
 CHEMBL394647

 53 54  0  0  0  0  0  0  0  0999 V2000
    3.8611   -0.9985   -2.8692 C   0  0  0  0  0
    3.5729    0.3618   -2.2900 C   0  0  0  0  0
    3.2988    1.4570   -3.0334 C   0  0  0  0  0
    3.2350    1.6043   -4.4989 C   0  0  0  0  0
    3.6840    2.8093   -5.0630 C   0  0  0  0  0
    3.6015    3.0329   -6.4401 C   0  0  0  0  0
    3.0663    2.0551   -7.2738 C   0  0  0  0  0
    2.5969    0.8627   -6.7274 C   0  0  0  0  0
    2.6653    0.6473   -5.3469 C   0  0  0  0  0
    3.5258    0.4324   -0.7745 C   0  0  0  0  0
    4.8446    0.7492   -0.2099 N   0  0  0  0  0
    5.8163   -0.3413   -0.0859 C   0  0  0  0  0
    6.9306   -0.2974   -1.1361 C   0  0  0  0  0
    7.8653   -1.4941   -0.9667 C   0  0  0  0  0
    8.9373   -1.4788   -1.9566 N   0  0  0  0  0
    5.2423    1.9919    0.2712 C   0  0  0  0  0
    6.3874    2.1985    0.6823 O   0  0  0  0  0
    4.2210    3.1064    0.3904 C   0  0  0  0  0
    3.4601    2.9702    1.7061 C   0  0  0  0  0
    2.4499    4.1017    1.8911 C   0  0  0  0  0
    1.7297    3.9765    3.2014 C   0  0  0  0  0
    2.0851    4.5123    4.4232 C   0  0  0  0  0
    1.1646    4.1676    5.4544 C   0  0  0  0  0
    0.1360    3.3822    4.9843 C   0  0  0  0  0
    0.2797    3.0693    3.3102 S   0  0  0  0  0
    4.4915   -1.5985   -2.2087 H   0  0  0  0  0
    4.3924   -0.9364   -3.8230 H   0  0  0  0  0
    2.9274   -1.5519   -3.0095 H   0  0  0  0  0
    3.0910    2.3920   -2.5166 H   0  0  0  0  0
    4.1059    3.5899   -4.4313 H   0  0  0  0  0
    3.9532    3.9709   -6.8594 H   0  0  0  0  0
    3.0050    2.2233   -8.3462 H   0  0  0  0  0
    2.1669    0.1007   -7.3738 H   0  0  0  0  0
    2.2562   -0.2754   -4.9490 H   0  0  0  0  0
    3.1778   -0.5172   -0.3497 H   0  0  0  0  0
    2.7855    1.1728   -0.4623 H   0  0  0  0  0
    5.2856   -1.2999   -0.1165 H   0  0  0  0  0
    6.2659   -0.2794    0.9141 H   0  0  0  0  0
    7.5014    0.6342   -1.0431 H   0  0  0  0  0
    6.5043   -0.2955   -2.1444 H   0  0  0  0  0
    7.3041   -2.4287   -1.0710 H   0  0  0  0  0
    8.3085   -1.4910    0.0350 H   0  0  0  0  0
    8.5384   -1.4313   -2.8938 H   0  0  0  0  0
    9.4815   -0.6224   -1.8475 H   0  0  0  0  0
    3.5504    3.1319   -0.4686 H   0  0  0  0  0
    4.7671    4.0581    0.3684 H   0  0  0  0  0
    4.1744    2.9693    2.5404 H   0  0  0  0  0
    2.9503    1.9997    1.7491 H   0  0  0  0  0
    1.7332    4.1056    1.0602 H   0  0  0  0  0
    2.9679    5.0689    1.8587 H   0  0  0  0  0
    2.9702    5.1199    4.5738 H   0  0  0  0  0
    1.2539    4.4777    6.4882 H   0  0  0  0  0
   -0.6958    2.9763    5.5438 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
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 14 15  1  0  0  0
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 15 43  1  0  0  0
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 16 17  2  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
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 24 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL394647

>  <PubChem CID>
44434605

>  <Formula>
C21H28N2OS

>  <Molecular Weight>
356.528000

>  <IUPAC Name>
N-(3-aminopropyl)-N-[(E)-2-methyl-3-phenylprop-2-enyl]-4-thiophen-2-ylbutanamide

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=CC1=CC=CC=C1)CN(CCCN)C(=O)CCCC2=CC=CS2

>  <Isomeric SMILES>
C/C(=C\C1=CC=CC=C1)/CN(CCCN)C(=O)CCCC2=CC=CS2

>  <InChI Std. ID>
InChI=1S/C21H28N2OS/c1-18(16-19-8-3-2-4-9-19)17-23(14-7-13-22)21(24)12-5-10-20-11-6-15-25-20/h2-4,6,8-9,11,15-16H,5,7,10,12-14,17,22H2,1H3/b18-16+

>  <InChI Key>
DCWQOJZKBZYRFV-FBMGVBCBSA-N

