
 CHEMBL1956441

 42 45  0  0  0  0  0  0  0  0999 V2000
    3.1299    3.9881   -0.2416 C   0  0  0  0  0
    4.5562    4.3267   -0.6994 C   0  0  0  0  0
    5.2694    3.1158   -1.3195 C   0  0  0  0  0
    4.9988    1.8738   -0.5282 C   0  0  0  0  0
    3.9956    1.7247    0.4128 C   0  0  0  0  0
    3.1263    2.8796    0.8220 C   0  0  0  0  0
    3.9321    0.3757    0.9051 C   0  0  0  0  0
    4.8625   -0.4254    0.2739 C   0  0  0  0  0
    5.9097    0.4539   -0.7407 S   0  0  0  0  0
    5.1366   -1.7779    0.2805 N   0  0  0  0  0
    4.1114   -2.7009    0.3355 C   0  0  0  0  0
    2.9149   -2.4308    0.3724 O   0  0  0  0  0
    4.5805   -4.1339    0.3546 C   0  0  0  0  0
    4.5241   -4.6748    1.7756 C   0  0  0  0  0
    3.1038   -4.7050    2.3674 C   0  0  0  0  0
    3.2176   -5.9405    3.1718 C   0  0  0  0  0
    2.3731   -6.4328    4.1498 C   0  0  0  0  0
    2.6737   -7.6759    4.7111 C   0  0  0  0  0
    3.7928   -8.4063    4.2757 C   0  0  0  0  0
    4.6299   -7.8977    3.2794 C   0  0  0  0  0
    4.3257   -6.6599    2.7537 C   0  0  0  0  0
    5.0527   -6.0315    1.7752 O   0  0  0  0  0
    3.0512   -0.0546    1.9524 C   0  0  0  0  0
    2.3651   -0.3450    2.8470 N   0  0  0  0  0
    2.5397    3.6664   -1.1094 H   0  0  0  0  0
    2.6451    4.8838    0.1626 H   0  0  0  0  0
    5.1315    4.6864    0.1629 H   0  0  0  0  0
    4.5293    5.1444   -1.4287 H   0  0  0  0  0
    6.3441    3.3179   -1.3875 H   0  0  0  0  0
    4.8966    2.9645   -2.3406 H   0  0  0  0  0
    2.0965    2.5474    0.9942 H   0  0  0  0  0
    3.5057    3.2825    1.7695 H   0  0  0  0  0
    6.0021   -2.0559   -0.1676 H   0  0  0  0  0
    5.6001   -4.2161   -0.0405 H   0  0  0  0  0
    3.9535   -4.7233   -0.3249 H   0  0  0  0  0
    5.1830   -4.0789    2.4241 H   0  0  0  0  0
    2.3339   -4.8350    1.5994 H   0  0  0  0  0
    2.8945   -3.8135    2.9647 H   0  0  0  0  0
    1.4988   -5.8743    4.4689 H   0  0  0  0  0
    2.0303   -8.0867    5.4856 H   0  0  0  0  0
    4.0059   -9.3767    4.7168 H   0  0  0  0  0
    5.4927   -8.4540    2.9323 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  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 31  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 22  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 23 24  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956441

>  <PubChem CID>
57400972

>  <Formula>
C19H18N2O2S

>  <Molecular Weight>
338.425000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)CC3CC4=CC=CC=C4O3)C#N

>  <Isomeric SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)CC3CC4=CC=CC=C4O3)C#N

>  <InChI Std. ID>
InChI=1S/C19H18N2O2S/c20-11-15-14-6-2-4-8-17(14)24-19(15)21-18(22)10-13-9-12-5-1-3-7-16(12)23-13/h1,3,5,7,13H,2,4,6,8-10H2,(H,21,22)

>  <InChI Key>
SDVNKYKJRQCMIR-UHFFFAOYSA-N

