
 Centpyraquin

 51 54  0  0  0  0  0  0  0  0999 V2000
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    0.6336   -1.1705   -0.2302 C   0  0  0  0  0
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   -2.5429   -2.9783    0.8167 C   0  0  0  0  0
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   -0.3785   -3.3049   -0.9293 C   0  0  0  0  0
   -4.1816   -3.7409   -0.8359 C   0  0  0  0  0
   -4.5550   -4.8372   -1.8470 C   0  0  0  0  0
   -4.1833   -6.2579   -1.4126 C   0  0  0  0  0
   -4.7515   -6.6020   -0.0482 C   0  0  0  0  0
   -5.9697   -6.5632    0.1378 O   0  0  0  0  0
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   -3.6964   -7.7136    3.4139 C   0  0  0  0  0
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   -1.5702   -8.0607    4.3702 F   0  0  0  0  0
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   -2.3327   -0.6745   -0.9488 H   0  0  0  0  0
   -1.0943    0.9282    1.3322 H   0  0  0  0  0
   -1.4309    1.4569   -0.3242 H   0  0  0  0  0
    0.9944    2.2375   -0.1980 H   0  0  0  0  0
    3.3063    1.6256   -0.8175 H   0  0  0  0  0
    3.9306   -0.7646   -1.0564 H   0  0  0  0  0
    2.2648   -2.5249   -0.6546 H   0  0  0  0  0
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   -0.0387   -4.2131   -0.4174 H   0  0  0  0  0
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   -4.8440   -3.8621    0.0303 H   0  0  0  0  0
   -4.0846   -4.6304   -2.8162 H   0  0  0  0  0
   -5.6376   -4.7868   -2.0173 H   0  0  0  0  0
   -3.1048   -6.3977   -1.4738 H   0  0  0  0  0
   -4.6073   -6.9776   -2.1240 H   0  0  0  0  0
   -5.5526   -7.3477    2.3967 H   0  0  0  0  0
   -4.1681   -7.9855    4.3522 H   0  0  0  0  0
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   -1.9264   -6.7144    0.1108 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  1  0  0  0
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  1 28  1  0  0  0
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  2 30  1  0  0  0
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  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
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  8  9  1  0  0  0
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  9 14  1  0  0  0
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M  END

>  <Chemical Name>
Centpyraquin

>  <PubChem CID>
182600

>  <Formula>
C22H25FN2O

>  <Molecular Weight>
352.453000

>  <IUPAC Name>
4-(1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)-1-(4-fluorophenyl)butan-1-one

>  <XlogP>
4.100

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2=CC=CC=C2N3C1CN(CC3)CCCC(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CC2=CC=CC=C2N3C1CN(CC3)CCCC(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C22H25FN2O/c23-19-10-7-18(8-11-19)22(26)6-3-13-24-14-15-25-20(16-24)12-9-17-4-1-2-5-21(17)25/h1-2,4-5,7-8,10-11,20H,3,6,9,12-16H2

>  <InChI Key>
CDMKFCYALGWSEN-UHFFFAOYSA-N

