
 CHEMBL34239

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.6695    1.3847   -0.0298 C   0  0  0  0  0
   -0.8756    1.3030   -0.1063 C   0  0  0  0  0
   -1.3390    0.1347   -0.8888 N   0  0  0  0  0
   -0.6492   -1.1292   -0.5384 C   0  0  0  0  0
    0.8858   -0.9438   -0.4695 C   0  0  0  0  0
    1.3655    0.1508    0.4025 N   0  0  0  0  0
    1.1564   -0.1075    1.8333 C   0  0  0  0  0
    1.9981   -1.2629    2.3947 C   0  0  0  0  0
    3.5037   -1.1921    2.1088 C   0  0  0  0  0
    4.2465   -0.1320    2.8732 C   0  0  0  0  0
    4.1908    1.2485    2.7754 C   0  0  0  0  0
    5.0053    2.0105    3.6222 C   0  0  0  0  0
    5.8734    1.3953    4.5423 C   0  0  0  0  0
    5.9548    0.0049    4.6169 C   0  0  0  0  0
    5.1385   -0.7235    3.7706 C   0  0  0  0  0
    5.0691   -2.1761    3.5952 C   0  0  0  0  0
    5.7231   -3.0060    4.1922 O   0  0  0  0  0
    4.1372   -2.4052    2.6087 N   0  0  0  0  0
   -2.7044    0.0538   -1.2198 C   0  0  0  0  0
   -3.6121    1.1005   -0.9711 C   0  0  0  0  0
   -4.9627    1.0314   -1.3458 C   0  0  0  0  0
   -5.4530   -0.0949   -1.9908 C   0  0  0  0  0
   -4.5886   -1.1437   -2.2663 C   0  0  0  0  0
   -3.2385   -1.0615   -1.8939 C   0  0  0  0  0
    1.0483    1.6463   -1.0274 H   0  0  0  0  0
    0.9576    2.2233    0.6168 H   0  0  0  0  0
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    1.3556   -1.8938   -0.1920 H   0  0  0  0  0
    1.2497   -0.7379   -1.4856 H   0  0  0  0  0
    0.1013   -0.3092    2.0562 H   0  0  0  0  0
    1.4065    0.7960    2.4024 H   0  0  0  0  0
    1.6048   -2.2107    2.0040 H   0  0  0  0  0
    1.8288   -1.3077    3.4794 H   0  0  0  0  0
    3.7267   -1.1324    1.0379 H   0  0  0  0  0
    3.5452    1.7371    2.0521 H   0  0  0  0  0
    4.9734    3.0969    3.5632 H   0  0  0  0  0
    6.4979    2.0080    5.1874 H   0  0  0  0  0
    6.6352   -0.4920    5.3003 H   0  0  0  0  0
    3.9648   -3.3400    2.2659 H   0  0  0  0  0
   -3.3012    2.0123   -0.4729 H   0  0  0  0  0
   -5.6247    1.8676   -1.1345 H   0  0  0  0  0
   -6.4960   -0.1497   -2.2868 H   0  0  0  0  0
   -4.9513   -2.0263   -2.7855 H   0  0  0  0  0
   -2.6120   -1.8983   -2.1825 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
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 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL34239

>  <PubChem CID>
9797200

>  <Formula>
C20H23N3O

>  <Molecular Weight>
321.424000

>  <IUPAC Name>
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2,3-dihydroisoindol-1-one

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1CCC2C3=CC=CC=C3C(=O)N2)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1CCC2C3=CC=CC=C3C(=O)N2)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H23N3O/c24-20-18-9-5-4-8-17(18)19(21-20)10-11-22-12-14-23(15-13-22)16-6-2-1-3-7-16/h1-9,19H,10-15H2,(H,21,24)

>  <InChI Key>
AIKAECUQHAATGN-UHFFFAOYSA-N

