
 CHEMBL246449

 55 57  0  0  0  0  0  0  0  0999 V2000
    0.2778   -0.5638   -2.5932 C   0  0  0  0  0
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    2.1524   -7.5473   -1.5097 C   0  0  0  0  0
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    2.8484    3.0859   -1.6975 C   0  0  0  0  0
    2.5760    1.7125   -1.7144 C   0  0  0  0  0
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    0.5847   -0.4683    0.8736 H   0  0  0  0  0
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    2.9170   -0.9709   -0.3479 H   0  0  0  0  0
    2.9502   -1.0224   -2.1097 H   0  0  0  0  0
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    4.6924   -5.7017   -0.6345 H   0  0  0  0  0
    1.9684   -8.6019   -1.6626 H   0  0  0  0  0
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    0.2651  -12.3967   -4.7789 H   0  0  0  0  0
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    2.1252    5.0464   -1.1800 H   0  0  0  0  0
    3.7930    3.4545   -2.0904 H   0  0  0  0  0
    3.3377    1.0662   -2.1412 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 24  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
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 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL246449

>  <PubChem CID>
44438590

>  <Formula>
C23H26N4O2

>  <Molecular Weight>
390.487000

>  <IUPAC Name>
6-[[(1R)-2-hydroxy-1-phenylethyl]amino]-N-(2-methyl-2-phenylpropyl)pyrazine-2-carboxamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(CNC(=O)C1=CN=CC(=N1)NC(CO)C2=CC=CC=C2)C3=CC=CC=C3

>  <Isomeric SMILES>
CC(C)(CNC(=O)C1=CN=CC(=N1)N[C@@H](CO)C2=CC=CC=C2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C23H26N4O2/c1-23(2,18-11-7-4-8-12-18)16-25-22(29)19-13-24-14-21(26-19)27-20(15-28)17-9-5-3-6-10-17/h3-14,20,28H,15-16H2,1-2H3,(H,25,29)(H,26,27)/t20-/m0/s1

>  <InChI Key>
APWMAZCKKYORBO-FQEVSTJZSA-N

