
 CHEMBL1078746

 51 52  0  0  0  0  0  0  0  0999 V2000
    2.3067   -0.0988    6.7019 C   0  0  0  0  0
    3.2657    0.8186    6.2763 C   0  0  0  0  0
    4.3507    0.3915    5.5089 C   0  0  0  0  0
    4.4879   -0.9597    5.1646 C   0  0  0  0  0
    3.5146   -1.8729    5.5924 C   0  0  0  0  0
    2.4305   -1.4438    6.3594 C   0  0  0  0  0
    5.6494   -1.4224    4.3218 C   0  0  0  0  0
    5.3233   -1.3502    2.8285 C   0  0  0  0  0
    6.4810   -1.8795    1.9819 C   0  0  0  0  0
    6.1529   -1.8109    0.4910 C   0  0  0  0  0
    7.2330   -2.3617   -0.3030 N   0  0  0  0  0
    7.6578   -3.6654   -0.3442 C   0  0  0  0  0
    7.0465   -4.7696   -0.1588 N   0  0  0  0  0
    5.6337   -4.9314    0.1179 C   0  0  0  0  0
    4.8297   -4.8324   -1.1758 C   0  0  0  0  0
    3.3392   -5.0494   -0.9179 C   0  0  0  0  0
    2.5550   -5.0099   -2.1807 C   0  0  0  0  0
    2.1830   -5.9996   -3.0654 C   0  0  0  0  0
    1.4538   -5.4805   -4.1033 N   0  0  0  0  0
    1.3806   -4.1921   -3.8653 C   0  0  0  0  0
    2.0310   -3.8578   -2.7122 N   0  0  0  0  0
    9.0012   -3.7615   -0.6868 N   0  0  0  0  0
    9.8259   -4.8454   -0.8718 C   0  0  0  0  0
   10.9493   -4.7132   -1.3490 O   0  0  0  0  0
    9.3497   -6.0478   -0.4943 N   0  0  0  0  0
    1.4635    0.2342    7.3013 H   0  0  0  0  0
    3.1692    1.8676    6.5438 H   0  0  0  0  0
    5.0903    1.1197    5.1842 H   0  0  0  0  0
    3.5971   -2.9260    5.3331 H   0  0  0  0  0
    1.6831   -2.1597    6.6913 H   0  0  0  0  0
    5.9151   -2.4494    4.6031 H   0  0  0  0  0
    6.5318   -0.8101    4.5466 H   0  0  0  0  0
    5.1024   -0.3134    2.5448 H   0  0  0  0  0
    4.4195   -1.9353    2.6154 H   0  0  0  0  0
    6.7045   -2.9119    2.2760 H   0  0  0  0  0
    7.3874   -1.2952    2.1844 H   0  0  0  0  0
    6.0306   -0.7586    0.2053 H   0  0  0  0  0
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    7.9705   -1.6797   -0.4308 H   0  0  0  0  0
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    5.4971   -5.9353    0.5387 H   0  0  0  0  0
    5.1996   -5.5792   -1.8909 H   0  0  0  0  0
    4.9886   -3.8552   -1.6483 H   0  0  0  0  0
    2.9659   -4.2846   -0.2255 H   0  0  0  0  0
    3.1836   -6.0192   -0.4291 H   0  0  0  0  0
    2.4032   -7.0582   -3.0102 H   0  0  0  0  0
    0.8775   -3.4609   -4.4835 H   0  0  0  0  0
    2.1103   -2.9265   -2.3286 H   0  0  0  0  0
    9.4714   -2.9162   -0.9593 H   0  0  0  0  0
    8.3420   -6.1088   -0.3641 H   0  0  0  0  0
    9.8639   -6.8713   -0.7656 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 22  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
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 15 16  1  0  0  0
 15 42  1  0  0  0
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 16 17  1  0  0  0
 16 44  1  0  0  0
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 17 21  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
 20 21  1  0  0  0
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 21 48  1  0  0  0
 22 23  1  0  0  0
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 23 25  1  0  0  0
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 25 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1078746

>  <PubChem CID>
44482300

>  <Formula>
C18H26N6O

>  <Molecular Weight>
342.447000

>  <IUPAC Name>
[N'-[3-(1H-imidazol-5-yl)propyl]-N-(4-phenylbutyl)carbamimidoyl]urea

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCCNC(=NCCCC2=CN=CN2)NC(=O)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCCCNC(=NCCCC2=CN=CN2)NC(=O)N

>  <InChI Std. ID>
InChI=1S/C18H26N6O/c19-17(25)24-18(22-12-6-10-16-13-20-14-23-16)21-11-5-4-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H,20,23)(H4,19,21,22,24,25)

>  <InChI Key>
BIXSTJUYDSCGLQ-UHFFFAOYSA-N

