
 CHEMBL88820

 60 62  0  0  0  0  0  0  0  0999 V2000
    5.0144   -1.8292   -7.0802 C   0  0  0  0  0
    3.9193   -0.8765   -7.1378 N   0  0  0  0  0
    4.2475    0.5082   -6.8237 C   0  0  0  0  0
    2.6318   -1.3478   -7.3871 C   0  0  0  0  0
    2.3345   -2.5443   -7.3632 O   0  0  0  0  0
    1.5405   -0.3838   -7.6630 C   0  0  0  0  0
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   -1.3968   -3.3377   -1.6489 N   0  0  0  0  0
   -1.7456   -2.8014   -0.3120 C   0  0  0  0  0
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    0.5169   -7.2028    1.3976 O   0  0  0  0  0
    0.7631   -8.5903    1.1753 C   0  0  0  0  0
    5.7980   -1.5013   -7.7691 H   0  0  0  0  0
    4.6971   -2.8363   -7.3613 H   0  0  0  0  0
    5.4088   -1.8535   -6.0604 H   0  0  0  0  0
    4.6019    0.9985   -7.7339 H   0  0  0  0  0
    5.0419    0.5333   -6.0706 H   0  0  0  0  0
    3.3831    1.0426   -6.4227 H   0  0  0  0  0
    2.6117    0.6356   -9.2444 H   0  0  0  0  0
    0.8222    2.3058   -9.6309 H   0  0  0  0  0
   -1.2601    2.2265   -8.2823 H   0  0  0  0  0
   -1.5704    0.4825   -6.5675 H   0  0  0  0  0
    0.7138   -2.3340   -6.1391 H   0  0  0  0  0
    0.3217   -3.2065   -4.0007 H   0  0  0  0  0
   -1.4124   -3.0635   -4.3853 H   0  0  0  0  0
   -1.6116   -1.4227   -2.4470 H   0  0  0  0  0
    0.0440   -1.8081   -1.9952 H   0  0  0  0  0
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    0.5294   -4.0315   -1.0837 H   0  0  0  0  0
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   -0.1625   -9.1762    1.1211 H   0  0  0  0  0
    1.4285   -8.9864    1.9486 H   0  0  0  0  0
    1.2746   -8.6906    0.2127 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
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 15 16  1  0  0  0
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 19 48  1  0  0  0
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 20 23  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
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 24 54  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
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 29 30  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL88820

>  <PubChem CID>
10716502

>  <Formula>
C23H30N4O3

>  <Molecular Weight>
410.518000

>  <IUPAC Name>
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propanoylamino]-N,N-dimethylbenzamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)C(=O)C1=CC=CC=C1NC(=O)CCN2CCN(CC2)C3=CC=CC=C3OC

>  <Isomeric SMILES>
CN(C)C(=O)C1=CC=CC=C1NC(=O)CCN2CCN(CC2)C3=CC=CC=C3OC

>  <InChI Std. ID>
InChI=1S/C23H30N4O3/c1-25(2)23(29)18-8-4-5-9-19(18)24-22(28)12-13-26-14-16-27(17-15-26)20-10-6-7-11-21(20)30-3/h4-11H,12-17H2,1-3H3,(H,24,28)

>  <InChI Key>
IUHSDXDFPGLZMT-UHFFFAOYSA-N

