
 CHEMBL1956429

 36 37  0  0  0  0  0  0  0  0999 V2000
    4.0512    0.1535    0.6188 C   0  0  0  0  0
    3.2211    1.3592    0.1718 C   0  0  0  0  0
    1.9135    1.4119    0.9626 C   0  0  0  0  0
    3.9885    2.6780    0.3406 C   0  0  0  0  0
    5.1870    2.7417   -0.5874 C   0  0  0  0  0
    5.0499    2.9541   -1.7862 O   0  0  0  0  0
    6.3842    2.5403    0.0641 N   0  0  0  0  0
    7.5957    2.4152   -0.5797 C   0  0  0  0  0
    8.0155    2.0340   -1.8382 C   0  0  0  0  0
    9.4480    2.1363   -1.9610 C   0  0  0  0  0
   10.0306    2.5725   -0.7856 C   0  0  0  0  0
    8.8978    2.7880    0.4599 S   0  0  0  0  0
   11.4979    2.7818   -0.5693 C   0  0  0  0  0
   12.2398    2.8173   -1.9140 C   0  0  0  0  0
   11.7638    1.7002   -2.8525 C   0  0  0  0  0
   10.2696    1.8373   -3.1851 C   0  0  0  0  0
    7.1826    1.5141   -2.8881 C   0  0  0  0  0
    6.6013    1.0254   -3.7652 N   0  0  0  0  0
    4.9366    0.0260   -0.0121 H   0  0  0  0  0
    3.4658   -0.7694    0.5466 H   0  0  0  0  0
    4.3848    0.2627    1.6562 H   0  0  0  0  0
    2.9724    1.2229   -0.8886 H   0  0  0  0  0
    2.1025    1.5328    2.0348 H   0  0  0  0  0
    1.3366    0.4918    0.8219 H   0  0  0  0  0
    1.2910    2.2495    0.6309 H   0  0  0  0  0
    4.2982    2.8159    1.3833 H   0  0  0  0  0
    3.3461    3.5323    0.0927 H   0  0  0  0  0
    6.4298    2.7032    1.0622 H   0  0  0  0  0
   11.6851    3.7153   -0.0264 H   0  0  0  0  0
   11.8897    1.9582    0.0401 H   0  0  0  0  0
   12.0743    3.7876   -2.3999 H   0  0  0  0  0
   13.3177    2.7271   -1.7389 H   0  0  0  0  0
   11.9461    0.7289   -2.3748 H   0  0  0  0  0
   12.3470    1.7153   -3.7801 H   0  0  0  0  0
    9.9237    0.9150   -3.6651 H   0  0  0  0  0
   10.1312    2.6551   -3.9032 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956429

>  <PubChem CID>
800118

>  <Formula>
C14H18N2OS

>  <Molecular Weight>
262.371000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)CC(=O)NC1=C(C2=C(S1)CCCC2)C#N

>  <Isomeric SMILES>
CC(C)CC(=O)NC1=C(C2=C(S1)CCCC2)C#N

>  <InChI Std. ID>
InChI=1S/C14H18N2OS/c1-9(2)7-13(17)16-14-11(8-15)10-5-3-4-6-12(10)18-14/h9H,3-7H2,1-2H3,(H,16,17)

>  <InChI Key>
DWHGCYTUJJWHCM-UHFFFAOYSA-N

