
 CHEMBL3317731

 39 43  0  0  0  0  0  0  0  0999 V2000
   -1.1793   -0.5729    1.4542 C   0  0  0  0  0
   -0.0797   -1.3631    1.1268 C   0  0  0  0  0
    0.7751   -0.9500    0.0762 C   0  0  0  0  0
    0.4126    0.2201   -0.5795 C   0  0  0  0  0
   -0.6446    1.0108   -0.2990 N   0  0  0  0  0
   -1.4023    0.5806    0.7269 C   0  0  0  0  0
    1.4577    0.6062   -1.8523 S   0  0  0  0  0
    2.4878   -0.7290   -1.5196 C   0  0  0  0  0
    1.9987   -1.5114   -0.4768 C   0  0  0  0  0
    2.6439   -2.7283    0.0256 C   0  0  0  0  0
    2.8618   -3.8338   -0.8081 C   0  0  0  0  0
    3.4679   -4.9907   -0.3061 C   0  0  0  0  0
    3.8199   -5.0627    1.0391 C   0  0  0  0  0
    3.5790   -3.9840    1.8877 C   0  0  0  0  0
    3.0010   -2.8170    1.3802 C   0  0  0  0  0
    4.5533   -6.4896    1.6595 Cl  0  0  0  0  0
    3.7536   -0.8931   -2.3198 C   0  0  0  0  0
    4.7146   -1.7895   -2.0543 N   0  0  0  0  0
    5.6825   -1.5386   -3.0227 O   0  0  0  0  0
    5.2162   -0.5085   -3.7858 C   0  0  0  0  0
    4.0337   -0.0863   -3.4037 N   0  0  0  0  0
    6.0712   -0.0420   -4.8720 C   0  0  0  0  0
    7.4257   -0.4080   -4.9557 C   0  0  0  0  0
    8.2320    0.0763   -5.9902 C   0  0  0  0  0
    7.6867    0.9216   -6.9483 C   0  0  0  0  0
    6.3495    1.2926   -6.8923 C   0  0  0  0  0
    5.5443    0.8143   -5.8540 C   0  0  0  0  0
    8.4619    1.3871   -7.9361 F   0  0  0  0  0
   -1.8461   -0.8537    2.2624 H   0  0  0  0  0
    0.1143   -2.2779    1.6794 H   0  0  0  0  0
   -2.2476    1.2230    0.9637 H   0  0  0  0  0
    2.5850   -3.8006   -1.8594 H   0  0  0  0  0
    3.6638   -5.8274   -0.9713 H   0  0  0  0  0
    3.8418   -4.0420    2.9410 H   0  0  0  0  0
    2.8289   -1.9801    2.0538 H   0  0  0  0  0
    7.8739   -1.0626   -4.2100 H   0  0  0  0  0
    9.2813   -0.1969   -6.0500 H   0  0  0  0  0
    5.9426    1.9542   -7.6510 H   0  0  0  0  0
    4.4979    1.1154   -5.8141 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 35  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 36  1  0  0  0
 24 25  2  0  0  0
 24 37  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 38  1  0  0  0
 27 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3317731

>  <PubChem CID>
118708387

>  <Formula>
C21H11ClFN3OS

>  <Molecular Weight>
407.847000

>  <IUPAC Name>
3-[3-(4-chlorophenyl)thieno[2,3-b]pyridin-2-yl]-5-(4-fluorophenyl)-1,2,4-oxadiazole

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC2=C(N=C1)SC(=C2C3=CC=C(C=C3)Cl)C4=NOC(=N4)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
C1=CC2=C(N=C1)SC(=C2C3=CC=C(C=C3)Cl)C4=NOC(=N4)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C21H11ClFN3OS/c22-14-7-3-12(4-8-14)17-16-2-1-11-24-21(16)28-18(17)19-25-20(27-26-19)13-5-9-15(23)10-6-13/h1-11H

>  <InChI Key>
ACMXMCCHLHJIHH-UHFFFAOYSA-N

