
 CHEMBL1078210

 45 46  0  0  0  0  0  0  0  0999 V2000
    2.6556    0.8254   -6.2077 C   0  0  0  0  0
    3.8547    1.3469   -5.7254 C   0  0  0  0  0
    4.2151    1.1550   -4.3905 C   0  0  0  0  0
    3.3753    0.4422   -3.5248 C   0  0  0  0  0
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    3.7705    0.2110   -2.0878 C   0  0  0  0  0
    4.5757   -1.0780   -1.9283 C   0  0  0  0  0
    4.9074   -1.3476   -0.4634 C   0  0  0  0  0
    5.6025   -2.6253   -0.3504 N   0  0  0  0  0
    6.8884   -2.7049   -0.4034 C   0  0  0  0  0
    7.7724   -1.6746   -0.5813 N   0  0  0  0  0
    8.9932   -1.7629   -1.3719 C   0  0  0  0  0
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    9.6594   -1.3027   -5.1255 C   0  0  0  0  0
    9.7330   -0.1217   -5.8331 C   0  0  0  0  0
    9.3658   -0.3095   -7.1393 N   0  0  0  0  0
    9.0729   -1.5850   -7.2377 C   0  0  0  0  0
    9.2365   -2.2304   -6.0454 N   0  0  0  0  0
    7.4093   -3.9621   -0.2940 N   0  0  0  0  0
    8.3257   -4.1506    0.8129 C   0  0  0  0  0
    9.0678   -4.3496    1.6803 N   0  0  0  0  0
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    8.7413   -2.0925   -8.1338 H   0  0  0  0  0
    9.0700   -3.2136   -5.8798 H   0  0  0  0  0
    6.6288   -4.6049   -0.2118 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
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  9 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1078210

>  <PubChem CID>
44481489

>  <Formula>
C17H22N6

>  <Molecular Weight>
310.405000

>  <IUPAC Name>
1-cyano-3-[3-(1H-imidazol-5-yl)propyl]-2-(3-phenylpropyl)guanidine

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCN=C(NCCCC2=CN=CN2)NC#N

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCCN=C(NCCCC2=CN=CN2)NC#N

>  <InChI Std. ID>
InChI=1S/C17H22N6/c18-13-22-17(21-11-5-9-16-12-19-14-23-16)20-10-4-8-15-6-2-1-3-7-15/h1-3,6-7,12,14H,4-5,8-11H2,(H,19,23)(H2,20,21,22)

>  <InChI Key>
AKRPXDOXNZCPCY-UHFFFAOYSA-N

