
 CHEMBL1956432

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.2176    0.6463    1.7308 C   0  0  0  0  0
    1.8696   -0.2313    2.7836 C   0  0  0  0  0
    3.0957   -0.8171    2.0904 C   0  0  0  0  0
    2.8089   -0.7559    0.5828 C   0  0  0  0  0
    1.4038   -0.1564    0.4509 C   0  0  0  0  0
    3.8049    0.1267   -0.1684 C   0  0  0  0  0
    4.2813    1.1432    0.3245 O   0  0  0  0  0
    4.0705   -0.3388   -1.4429 N   0  0  0  0  0
    4.8593    0.3582   -2.3334 C   0  0  0  0  0
    5.1041    1.6929   -2.5851 C   0  0  0  0  0
    6.0902    1.8543   -3.6213 C   0  0  0  0  0
    6.5198    0.6333   -4.1082 C   0  0  0  0  0
    5.7009   -0.6751   -3.3975 S   0  0  0  0  0
    7.5410    0.4417   -5.1874 C   0  0  0  0  0
    8.3315    1.7393   -5.4132 C   0  0  0  0  0
    7.4062    2.9628   -5.4635 C   0  0  0  0  0
    6.6416    3.1525   -4.1436 C   0  0  0  0  0
    4.4158    2.7957   -1.9749 C   0  0  0  0  0
    3.8535    3.7330   -1.5783 N   0  0  0  0  0
    0.1642    0.8439    1.9489 H   0  0  0  0  0
    1.7395    1.6077    1.6603 H   0  0  0  0  0
    1.1862   -1.0387    3.0734 H   0  0  0  0  0
    2.1324    0.3256    3.6875 H   0  0  0  0  0
    3.9967   -0.2602    2.3688 H   0  0  0  0  0
    3.2523   -1.8522    2.4159 H   0  0  0  0  0
    2.8307   -1.7656    0.1573 H   0  0  0  0  0
    1.2723    0.4687   -0.4382 H   0  0  0  0  0
    0.6606   -0.9619    0.4111 H   0  0  0  0  0
    3.9793   -1.3310   -1.6165 H   0  0  0  0  0
    8.2354   -0.3672   -4.9319 H   0  0  0  0  0
    7.0298    0.1608   -6.1165 H   0  0  0  0  0
    9.0590    1.8736   -4.6023 H   0  0  0  0  0
    8.9024    1.6619   -6.3454 H   0  0  0  0  0
    6.6912    2.8371   -6.2868 H   0  0  0  0  0
    7.9883    3.8654   -5.6806 H   0  0  0  0  0
    5.8348    3.8776   -4.2983 H   0  0  0  0  0
    7.3194    3.5696   -3.3888 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 26  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 18  1  0  0  0
 11 17  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956432

>  <PubChem CID>
4578060

>  <Formula>
C15H18N2OS

>  <Molecular Weight>
274.382000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC(C1)C(=O)NC2=C(C3=C(S2)CCCC3)C#N

>  <Isomeric SMILES>
C1CCC(C1)C(=O)NC2=C(C3=C(S2)CCCC3)C#N

>  <InChI Std. ID>
InChI=1S/C15H18N2OS/c16-9-12-11-7-3-4-8-13(11)19-15(12)17-14(18)10-5-1-2-6-10/h10H,1-8H2,(H,17,18)

>  <InChI Key>
PFQBACAQJWHDLO-UHFFFAOYSA-N

