
 CHEMBL1956433

 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.1281    2.2627    1.3832 C   0  0  0  0  0
   -1.8214    2.0894    2.8772 C   0  0  0  0  0
   -0.3113    1.9750    3.1332 C   0  0  0  0  0
    0.3118    1.0301    2.1527 C   0  0  0  0  0
   -0.2630    0.6157    0.9657 C   0  0  0  0  0
   -1.6393    1.0636    0.5556 C   0  0  0  0  0
    0.6027   -0.2804    0.2412 C   0  0  0  0  0
    1.7552   -0.5434    0.9535 C   0  0  0  0  0
    1.8677    0.3909    2.3792 S   0  0  0  0  0
    2.8536   -1.3635    0.8007 N   0  0  0  0  0
    2.8298   -2.5359    0.0741 C   0  0  0  0  0
    1.8569   -2.9886   -0.5185 O   0  0  0  0  0
    4.1697   -3.2504    0.0624 C   0  0  0  0  0
    4.0063   -4.7579    0.2457 C   0  0  0  0  0
    3.6449   -5.1173    1.6679 C   0  0  0  0  0
    2.3031   -5.2686    2.0427 C   0  0  0  0  0
    1.9677   -5.5781    3.3614 C   0  0  0  0  0
    2.9689   -5.7364    4.3175 C   0  0  0  0  0
    4.3063   -5.5838    3.9563 C   0  0  0  0  0
    4.6440   -5.2737    2.6380 C   0  0  0  0  0
    0.2910   -0.7645   -1.0757 C   0  0  0  0  0
   -0.0133   -1.0511   -2.1584 N   0  0  0  0  0
   -1.6430    3.1786    1.0222 H   0  0  0  0  0
   -3.2062    2.3920    1.2349 H   0  0  0  0  0
   -2.3266    1.1869    3.2451 H   0  0  0  0  0
   -2.2253    2.9359    3.4437 H   0  0  0  0  0
   -0.1408    1.6437    4.1638 H   0  0  0  0  0
    0.1524    2.9628    3.0204 H   0  0  0  0  0
   -1.6588    1.3282   -0.5074 H   0  0  0  0  0
   -2.3297    0.2226    0.6980 H   0  0  0  0  0
    3.5872   -1.2389    1.4878 H   0  0  0  0  0
    4.8423   -2.8380    0.8230 H   0  0  0  0  0
    4.6221   -3.0484   -0.9156 H   0  0  0  0  0
    4.9479   -5.2580   -0.0143 H   0  0  0  0  0
    3.2542   -5.1643   -0.4420 H   0  0  0  0  0
    1.5091   -5.1454    1.3070 H   0  0  0  0  0
    0.9239   -5.6976    3.6403 H   0  0  0  0  0
    2.7064   -5.9820    5.3430 H   0  0  0  0  0
    5.0871   -5.7106    4.7016 H   0  0  0  0  0
    5.6923   -5.1613    2.3715 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  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 29  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 21  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 32  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 16  2  0  0  0
 15 20  1  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 40  1  0  0  0
 21 22  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1956433

>  <PubChem CID>
767327

>  <Formula>
C18H18N2OS

>  <Molecular Weight>
310.415000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)CCC3=CC=CC=C3)C#N

>  <Isomeric SMILES>
C1CCC2=C(C1)C(=C(S2)NC(=O)CCC3=CC=CC=C3)C#N

>  <InChI Std. ID>
InChI=1S/C18H18N2OS/c19-12-15-14-8-4-5-9-16(14)22-18(15)20-17(21)11-10-13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-11H2,(H,20,21)

>  <InChI Key>
JFULSLXRHNJOEO-UHFFFAOYSA-N

