
 SMR000196863

 30 32  0  0  0  0  0  0  0  0999 V2000
    5.5331    4.8187    4.2786 C   0  0  0  0  0
    5.2849    5.0548    2.8919 O   0  0  0  0  0
    5.4214    3.9437    2.1074 C   0  0  0  0  0
    5.6876    2.8267    2.5303 O   0  0  0  0  0
    5.1541    4.3221    0.6639 C   0  0  0  0  0
    5.4896    2.9547   -0.4861 S   0  0  0  0  0
    7.1898    2.7448   -0.2031 C   0  0  0  0  0
    7.9991    3.6956    0.2102 N   0  0  0  0  0
    9.2451    3.1226    0.3278 N   0  0  0  0  0
    9.1284    1.8547   -0.0237 C   0  0  0  0  0
    7.8346    1.5565   -0.3925 O   0  0  0  0  0
   10.2025    0.9000   -0.0248 C   0  0  0  0  0
   11.5385    1.0914    0.2715 C   0  0  0  0  0
   12.3240   -0.1148    0.1644 C   0  0  0  0  0
   13.7083   -0.3540    0.3763 C   0  0  0  0  0
   14.2485   -1.6324    0.2080 C   0  0  0  0  0
   13.4350   -2.6896   -0.1691 C   0  0  0  0  0
   12.0702   -2.4900   -0.3854 C   0  0  0  0  0
   11.5308   -1.1986   -0.2160 C   0  0  0  0  0
    9.8930   -0.7338   -0.4321 S   0  0  0  0  0
   12.2682    2.5854    0.7257 Cl  0  0  0  0  0
    5.3342    5.7468    4.8218 H   0  0  0  0  0
    6.5810    4.5427    4.4336 H   0  0  0  0  0
    4.8655    4.0424    4.6668 H   0  0  0  0  0
    5.7658    5.1875    0.3903 H   0  0  0  0  0
    4.0977    4.5898    0.5709 H   0  0  0  0  0
   14.3630    0.4629    0.6733 H   0  0  0  0  0
   15.3108   -1.7946    0.3744 H   0  0  0  0  0
   13.8606   -3.6819   -0.2979 H   0  0  0  0  0
   11.4354   -3.3214   -0.6807 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 20  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 16 17  2  0  0  0
 16 28  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 18 19  2  0  0  0
 18 30  1  0  0  0
 19 20  1  0  0  0
M  END

>  <Chemical Name>
SMR000196863

>  <PubChem CID>
707664

>  <Formula>
C13H9ClN2O3S2

>  <Molecular Weight>
340.796000

>  <IUPAC Name>
methyl 2-[[5-(3-chloro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC(=O)CSC1=NN=C(O1)C2=C(C3=CC=CC=C3S2)Cl

>  <Isomeric SMILES>
COC(=O)CSC1=NN=C(O1)C2=C(C3=CC=CC=C3S2)Cl

>  <InChI Std. ID>
InChI=1S/C13H9ClN2O3S2/c1-18-9(17)6-20-13-16-15-12(19-13)11-10(14)7-4-2-3-5-8(7)21-11/h2-5H,6H2,1H3

>  <InChI Key>
AEALYBTZQMLFBC-UHFFFAOYSA-N

