
 CHEMBL3287833

 50 52  0  0  0  0  0  0  0  0999 V2000
    3.0968   -1.7458    0.4178 C   0  0  0  0  0
    2.3306   -0.6048    0.0547 O   0  0  0  0  0
    2.9827    0.5982   -0.0028 C   0  0  0  0  0
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    2.7642    3.0107   -0.1894 C   0  0  0  0  0
    4.1507    3.1755   -0.1416 C   0  0  0  0  0
    4.9394    2.0342    0.0110 C   0  0  0  0  0
    4.3680    0.7579    0.0806 C   0  0  0  0  0
    4.7949    4.4207   -0.1273 N   0  0  0  0  0
    4.5092    5.4175   -0.9195 C   0  0  0  0  0
    3.5152    5.4172   -2.0232 C   0  0  0  0  0
    3.6174    4.5127   -3.0816 C   0  0  0  0  0
    2.6605    4.5356   -4.0968 C   0  0  0  0  0
    1.6136    5.4601   -4.0530 C   0  0  0  0  0
    1.5242    6.3729   -3.0010 C   0  0  0  0  0
    2.4808    6.3596   -1.9879 C   0  0  0  0  0
    5.2050    6.5811   -0.7134 N   0  0  0  0  0
    0.6672    1.6307   -0.2881 C   0  0  0  0  0
    0.2360    1.4736   -1.7523 C   0  0  0  0  0
   -1.2883    1.4161   -1.9048 C   0  0  0  0  0
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   -3.2809    2.7048   -2.2592 C   0  0  0  0  0
   -2.8139    2.2598   -3.6337 C   0  0  0  0  0
   -1.7386    1.2089   -3.3625 C   0  0  0  0  0
    3.6431   -1.5873    1.3538 H   0  0  0  0  0
    3.7743   -2.0295   -0.3934 H   0  0  0  0  0
    2.4016   -2.5754    0.5805 H   0  0  0  0  0
    2.1237    3.8858   -0.2529 H   0  0  0  0  0
    6.0172    2.1453    0.0967 H   0  0  0  0  0
    5.0362   -0.0874    0.2040 H   0  0  0  0  0
    4.4279    3.7896   -3.1106 H   0  0  0  0  0
    2.7249    3.8277   -4.9196 H   0  0  0  0  0
    0.8643    5.4672   -4.8409 H   0  0  0  0  0
    0.7063    7.0885   -2.9680 H   0  0  0  0  0
    2.4084    7.0613   -1.1601 H   0  0  0  0  0
    6.0222    6.4315   -0.1301 H   0  0  0  0  0
    5.3932    7.1407   -1.5374 H   0  0  0  0  0
    0.2147    2.5298    0.1475 H   0  0  0  0  0
    0.2874    0.7947    0.3111 H   0  0  0  0  0
    0.6735    0.5564   -2.1680 H   0  0  0  0  0
    0.6357    2.3033   -2.3503 H   0  0  0  0  0
   -1.6679    0.5732   -1.3113 H   0  0  0  0  0
   -1.3976    3.5827   -1.6854 H   0  0  0  0  0
   -2.1964    2.6957   -0.3727 H   0  0  0  0  0
   -3.9986    1.9856   -1.8475 H   0  0  0  0  0
   -3.7533    3.6911   -2.2784 H   0  0  0  0  0
   -3.6327    1.8697   -4.2451 H   0  0  0  0  0
   -2.3708    3.1081   -4.1690 H   0  0  0  0  0
   -2.1607    0.2028   -3.4759 H   0  0  0  0  0
   -0.9189    1.2986   -4.0835 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
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 19 20  1  0  0  0
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 19 41  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
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 24 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3287833

>  <PubChem CID>
90644570

>  <Formula>
C21H26N2O

>  <Molecular Weight>
322.452000

>  <IUPAC Name>
N'-[3-(2-cyclopentylethyl)-4-methoxyphenyl]benzenecarboximidamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
COC1=C(C=C(C=C1)N=C(C2=CC=CC=C2)N)CCC3CCCC3

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)N=C(C2=CC=CC=C2)N)CCC3CCCC3

>  <InChI Std. ID>
InChI=1S/C21H26N2O/c1-24-20-14-13-19(23-21(22)17-9-3-2-4-10-17)15-18(20)12-11-16-7-5-6-8-16/h2-4,9-10,13-16H,5-8,11-12H2,1H3,(H2,22,23)

>  <InChI Key>
VHZCIQRAPSGZIC-UHFFFAOYSA-N

