
 CHEMBL108094

 43 44  0  0  0  0  0  0  0  0999 V2000
    4.5297    2.4586    1.8937 C   0  0  0  0  0
    4.6681    2.5694    0.5120 C   0  0  0  0  0
    4.1235    1.5960   -0.3266 C   0  0  0  0  0
    3.4306    0.5041    0.2113 C   0  0  0  0  0
    3.2872    0.4088    1.6027 C   0  0  0  0  0
    3.8396    1.3783    2.4398 C   0  0  0  0  0
    2.8871   -0.5777   -0.6899 C   0  0  0  0  0
    3.9411   -1.6203   -1.0820 C   0  0  0  0  0
    4.4416   -2.4355    0.1149 C   0  0  0  0  0
    5.4167   -3.5097   -0.2804 C   0  0  0  0  0
    6.7957   -3.3616   -0.3551 C   0  0  0  0  0
    7.5758   -4.8179   -0.8143 S   0  0  0  0  0
    6.0953   -5.6534   -0.9278 C   0  0  0  0  0
    5.0241   -4.8468   -0.6211 C   0  0  0  0  0
    7.6235   -2.1291   -0.1063 C   0  0  0  0  0
    8.0030   -1.9796    1.3701 C   0  0  0  0  0
    8.8729   -0.7476    1.6437 C   0  0  0  0  0
    8.1488    0.5751    1.3864 C   0  0  0  0  0
    9.0185    1.7574    1.7142 C   0  0  0  0  0
   10.1674    1.7488    2.1205 O   0  0  0  0  0
    8.3832    2.9275    1.4937 O   0  0  0  0  0
    4.9642    3.2122    2.5455 H   0  0  0  0  0
    5.2072    3.4128    0.0882 H   0  0  0  0  0
    4.2460    1.6933   -1.4035 H   0  0  0  0  0
    2.7572   -0.4323    2.0445 H   0  0  0  0  0
    3.7344    1.2883    3.5181 H   0  0  0  0  0
    2.4880   -0.1104   -1.5997 H   0  0  0  0  0
    2.0317   -1.0691   -0.2103 H   0  0  0  0  0
    4.7861   -1.1315   -1.5825 H   0  0  0  0  0
    3.4953   -2.2991   -1.8205 H   0  0  0  0  0
    3.5878   -2.8986    0.6264 H   0  0  0  0  0
    4.9206   -1.7806    0.8506 H   0  0  0  0  0
    6.0771   -6.6963   -1.2125 H   0  0  0  0  0
    3.9991   -5.1983   -0.6357 H   0  0  0  0  0
    7.0534   -1.2565   -0.4422 H   0  0  0  0  0
    8.5330   -2.1519   -0.7203 H   0  0  0  0  0
    8.5574   -2.8692    1.6953 H   0  0  0  0  0
    7.1015   -1.9348    1.9936 H   0  0  0  0  0
    9.7856   -0.7990    1.0367 H   0  0  0  0  0
    9.1989   -0.7799    2.6912 H   0  0  0  0  0
    7.2478    0.6285    2.0052 H   0  0  0  0  0
    7.8683    0.6586    0.3320 H   0  0  0  0  0
    9.0518    3.6043    1.7282 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  7  1  0  0  0
  5  6  2  0  0  0
  5 25  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  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL108094

>  <PubChem CID>
15666601

>  <Formula>
C18H22O2S

>  <Molecular Weight>
302.432000

>  <IUPAC Name>
5-[3-(3-phenylpropyl)thiophen-2-yl]pentanoic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCC2=C(SC=C2)CCCCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCCC2=C(SC=C2)CCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C18H22O2S/c19-18(20)12-5-4-11-17-16(13-14-21-17)10-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H,19,20)

>  <InChI Key>
CDZNJLGNDBFKBZ-UHFFFAOYSA-N

