
 CHEMBL2442635

 40 40  0  0  0  0  0  0  0  0999 V2000
    6.7919    6.5694    2.2287 C   0  0  0  0  0
    8.0094    5.6549    2.0865 C   0  0  0  0  0
    9.1840    6.2293    2.8825 C   0  0  0  0  0
    7.7207    4.2128    2.5506 C   0  0  0  0  0
    6.6133    3.4904    1.7816 C   0  0  0  0  0
    6.9239    3.3636    0.3721 N   0  0  0  0  0
    6.9687    2.1482   -0.2651 C   0  0  0  0  0
    6.7971    1.0668    0.2795 O   0  0  0  0  0
    7.2413    2.2817   -1.7180 C   0  0  0  0  0
    7.2010    1.1985   -2.5094 C   0  0  0  0  0
    7.4731    1.2661   -3.9267 C   0  0  0  0  0
    7.6250    0.1727   -4.6901 C   0  0  0  0  0
    7.9236    0.2527   -6.1036 C   0  0  0  0  0
    8.2619   -0.8155   -6.8380 C   0  0  0  0  0
    8.5597   -0.7237   -8.2310 C   0  0  0  0  0
    8.7664    0.3792   -9.0470 C   0  0  0  0  0
    9.0258    0.0363  -10.4064 C   0  0  0  0  0
    9.0218   -1.3243  -10.5990 C   0  0  0  0  0
    8.7201   -2.1749   -9.1515 S   0  0  0  0  0
    5.9791    6.2570    1.5662 H   0  0  0  0  0
    7.0474    7.6003    1.9613 H   0  0  0  0  0
    6.4145    6.5708    3.2566 H   0  0  0  0  0
    8.3063    5.6411    1.0305 H   0  0  0  0  0
    8.9521    6.2834    3.9515 H   0  0  0  0  0
    9.4307    7.2394    2.5373 H   0  0  0  0  0
   10.0778    5.6090    2.7591 H   0  0  0  0  0
    7.4503    4.2230    3.6147 H   0  0  0  0  0
    8.6435    3.6241    2.4681 H   0  0  0  0  0
    5.6618    4.0232    1.8576 H   0  0  0  0  0
    6.4620    2.4984    2.2212 H   0  0  0  0  0
    6.9993    4.2122   -0.1709 H   0  0  0  0  0
    7.4920    3.2586   -2.1047 H   0  0  0  0  0
    6.9642    0.2247   -2.0841 H   0  0  0  0  0
    7.5777    2.2541   -4.3676 H   0  0  0  0  0
    7.5485   -0.8187   -4.2492 H   0  0  0  0  0
    7.8601    1.2428   -6.5552 H   0  0  0  0  0
    8.3171   -1.7973   -6.3687 H   0  0  0  0  0
    8.7343    1.4022   -8.6918 H   0  0  0  0  0
    9.2051    0.7524  -11.1977 H   0  0  0  0  0
    9.1861   -1.8627  -11.5219 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2442635

>  <PubChem CID>
72696080

>  <Formula>
C16H21NOS

>  <Molecular Weight>
275.410000

>  <IUPAC Name>
(2E,4E,6E)-N-(3-methylbutyl)-7-thiophen-2-ylhepta-2,4,6-trienamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)CCNC(=O)C=CC=CC=CC1=CC=CS1

>  <Isomeric SMILES>
CC(C)CCNC(=O)/C=C/C=C/C=C/C1=CC=CS1

>  <InChI Std. ID>
InChI=1S/C16H21NOS/c1-14(2)11-12-17-16(18)10-6-4-3-5-8-15-9-7-13-19-15/h3-10,13-14H,11-12H2,1-2H3,(H,17,18)/b4-3+,8-5+,10-6+

>  <InChI Key>
CDHCPJUXYQLWFD-IZMYCKBJSA-N

