
 CHEMBL285066

 54 58  0  0  0  0  0  0  0  0999 V2000
   -5.1374   -6.1307    1.1191 C   0  0  0  0  0
   -5.4232   -4.9810    0.1541 C   0  0  0  0  0
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   -3.7065   -3.1868    2.8141 C   0  0  0  0  0
   -3.2900   -3.4533    3.9377 O   0  0  0  0  0
   -4.3445   -4.1003    2.0073 N   0  0  0  0  0
   -4.6992   -5.4435    2.4109 C   0  0  0  0  0
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   -5.4882    0.5484    1.5967 N   0  0  0  0  0
   -5.5770    1.9740    1.1995 C   0  0  0  0  0
   -6.0904    2.2116   -0.2397 C   0  0  0  0  0
   -7.3209    1.4454   -0.5724 N   0  0  0  0  0
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   -6.8777    0.0408    1.5118 C   0  0  0  0  0
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   -7.2120    0.2921   -4.1543 C   0  0  0  0  0
   -7.6139    1.4354   -4.8267 C   0  0  0  0  0
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   -6.0038   -6.7818    1.2665 H   0  0  0  0  0
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   -6.4451   -4.6107    0.3091 H   0  0  0  0  0
   -5.3287   -5.2736   -0.8955 H   0  0  0  0  0
   -3.4071   -4.1558    0.1596 H   0  0  0  0  0
   -3.5086   -1.0606    2.8957 H   0  0  0  0  0
   -2.4506   -1.8533    1.6838 H   0  0  0  0  0
   -5.5083   -5.3795    3.1447 H   0  0  0  0  0
   -3.8395   -5.9421    2.8702 H   0  0  0  0  0
   -4.8734   -0.0797   -0.3613 H   0  0  0  0  0
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   -4.5961    2.4506    1.3184 H   0  0  0  0  0
   -6.2378    2.4962    1.9057 H   0  0  0  0  0
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   -5.2841    1.9754   -0.9464 H   0  0  0  0  0
   -8.6283    0.0171    0.2466 H   0  0  0  0  0
   -7.2002   -0.7112   -0.4430 H   0  0  0  0  0
   -7.4908    0.5915    2.2389 H   0  0  0  0  0
   -6.9192   -1.0014    1.8530 H   0  0  0  0  0
   -6.7432   -0.6074   -2.3109 H   0  0  0  0  0
   -6.9267   -0.5990   -4.7072 H   0  0  0  0  0
   -7.6424    1.4193   -5.9137 H   0  0  0  0  0
   -8.3407    3.7439   -5.9125 H   0  0  0  0  0
   -8.9861    5.7919   -4.7154 H   0  0  0  0  0
   -9.0426    5.8139   -2.2337 H   0  0  0  0  0
   -8.4261    3.8036   -0.9643 H   0  0  0  0  0
  1 11  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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 16 17  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL285066

>  <PubChem CID>
10317515

>  <Formula>
C22H26N4O2

>  <Molecular Weight>
378.476000

>  <IUPAC Name>
2-[(4-naphthalen-1-ylpiperazin-1-yl)methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2C(=O)N(CC(=O)N2C1)CN3CCN(CC3)C4=CC=CC5=CC=CC=C54

>  <Isomeric SMILES>
C1CC2C(=O)N(CC(=O)N2C1)CN3CCN(CC3)C4=CC=CC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C22H26N4O2/c27-21-15-25(22(28)20-9-4-10-26(20)21)16-23-11-13-24(14-12-23)19-8-3-6-17-5-1-2-7-18(17)19/h1-3,5-8,20H,4,9-16H2

>  <InChI Key>
CTZWGZSINBFHFD-UHFFFAOYSA-N

