
 CHEMBL8825

 64 67  0  0  0  0  0  0  0  0999 V2000
   -1.4316    4.0122    4.4599 C   0  0  0  0  0
   -2.6928    4.1588    3.8894 C   0  0  0  0  0
   -3.1984    3.1642    3.0514 C   0  0  0  0  0
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   -0.6732    2.8716    4.1925 C   0  0  0  0  0
   -2.5766   -1.1269    0.5293 C   0  0  0  0  0
   -3.8273   -0.8403   -0.1794 N   0  0  0  0  0
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    0.5249    2.1441   -3.6092 C   0  0  0  0  0
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   -6.0754   -1.1899   -0.5001 O   0  0  0  0  0
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   -6.6241   -7.6310   -1.4585 C   0  0  0  0  0
   -7.6617   -7.9167   -2.0305 O   0  0  0  0  0
   -5.6413   -8.5416   -1.3234 O   0  0  0  0  0
   -1.0353    4.7878    5.1100 H   0  0  0  0  0
   -3.2822    5.0489    4.0919 H   0  0  0  0  0
   -4.1837    3.2995    2.6108 H   0  0  0  0  0
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   -0.2602   -1.0883    1.9075 H   0  0  0  0  0
    0.5805    0.5917    3.4775 H   0  0  0  0  0
    0.3114    2.7765    4.6447 H   0  0  0  0  0
   -2.6580   -2.0934    1.0402 H   0  0  0  0  0
   -1.7793   -1.2493   -0.2119 H   0  0  0  0  0
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   -3.8819   -2.0759   -2.8032 H   0  0  0  0  0
   -2.3926   -2.7926   -4.6325 H   0  0  0  0  0
   -0.4823   -1.3965   -5.2970 H   0  0  0  0  0
    0.8713    0.6063   -5.0525 H   0  0  0  0  0
    1.3697    2.7416   -3.9416 H   0  0  0  0  0
   -0.0504    3.5236   -2.0646 H   0  0  0  0  0
   -1.9381    2.2020   -1.3105 H   0  0  0  0  0
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   -7.1171   -1.8830    1.7605 H   0  0  0  0  0
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   -5.6106   -5.2305    2.3803 H   0  0  0  0  0
   -4.7620   -4.7724    0.9075 H   0  0  0  0  0
   -7.1581   -6.6792    1.0699 H   0  0  0  0  0
   -5.4741   -7.1520    0.9472 H   0  0  0  0  0
   -5.3299   -5.9565   -1.3025 H   0  0  0  0  0
   -7.0484   -5.5884   -1.1760 H   0  0  0  0  0
   -6.0025   -9.3411   -1.7622 H   0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3 37  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
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 11 12  1  0  0  0
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 12 24  1  0  0  0
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 15 16  1  0  0  0
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 21 22  1  0  0  0
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 22 52  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
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 30 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL8825

>  <PubChem CID>
44265374

>  <Formula>
C29H30N2O3

>  <Molecular Weight>
454.570000

>  <IUPAC Name>
6-[[naphthalen-1-ylmethyl(naphthalen-2-ylmethyl)carbamoyl]amino]hexanoic acid

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)CN(CC3=CC=CC4=CC=CC=C43)C(=O)NCCCCCC(=O)O

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)CN(CC3=CC=CC4=CC=CC=C43)C(=O)NCCCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C29H30N2O3/c32-28(33)15-2-1-7-18-30-29(34)31(20-22-16-17-23-9-3-4-11-25(23)19-22)21-26-13-8-12-24-10-5-6-14-27(24)26/h3-6,8-14,16-17,19H,1-2,7,15,18,20-21H2,(H,30,34)(H,32,33)

>  <InChI Key>
AIQVHEKDZNMUKX-UHFFFAOYSA-N

