
 CHEMBL1779803

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.4158    1.5275   -4.0779 C   0  0  0  0  0
    6.0246    2.1326   -2.7569 C   0  0  0  0  0
    5.8438    3.3383   -2.6170 O   0  0  0  0  0
    5.9234    1.2255   -1.7287 N   0  0  0  0  0
    5.6223    1.6463   -0.3721 C   0  0  0  0  0
    6.8323    2.2235    0.3718 C   0  0  0  0  0
    7.9113    1.1994    0.6264 C   0  0  0  0  0
    7.9088    0.3397    1.7076 C   0  0  0  0  0
    9.2508   -0.7054    1.7292 S   0  0  0  0  0
    9.8937   -0.0304    0.2842 C   0  0  0  0  0
    9.0761    0.9923   -0.2114 C   0  0  0  0  0
    9.4874    1.6435   -1.4021 C   0  0  0  0  0
   10.6622    1.2566   -2.0431 C   0  0  0  0  0
   11.4574    0.2443   -1.5388 C   0  0  0  0  0
   11.0862   -0.4133   -0.3656 C   0  0  0  0  0
   11.0261    1.8776   -3.1728 F   0  0  0  0  0
    6.2667    0.4440   -4.0831 H   0  0  0  0  0
    7.4692    1.7440   -4.2736 H   0  0  0  0  0
    5.7964    1.9610   -4.8681 H   0  0  0  0  0
    6.2737    0.2858   -1.8664 H   0  0  0  0  0
    5.2214    0.7717    0.1517 H   0  0  0  0  0
    4.8316    2.4039   -0.4159 H   0  0  0  0  0
    6.4922    2.6189    1.3377 H   0  0  0  0  0
    7.2478    3.0765   -0.1768 H   0  0  0  0  0
    7.1719    0.2754    2.4971 H   0  0  0  0  0
    8.8998    2.4516   -1.8281 H   0  0  0  0  0
   12.3700   -0.0309   -2.0586 H   0  0  0  0  0
   11.7075   -1.2067    0.0410 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 27  1  0  0  0
 15 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1779803

>  <PubChem CID>
53231465

>  <Formula>
C12H12FNOS

>  <Molecular Weight>
237.292000

>  <IUPAC Name>
N-[2-(5-fluoro-1-benzothiophen-3-yl)ethyl]acetamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)NCCC1=CSC2=C1C=C(C=C2)F

>  <Isomeric SMILES>
CC(=O)NCCC1=CSC2=C1C=C(C=C2)F

>  <InChI Std. ID>
InChI=1S/C12H12FNOS/c1-8(15)14-5-4-9-7-16-12-3-2-10(13)6-11(9)12/h2-3,6-7H,4-5H2,1H3,(H,14,15)

>  <InChI Key>
BGEUHXQJMMIBOC-UHFFFAOYSA-N

