-18)7-5-8-19-14-17(15-24-19)6-3-1-2-4-9-20(22)23/h10-15,21H,1-9H2,(H,22,23)

>  <InChI Key>
AMKKYYBUIIENSF-UHFFFAOYSA-N

