
 CHEMBL1956435

 43 45  0  0  0  0  0  0  0  0999 V2000
    5.2057    4.9307    4.8605 C   0  0  0  0  0
    5.9855    4.6430    3.6112 C   0  0  0  0  0
    5.5576    3.6622    2.7063 C   0  0  0  0  0
    6.2824    3.4046    1.5328 C   0  0  0  0  0
    7.4412    4.1472    1.2708 C   0  0  0  0  0
    7.8571    5.1413    2.1532 C   0  0  0  0  0
    7.1298    5.3921    3.3150 C   0  0  0  0  0
    5.7918    2.3852    0.5336 C   0  0  0  0  0
    4.6692    2.9077   -0.3592 C   0  0  0  0  0
    5.1605    3.9477   -1.3508 C   0  0  0  0  0
    5.4515    3.6151   -2.4948 O   0  0  0  0  0
    5.2169    5.2178   -0.7984 N   0  0  0  0  0
    5.5900    6.3961   -1.4299 C   0  0  0  0  0
    5.5708    7.6725   -0.8961 C   0  0  0  0  0
    5.9119    8.6725   -1.8607 C   0  0  0  0  0
    6.2559    8.1029   -3.0700 C   0  0  0  0  0
    6.1424    6.4078   -3.0405 S   0  0  0  0  0
    6.6103    8.8450   -4.3219 C   0  0  0  0  0
    6.7262   10.3581   -4.0671 C   0  0  0  0  0
    5.7084   10.8669   -3.0356 C   0  0  0  0  0
    5.8962   10.1630   -1.6824 C   0  0  0  0  0
    5.1824    7.9506    0.4572 C   0  0  0  0  0
    4.8553    8.1671    1.5491 N   0  0  0  0  0
    4.5706    4.0815    5.1353 H   0  0  0  0  0
    4.5705    5.8094    4.7129 H   0  0  0  0  0
    5.8822    5.1147    5.7009 H   0  0  0  0  0
    4.6551    3.0921    2.9204 H   0  0  0  0  0
    8.0161    3.9702    0.3628 H   0  0  0  0  0
    8.7485    5.7244    1.9342 H   0  0  0  0  0
    7.4620    6.1753    3.9934 H   0  0  0  0  0
    5.4339    1.5041    1.0841 H   0  0  0  0  0
    6.6317    2.0359   -0.0806 H   0  0  0  0  0
    3.8416    3.3231    0.2293 H   0  0  0  0  0
    4.2493    2.0775   -0.9393 H   0  0  0  0  0
    4.9626    5.2987    0.1809 H   0  0  0  0  0
    7.5542    8.4757   -4.7404 H   0  0  0  0  0
    5.8280    8.6694   -5.0708 H   0  0  0  0  0
    7.7376   10.5881   -3.7058 H   0  0  0  0  0
    6.6006   10.8960   -5.0126 H   0  0  0  0  0
    4.6931   10.6844   -3.4103 H   0  0  0  0  0
    5.8155   11.9486   -2.9058 H   0  0  0  0  0
    5.0882   10.4636   -1.0052 H   0  0  0  0  0
    6.8440   10.4780   -1.2290 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 22  1  0  0  0
 15 21  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956435

>  <PubChem CID>
57399213

>  <Formula>
C19H20N2OS

>  <Molecular Weight>
324.442000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=CC=C1)CCC(=O)NC2=C(C3=C(S2)CCCC3)C#N

>  <Isomeric SMILES>
CC1=CC(=CC=C1)CCC(=O)NC2=C(C3=C(S2)CCCC3)C#N

>  <InChI Std. ID>
InChI=1S/C19H20N2OS/c1-13-5-4-6-14(11-13)9-10-18(22)21-19-16(12-20)15-7-2-3-8-17(15)23-19/h4-6,11H,2-3,7-10H2,1H3,(H,21,22)

>  <InChI Key>
VUBLNYCBMPNUGH-UHFFFAOYSA-N

