
 CHEMBL109015

 49 50  0  0  0  0  0  0  0  0999 V2000
   -3.2657   -1.0539   -4.2772 C   0  0  0  0  0
   -3.3721   -1.5982   -5.5589 C   0  0  0  0  0
   -4.4985   -2.3414   -5.9038 C   0  0  0  0  0
   -5.5204   -2.5439   -4.9790 C   0  0  0  0  0
   -5.4143   -1.9998   -3.6971 C   0  0  0  0  0
   -4.2833   -1.2547   -3.3340 C   0  0  0  0  0
   -4.1794   -0.6448   -1.9577 C   0  0  0  0  0
   -4.7812    0.7606   -1.9196 C   0  0  0  0  0
   -4.6683    1.3717   -0.5214 C   0  0  0  0  0
   -5.2762    2.7420   -0.4723 C   0  0  0  0  0
   -6.5906    3.0819   -0.2236 C   0  0  0  0  0
   -6.8202    4.4960   -0.2641 C   0  0  0  0  0
   -5.6481    5.1726   -0.5427 C   0  0  0  0  0
   -4.3123    4.1277   -0.7455 S   0  0  0  0  0
   -8.1530    5.1477   -0.0357 C   0  0  0  0  0
   -8.3709    5.5119    1.4345 C   0  0  0  0  0
   -9.7444    6.1481    1.6529 C   0  0  0  0  0
   -9.9527    6.5300    3.1191 C   0  0  0  0  0
  -11.3322    7.1496    3.3424 C   0  0  0  0  0
  -11.5325    7.5470    4.7997 C   0  0  0  0  0
  -12.8933    8.1491    4.9967 C   0  0  0  0  0
  -13.1904    9.3224    4.8500 O   0  0  0  0  0
  -13.8250    7.2357    5.3243 O   0  0  0  0  0
   -4.6309   -3.0101   -7.4839 Cl  0  0  0  0  0
   -2.3854   -0.4687   -4.0198 H   0  0  0  0  0
   -2.5766   -1.4362   -6.2810 H   0  0  0  0  0
   -6.4011   -3.1200   -5.2490 H   0  0  0  0  0
   -6.2204   -2.1579   -2.9845 H   0  0  0  0  0
   -3.1259   -0.6151   -1.6518 H   0  0  0  0  0
   -4.6862   -1.2942   -1.2327 H   0  0  0  0  0
   -5.8354    0.7228   -2.2251 H   0  0  0  0  0
   -4.2724    1.4036   -2.6498 H   0  0  0  0  0
   -3.6163    1.4084   -0.2117 H   0  0  0  0  0
   -5.1818    0.7283    0.2046 H   0  0  0  0  0
   -7.3622    2.3473   -0.0243 H   0  0  0  0  0
   -5.5090    6.2411   -0.6365 H   0  0  0  0  0
   -8.9481    4.4703   -0.3721 H   0  0  0  0  0
   -8.2282    6.0491   -0.6570 H   0  0  0  0  0
   -7.5868    6.2052    1.7645 H   0  0  0  0  0
   -8.2795    4.6131    2.0576 H   0  0  0  0  0
  -10.5274    5.4464    1.3405 H   0  0  0  0  0
   -9.8405    7.0414    1.0238 H   0  0  0  0  0
   -9.1763    7.2410    3.4267 H   0  0  0  0  0
   -9.8445    5.6396    3.7504 H   0  0  0  0  0
  -12.1112    6.4373    3.0427 H   0  0  0  0  0
  -11.4522    8.0314    2.7005 H   0  0  0  0  0
  -10.7863    8.2850    5.1149 H   0  0  0  0  0
  -11.4210    6.6846    5.4670 H   0  0  0  0  0
  -14.6526    7.7562    5.3979 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
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 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
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 19 20  1  0  0  0
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 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
 23 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL109015

>  <PubChem CID>
15666578

>  <Formula>
C20H25ClO2S

>  <Molecular Weight>
364.928000

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

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C20H25ClO2S/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/h10-15H,1-9H2,(H,22,23)

>  <InChI Key>
FKMBIKUSMNUQPZ-UHFFFAOYSA-N

