
 CHEMBL1956438

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.6724    0.0136   -0.7602 C   0  0  0  0  0
    1.2947    0.7003    0.3204 O   0  0  0  0  0
    2.0804    1.7634   -0.0319 C   0  0  0  0  0
    3.1174    2.0605    0.8530 C   0  0  0  0  0
    3.9789    3.1332    0.6070 C   0  0  0  0  0
    3.8070    3.9330   -0.5283 C   0  0  0  0  0
    2.7429    3.6496   -1.3954 C   0  0  0  0  0
    1.8842    2.5723   -1.1496 C   0  0  0  0  0
    4.6902    5.1303   -0.7764 C   0  0  0  0  0
    6.1734    4.7960   -0.9889 C   0  0  0  0  0
    6.9705    6.0715   -1.2225 C   0  0  0  0  0
    6.4085    7.1672   -1.2362 O   0  0  0  0  0
    8.3259    5.8277   -1.3946 N   0  0  0  0  0
    9.2951    6.7976   -1.6539 C   0  0  0  0  0
   10.6792    6.6030   -1.8000 C   0  0  0  0  0
   11.3708    7.8275   -2.0763 C   0  0  0  0  0
   10.4954    8.9015   -2.0902 C   0  0  0  0  0
    8.8968    8.4433   -1.7990 S   0  0  0  0  0
   10.8691   10.3347   -2.3009 C   0  0  0  0  0
   12.2727   10.4384   -2.9135 C   0  0  0  0  0
   13.2650    9.4875   -2.2247 C   0  0  0  0  0
   12.8345    8.0167   -2.3537 C   0  0  0  0  0
   11.3169    5.3304   -1.6951 C   0  0  0  0  0
   11.8221    4.2886   -1.5996 N   0  0  0  0  0
    0.1794   -0.8739   -0.3501 H   0  0  0  0  0
    1.4161   -0.3229   -1.4915 H   0  0  0  0  0
   -0.1001    0.6258   -1.2365 H   0  0  0  0  0
    3.2539    1.4522    1.7436 H   0  0  0  0  0
    4.7678    3.3494    1.3230 H   0  0  0  0  0
    2.5559    4.2819   -2.2612 H   0  0  0  0  0
    1.0549    2.4111   -1.8299 H   0  0  0  0  0
    4.5764    5.8176    0.0724 H   0  0  0  0  0
    4.3217    5.6783   -1.6536 H   0  0  0  0  0
    6.2932    4.1417   -1.8603 H   0  0  0  0  0
    6.5862    4.2832   -0.1135 H   0  0  0  0  0
    8.6364    4.8666   -1.3404 H   0  0  0  0  0
   10.1483   10.8408   -2.9538 H   0  0  0  0  0
   10.8574   10.8496   -1.3320 H   0  0  0  0  0
   12.2253   10.1946   -3.9832 H   0  0  0  0  0
   12.6275   11.4736   -2.8371 H   0  0  0  0  0
   13.3367    9.7576   -1.1634 H   0  0  0  0  0
   14.2636    9.6186   -2.6569 H   0  0  0  0  0
   13.4382    7.4044   -1.6765 H   0  0  0  0  0
   13.0381    7.6734   -3.3768 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 23  1  0  0  0
 16 22  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956438

>  <PubChem CID>
4625719

>  <Formula>
C19H20N2O2S

>  <Molecular Weight>
340.441000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)CCC(=O)NC2=C(C3=C(S2)CCCC3)C#N

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CCC(=O)NC2=C(C3=C(S2)CCCC3)C#N

>  <InChI Std. ID>
InChI=1S/C19H20N2O2S/c1-23-14-9-6-13(7-10-14)8-11-18(22)21-19-16(12-20)15-4-2-3-5-17(15)24-19/h6-7,9-10H,2-5,8,11H2,1H3,(H,21,22)

>  <InChI Key>
PZXFGPXLLSGRSI-UHFFFAOYSA-N

