
 MLS000065772

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.1315    2.4768   -2.6020 C   0  0  0  0  0
    1.3195    1.8058   -1.2494 C   0  0  0  0  0
    2.1836    0.2055   -1.3732 S   0  0  0  0  0
    3.7668    0.7252   -1.8974 C   0  0  0  0  0
    4.2080    1.9483   -1.7035 N   0  0  0  0  0
    5.4089    2.1690   -2.3442 N   0  0  0  0  0
    5.8370    1.0923   -2.9558 C   0  0  0  0  0
    4.8565   -0.2905   -2.7518 S   0  0  0  0  0
    6.9294    0.9167   -3.7564 N   0  0  0  0  0
    7.6446    1.9958   -4.2329 C   0  0  0  0  0
    7.3757    3.1663   -3.9858 O   0  0  0  0  0
    8.7329    1.6564   -5.1408 C   0  0  0  0  0
    9.3232    2.5125   -6.0539 C   0  0  0  0  0
   10.3881    1.9010   -6.7737 C   0  0  0  0  0
   10.5864    0.5987   -6.3602 C   0  0  0  0  0
    9.4706    0.1108   -5.1719 S   0  0  0  0  0
   11.6840   -0.2969   -6.8472 C   0  0  0  0  0
   12.3041    0.2593   -8.1399 C   0  0  0  0  0
   12.5342    1.7766   -8.0642 C   0  0  0  0  0
   11.2186    2.5374   -7.8455 C   0  0  0  0  0
    0.5275    3.3829   -2.4849 H   0  0  0  0  0
    0.6140    1.8214   -3.3100 H   0  0  0  0  0
    2.0833    2.7824   -3.0475 H   0  0  0  0  0
    0.3351    1.6099   -0.8118 H   0  0  0  0  0
    1.8515    2.4684   -0.5589 H   0  0  0  0  0
    7.1266   -0.0069   -4.1078 H   0  0  0  0  0
    8.9947    3.5378   -6.1894 H   0  0  0  0  0
   12.4594   -0.3542   -6.0728 H   0  0  0  0  0
   11.3169   -1.3137   -7.0250 H   0  0  0  0  0
   13.2529   -0.2519   -8.3381 H   0  0  0  0  0
   11.6402    0.0414   -8.9864 H   0  0  0  0  0
   13.0105    2.1300   -8.9856 H   0  0  0  0  0
   13.2255    1.9950   -7.2403 H   0  0  0  0  0
   10.6395    2.5388   -8.7776 H   0  0  0  0  0
   11.4338    3.5818   -7.5929 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 20  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 28  1  0  0  0
 17 29  1  0  0  0
 18 19  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
 19 20  1  0  0  0
 19 32  1  0  0  0
 19 33  1  0  0  0
 20 34  1  0  0  0
 20 35  1  0  0  0
M  END

>  <Chemical Name>
MLS000065772

>  <PubChem CID>
1245900

>  <Formula>
C13H15N3OS3

>  <Molecular Weight>
325.463000

>  <IUPAC Name>
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCSC1=NN=C(S1)NC(=O)C2=CC3=C(S2)CCCC3

>  <Isomeric SMILES>
CCSC1=NN=C(S1)NC(=O)C2=CC3=C(S2)CCCC3

>  <InChI Std. ID>
InChI=1S/C13H15N3OS3/c1-2-18-13-16-15-12(20-13)14-11(17)10-7-8-5-3-4-6-9(8)19-10/h7H,2-6H2,1H3,(H,14,15,17)

>  <InChI Key>
AAPNAISFQCCYES-UHFFFAOYSA-N

