
 CHEMBL3806098

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.7540   -0.4598    0.6850 C   0  0  0  0  0
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    6.9175   -6.5074   -5.1898 C   0  0  0  0  0
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    5.5055   -2.0761    0.5041 C   0  0  0  0  0
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    3.2060   -0.0814   -0.2378 H   0  0  0  0  0
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    4.5812    0.1235    1.7260 H   0  0  0  0  0
    4.7364   -2.4904    2.4303 H   0  0  0  0  0
    3.4398   -3.6162    0.2441 H   0  0  0  0  0
    2.7268   -3.4053    1.8361 H   0  0  0  0  0
    1.2365   -1.9229    1.1185 H   0  0  0  0  0
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    6.2765   -7.2840   -5.5998 H   0  0  0  0  0
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    8.5412   -2.8818   -0.3230 H   0  0  0  0  0
    6.9808   -3.0947    1.6666 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
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  3 31  1  0  0  0
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  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3806098

>  <PubChem CID>
127051986

>  <Formula>
C20H26N6

>  <Molecular Weight>
350.470000

>  <IUPAC Name>
1-cyano-2-[[(1S,3S)-3-(1H-imidazol-5-yl)cyclopentyl]methyl]-3-(3-phenylpropyl)guanidine

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC(CC1CN=C(NCCCC2=CC=CC=C2)NC#N)C3=CN=CN3

>  <Isomeric SMILES>
C1C[C@@H](C[C@H]1CN=C(NCCCC2=CC=CC=C2)NC#N)C3=CN=CN3

>  <InChI Std. ID>
InChI=1S/C20H26N6/c21-14-25-20(23-10-4-7-16-5-2-1-3-6-16)24-12-17-8-9-18(11-17)19-13-22-15-26-19/h1-3,5-6,13,15,17-18H,4,7-12H2,(H,22,26)(H2,23,24,25)/t17-,18-/m0/s1

>  <InChI Key>
CKOTYYLRRLWBGH-ROUUACIJSA-N

