
 SCHEMBL1279663

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.4113    4.3488    2.0914 C   0  0  0  0  0
   11.2118    3.6287    1.2102 C   0  0  0  0  0
   10.6900    2.5184    0.5399 C   0  0  0  0  0
    9.3607    2.1045    0.7375 C   0  0  0  0  0
    8.5708    2.8462    1.6328 C   0  0  0  0  0
    9.0921    3.9584    2.3034 C   0  0  0  0  0
    8.8585    0.9404   -0.0151 C   0  0  0  0  0
    9.5071    0.3520   -1.0056 N   0  0  0  0  0
    8.7977   -0.6931   -1.5684 N   0  0  0  0  0
    7.6493   -0.8714   -0.9694 C   0  0  0  0  0
    7.3403    0.1910    0.3275 S   0  0  0  0  0
    6.6508   -1.7768   -1.2021 N   0  0  0  0  0
    6.6503   -2.6007   -2.2983 C   0  0  0  0  0
    7.5237   -2.6467   -3.1569 O   0  0  0  0  0
    5.5077   -3.5745   -2.3706 C   0  0  0  0  0
    4.2255   -3.4026   -1.9901 C   0  0  0  0  0
    3.6438   -2.2102   -1.4855 C   0  0  0  0  0
    2.5195   -2.0751   -0.6782 C   0  0  0  0  0
    2.3098   -0.6946   -0.4478 C   0  0  0  0  0
    3.3022   -0.0468   -1.1354 C   0  0  0  0  0
    4.1116   -0.9442   -1.7477 O   0  0  0  0  0
    5.8451   -4.8416   -2.9357 C   0  0  0  0  0
    6.0403   -5.9107   -3.3585 N   0  0  0  0  0
   10.8142    5.2155    2.6094 H   0  0  0  0  0
   12.2422    3.9301    1.0380 H   0  0  0  0  0
   11.3354    1.9742   -0.1494 H   0  0  0  0  0
    7.5326    2.5865    1.8215 H   0  0  0  0  0
    8.4636    4.5230    2.9880 H   0  0  0  0  0
    5.8540   -1.7170   -0.5874 H   0  0  0  0  0
    3.5392   -4.2457   -2.0890 H   0  0  0  0  0
    1.9174   -2.8896   -0.2963 H   0  0  0  0  0
    1.5246   -0.2316    0.1339 H   0  0  0  0  0
    3.5576    0.9938   -1.2842 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6 28  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 13  1  0  0  0
 12 29  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 22  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 19 20  2  0  0  0
 19 32  1  0  0  0
 20 21  1  0  0  0
 20 33  1  0  0  0
 22 23  3  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1279663

>  <PubChem CID>
57462263

>  <Formula>
C16H10N4O2S

>  <Molecular Weight>
322.342000

>  <IUPAC Name>
(E)-2-cyano-3-(furan-2-yl)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=NN=C(S2)NC(=O)C(=CC3=CC=CO3)C#N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=NN=C(S2)NC(=O)/C(=C/C3=CC=CO3)/C#N

>  <InChI Std. ID>
InChI=1S/C16H10N4O2S/c17-10-12(9-13-7-4-8-22-13)14(21)18-16-20-19-15(23-16)11-5-2-1-3-6-11/h1-9H,(H,18,20,21)/b12-9+

>  <InChI Key>
ATZYSDQCRVRCEQ-FMIVXFBMSA-N

