
 CHEMBL1956444

 41 44  0  0  0  0  0  0  0  0999 V2000
   -1.3603    2.5425    1.8876 C   0  0  0  0  0
   -2.3958    1.4356    2.1286 C   0  0  0  0  0
   -1.7619    0.1894    2.7669 C   0  0  0  0  0
   -0.4600   -0.1404    2.1022 C   0  0  0  0  0
    0.2588    0.7114    1.2851 C   0  0  0  0  0
   -0.2533    2.0801    0.9279 C   0  0  0  0  0
    1.4720    0.0960    0.8091 C   0  0  0  0  0
    1.6328   -1.1683    1.3416 C   0  0  0  0  0
    0.3032   -1.6434    2.3042 S   0  0  0  0  0
    2.5813   -2.1665    1.2649 N   0  0  0  0  0
    3.8868   -1.9685    0.8540 C   0  0  0  0  0
    4.4073   -0.8736    0.6880 O   0  0  0  0  0
    4.6407   -3.2821    0.6544 C   0  0  0  0  0
    5.9253   -3.0985   -0.1793 C   0  0  0  0  0
    7.0076   -3.2016    0.8468 C   0  0  0  0  0
    8.3571   -2.9402    0.6714 C   0  0  0  0  0
    9.2205   -3.1503    1.7475 C   0  0  0  0  0
    8.7285   -3.6229    2.9730 C   0  0  0  0  0
    7.3666   -3.8863    3.1382 C   0  0  0  0  0
    6.5157   -3.6653    2.0667 C   0  0  0  0  0
    5.0413   -3.9095    2.0060 C   0  0  0  0  0
    2.3175    0.7246   -0.1675 C   0  0  0  0  0
    2.8947    1.2876   -1.0032 N   0  0  0  0  0
   -0.9161    2.8343    2.8481 H   0  0  0  0  0
   -1.8508    3.4325    1.4773 H   0  0  0  0  0
   -2.8571    1.1633    1.1704 H   0  0  0  0  0
   -3.1988    1.8083    2.7744 H   0  0  0  0  0
   -2.4641   -0.6495    2.6988 H   0  0  0  0  0
   -1.5768    0.3823    3.8308 H   0  0  0  0  0
    0.5635    2.8103    0.9427 H   0  0  0  0  0
   -0.6495    2.0482   -0.0947 H   0  0  0  0  0
    2.3201   -3.0561    1.6716 H   0  0  0  0  0
    3.9547   -3.9484    0.1141 H   0  0  0  0  0
    5.9680   -2.1484   -0.7194 H   0  0  0  0  0
    6.0321   -3.9207   -0.8958 H   0  0  0  0  0
    8.7376   -2.5805   -0.2795 H   0  0  0  0  0
   10.2828   -2.9494    1.6337 H   0  0  0  0  0
    9.4156   -3.7867    3.7994 H   0  0  0  0  0
    6.9915   -4.2579    4.0862 H   0  0  0  0  0
    4.5320   -3.4526    2.8601 H   0  0  0  0  0
    4.8509   -4.9883    1.9999 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  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 30  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 22 23  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956444

>  <PubChem CID>
57399214

>  <Formula>
C19H18N2OS

>  <Molecular Weight>
322.426000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)C3CC4=CC=CC=C4C3)C#N

>  <Isomeric SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)C3CC4=CC=CC=C4C3)C#N

>  <InChI Std. ID>
InChI=1S/C19H18N2OS/c20-11-16-15-7-3-4-8-17(15)23-19(16)21-18(22)14-9-12-5-1-2-6-13(12)10-14/h1-2,5-6,14H,3-4,7-10H2,(H,21,22)

>  <InChI Key>
GCKJZVFOGFDFRO-UHFFFAOYSA-N

