
 CHEMBL309141

 55 56  0  0  0  0  0  0  0  0999 V2000
   19.0564    5.7500   -4.8705 C   0  0  0  0  0
   17.7628    4.9959   -4.7932 C   0  0  0  0  0
   16.5624    5.6660   -4.5341 C   0  0  0  0  0
   15.3603    4.9558   -4.4191 C   0  0  0  0  0
   15.3425    3.5623   -4.5415 C   0  0  0  0  0
   16.5396    2.9013   -4.8240 C   0  0  0  0  0
   17.7390    3.6088   -4.9450 C   0  0  0  0  0
   14.1067    2.8971   -4.3725 N   0  0  0  0  0
   13.9284    1.5304   -4.2394 C   0  0  0  0  0
   14.8223    0.6890   -4.2002 O   0  0  0  0  0
   12.4645    1.1331   -4.1270 C   0  0  0  0  0
   12.3333   -0.3792   -3.9208 C   0  0  0  0  0
   10.8809   -0.8405   -3.8583 C   0  0  0  0  0
   10.7404   -2.3356   -3.5377 C   0  0  0  0  0
   11.2525   -3.2602   -4.6533 C   0  0  0  0  0
   11.0888   -4.7726   -4.3564 C   0  0  0  0  0
    9.6318   -5.1369   -4.0489 C   0  0  0  0  0
   11.6165   -5.5039   -5.5257 N   0  0  0  0  0
   11.6057   -6.9619   -5.3706 C   0  0  0  0  0
   12.2569   -7.6549   -6.5793 C   0  0  0  0  0
   12.1367   -9.1374   -6.4779 C   0  0  0  0  0
   11.1475  -10.0112   -6.8767 C   0  0  0  0  0
   11.4685  -11.3002   -6.5409 N   0  0  0  0  0
   12.6394  -11.2241   -5.9527 C   0  0  0  0  0
   13.0899   -9.9359   -5.8964 N   0  0  0  0  0
   18.9753    6.5763   -5.5834 H   0  0  0  0  0
   19.8762    5.1041   -5.2031 H   0  0  0  0  0
   19.3177    6.1461   -3.8841 H   0  0  0  0  0
   16.5580    6.7466   -4.4093 H   0  0  0  0  0
   14.4498    5.5094   -4.2073 H   0  0  0  0  0
   16.5801    1.8259   -4.9640 H   0  0  0  0  0
   18.6528    3.0567   -5.1533 H   0  0  0  0  0
   13.2920    3.4838   -4.2481 H   0  0  0  0  0
   11.9531    1.4349   -5.0482 H   0  0  0  0  0
   12.0143    1.6703   -3.2846 H   0  0  0  0  0
   12.8465   -0.6630   -2.9931 H   0  0  0  0  0
   12.8490   -0.8951   -4.7387 H   0  0  0  0  0
   10.3764   -0.6169   -4.8059 H   0  0  0  0  0
   10.3581   -0.2722   -3.0789 H   0  0  0  0  0
    9.6747   -2.5198   -3.3677 H   0  0  0  0  0
   11.2598   -2.5648   -2.5996 H   0  0  0  0  0
   12.3179   -3.0611   -4.8247 H   0  0  0  0  0
   10.7311   -3.0068   -5.5858 H   0  0  0  0  0
   11.7062   -5.0151   -3.4820 H   0  0  0  0  0
    9.5141   -6.2016   -3.8271 H   0  0  0  0  0
    8.9737   -4.8852   -4.8872 H   0  0  0  0  0
    9.2704   -4.6135   -3.1591 H   0  0  0  0  0
   11.0820   -5.2481   -6.3562 H   0  0  0  0  0
   12.1441   -7.2462   -4.4581 H   0  0  0  0  0
   10.5780   -7.3297   -5.2808 H   0  0  0  0  0
   13.3128   -7.3671   -6.6562 H   0  0  0  0  0
   11.7700   -7.3247   -7.5060 H   0  0  0  0  0
   10.2171   -9.7798   -7.3797 H   0  0  0  0  0
   13.2027  -12.0562   -5.5520 H   0  0  0  0  0
   13.9647   -9.6322   -5.4909 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 40  1  0  0  0
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 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 18  1  0  0  0
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 16 44  1  0  0  0
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 18 19  1  0  0  0
 18 48  1  0  0  0
 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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 22 23  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL309141

>  <PubChem CID>
13974537

>  <Formula>
C20H30N4O

>  <Molecular Weight>
342.487000

>  <IUPAC Name>
7-[2-(1H-imidazol-5-yl)ethylamino]-N-(4-methylphenyl)octanamide

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)NC(=O)CCCCCC(C)NCCC2=CN=CN2

>  <Isomeric SMILES>
CC1=CC=C(C=C1)NC(=O)CCCCCC(C)NCCC2=CN=CN2

>  <InChI Std. ID>
InChI=1S/C20H30N4O/c1-16-8-10-18(11-9-16)24-20(25)7-5-3-4-6-17(2)22-13-12-19-14-21-15-23-19/h8-11,14-15,17,22H,3-7,12-13H2,1-2H3,(H,21,23)(H,24,25)

>  <InChI Key>
LEIPNUMRCVGRIS-UHFFFAOYSA-N

