
 CHEMBL1956431

 34 36  0  0  0  0  0  0  0  0999 V2000
   -1.8880    1.7926   -0.1814 C   0  0  0  0  0
   -2.5467    0.4070   -0.2164 C   0  0  0  0  0
   -1.9834   -0.5167    0.8753 C   0  0  0  0  0
   -0.4922   -0.3968    0.9464 C   0  0  0  0  0
    0.2622    0.5964    0.3483 C   0  0  0  0  0
   -0.3761    1.7036   -0.4442 C   0  0  0  0  0
    1.6708    0.3923    0.5636 C   0  0  0  0  0
    1.8984   -0.7428    1.3169 C   0  0  0  0  0
    0.4556   -1.4673    1.8653 S   0  0  0  0  0
    3.0186   -1.4253    1.7397 N   0  0  0  0  0
    4.1779   -1.4867    0.9878 C   0  0  0  0  0
    4.2962   -0.9821   -0.1289 O   0  0  0  0  0
    5.2921   -2.3224    1.6704 C   0  0  0  0  0
    5.1232   -3.8667    1.7051 C   0  0  0  0  0
    6.6475   -3.9748    1.5112 C   0  0  0  0  0
    6.5915   -2.5836    0.8564 C   0  0  0  0  0
    2.6774    1.3084    0.1107 C   0  0  0  0  0
    3.4314    2.1292   -0.2307 N   0  0  0  0  0
   -2.0646    2.2485    0.8014 H   0  0  0  0  0
   -2.3508    2.4485   -0.9270 H   0  0  0  0  0
   -2.3775   -0.0435   -1.2032 H   0  0  0  0  0
   -3.6311    0.5017   -0.0910 H   0  0  0  0  0
   -2.2796   -1.5502    0.6608 H   0  0  0  0  0
   -2.4140   -0.2407    1.8452 H   0  0  0  0  0
    0.0874    2.6663   -0.2002 H   0  0  0  0  0
   -0.2027    1.5141   -1.5106 H   0  0  0  0  0
    2.8808   -2.1180    2.4651 H   0  0  0  0  0
    5.5260   -1.9180    2.6672 H   0  0  0  0  0
    4.5403   -4.2762    0.8717 H   0  0  0  0  0
    4.7413   -4.2809    2.6422 H   0  0  0  0  0
    7.2128   -3.9964    2.4497 H   0  0  0  0  0
    6.9900   -4.7892    0.8681 H   0  0  0  0  0
    7.4312   -1.9213    1.0819 H   0  0  0  0  0
    6.4493   -2.6181   -0.2304 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 15 32  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 17 18  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956431

>  <PubChem CID>
57390453

>  <Formula>
C14H16N2OS

>  <Molecular Weight>
260.355000

>  <IUPAC Name>
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)cyclobutanecarboxamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)C3CCC3)C#N

>  <Isomeric SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)C3CCC3)C#N

>  <InChI Std. ID>
InChI=1S/C14H16N2OS/c15-8-11-10-6-1-2-7-12(10)18-14(11)16-13(17)9-4-3-5-9/h9H,1-7H2,(H,16,17)

>  <InChI Key>
FJDMWTBLPMTLGU-UHFFFAOYSA-N

