
 CHEMBL74554

 43 45  0  0  0  0  0  0  0  0999 V2000
   -1.4538   -0.1834    0.5623 C   0  0  0  0  0
   -0.7751    0.2617   -0.5709 C   0  0  0  0  0
    0.6204    0.2674   -0.5934 C   0  0  0  0  0
    1.3491   -0.1674    0.5212 C   0  0  0  0  0
    0.6574   -0.6202    1.6528 C   0  0  0  0  0
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    2.8575   -0.1723    0.4953 C   0  0  0  0  0
    3.4205   -1.4938   -0.0329 C   0  0  0  0  0
    4.8810   -1.4354    0.0438 N   0  0  0  0  0
    5.5408   -2.4512   -0.3894 C   0  0  0  0  0
    5.0583   -3.6165   -0.8988 N   0  0  0  0  0
    6.9101   -2.4493   -0.3257 N   0  0  0  0  0
    7.7011   -3.5587   -0.4767 N   0  0  0  0  0
    8.9110   -3.4232   -0.0364 C   0  0  0  0  0
    9.8304   -4.5380   -0.1229 C   0  0  0  0  0
    9.6049   -5.7281   -0.7895 C   0  0  0  0  0
   10.7029   -6.5275   -0.6311 N   0  0  0  0  0
   11.6474   -5.8897    0.1394 C   0  0  0  0  0
   11.1311   -4.6341    0.4682 C   0  0  0  0  0
   11.9154   -3.7757    1.2669 C   0  0  0  0  0
   13.1692   -4.2085    1.6999 C   0  0  0  0  0
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   13.8926   -3.3496    2.4771 O   0  0  0  0  0
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    3.0923   -1.6496   -1.0683 H   0  0  0  0  0
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    5.7871   -4.3259   -0.8554 H   0  0  0  0  0
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    8.7521   -6.0648   -1.3645 H   0  0  0  0  0
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   14.6411   -5.7882    1.7048 H   0  0  0  0  0
   13.2852   -7.3108    0.2996 H   0  0  0  0  0
   14.7313   -3.7779    2.7145 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
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  2  3  1  0  0  0
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  4  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL74554

>  <PubChem CID>
135412843

>  <Formula>
C18H19N5O

>  <Molecular Weight>
321.384000

>  <IUPAC Name>
1-[(E)-(5-hydroxy-1H-indol-3-yl)methylideneamino]-2-(2-phenylethyl)guanidine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CCN=C(N)NN=CC2=CNC3=C2C=C(C=C3)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCN=C(N)N/N=C/C2=CNC3=C2C=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C18H19N5O/c19-18(20-9-8-13-4-2-1-3-5-13)23-22-12-14-11-21-17-7-6-15(24)10-16(14)17/h1-7,10-12,21,24H,8-9H2,(H3,19,20,23)/b22-12+

>  <InChI Key>
CAZBUCLWDDNDES-WSDLNYQXSA-N

