
 CHEMBL99833

 54 56  0  0  0  0  0  0  0  0999 V2000
    5.1543    1.7392   -1.0273 C   0  0  0  0  0
    4.6040    3.0863   -1.3995 C   0  0  0  0  0
    3.3420    3.5375   -0.9800 C   0  0  0  0  0
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    3.7616    5.5628   -2.2632 C   0  0  0  0  0
    4.9911    5.0399   -2.6007 C   0  0  0  0  0
    5.4203    3.8282   -2.1945 N   0  0  0  0  0
    2.4374    2.7111   -0.0642 C   0  0  0  0  0
    1.6635    3.5648    0.8894 C   0  0  0  0  0
    1.0442    4.2095    1.6318 N   0  0  0  0  0
    1.6116    1.7178   -0.8052 N   0  0  0  0  0
    0.6839    2.2911   -1.8005 C   0  0  0  0  0
   -0.1818    1.2069   -2.4892 C   0  0  0  0  0
   -0.8416    0.3082   -1.5370 N   0  0  0  0  0
   -0.5792    0.5889   -0.1296 C   0  0  0  0  0
    0.9337    0.7600    0.1092 C   0  0  0  0  0
   -1.5125   -0.8583   -1.8870 C   0  0  0  0  0
   -1.9102   -1.6488   -1.0319 O   0  0  0  0  0
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   -2.4146   -2.4312   -3.7316 C   0  0  0  0  0
   -1.5297   -3.6350   -3.3602 C   0  0  0  0  0
   -3.8620   -2.5056   -3.2470 C   0  0  0  0  0
   -4.3021   -3.4554   -2.3103 C   0  0  0  0  0
   -5.6369   -3.5017   -1.8992 C   0  0  0  0  0
   -6.5612   -2.5960   -2.4124 C   0  0  0  0  0
   -6.1486   -1.6415   -3.3384 C   0  0  0  0  0
   -4.8163   -1.5983   -3.7508 C   0  0  0  0  0
   -2.4690   -2.4665   -5.1797 O   0  0  0  0  0
    4.5693    0.9460   -1.5013 H   0  0  0  0  0
    5.1611    1.5989    0.0571 H   0  0  0  0  0
    6.1916    1.6403   -1.3681 H   0  0  0  0  0
    1.9579    5.2114   -1.1853 H   0  0  0  0  0
    3.4560    6.5400   -2.6195 H   0  0  0  0  0
    5.6847    5.5932   -3.2270 H   0  0  0  0  0
    3.1089    2.1287    0.5806 H   0  0  0  0  0
    1.2406    2.8069   -2.5901 H   0  0  0  0  0
    0.0218    3.0300   -1.3314 H   0  0  0  0  0
   -0.9538    1.6776   -3.1070 H   0  0  0  0  0
    0.4547    0.6021   -3.1442 H   0  0  0  0  0
   -1.1155    1.5106    0.1276 H   0  0  0  0  0
   -0.9707   -0.1991    0.5207 H   0  0  0  0  0
    1.0830    1.0098    1.1659 H   0  0  0  0  0
    1.4179   -0.2128   -0.0424 H   0  0  0  0  0
   -0.7335   -1.0939   -3.8651 H   0  0  0  0  0
   -2.2739   -0.2562   -3.7893 H   0  0  0  0  0
   -0.5420   -3.5473   -3.8290 H   0  0  0  0  0
   -1.9606   -4.5702   -3.7384 H   0  0  0  0  0
   -1.3794   -3.7441   -2.2827 H   0  0  0  0  0
   -3.6117   -4.1672   -1.8663 H   0  0  0  0  0
   -5.9514   -4.2432   -1.1695 H   0  0  0  0  0
   -7.5956   -2.6307   -2.0873 H   0  0  0  0  0
   -6.8657   -0.9293   -3.7394 H   0  0  0  0  0
   -4.5200   -0.8474   -4.4816 H   0  0  0  0  0
   -3.1654   -3.1059   -5.4158 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  3  0  0  0
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M  END

>  <Chemical Name>
CHEMBL99833

>  <PubChem CID>
10474804

>  <Formula>
C22H26N4O2

>  <Molecular Weight>
378.476000

>  <IUPAC Name>
2-[4-(3-hydroxy-3-phenylbutanoyl)piperazin-1-yl]-2-(2-methylpyridin-3-yl)acetonitrile

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C)(C3=CC=CC=C3)O

>  <Isomeric SMILES>
CC1=C(C=CC=N1)C(C#N)N2CCN(CC2)C(=O)CC(C)(C3=CC=CC=C3)O

>  <InChI Std. ID>
InChI=1S/C22H26N4O2/c1-17-19(9-6-10-24-17)20(16-23)25-11-13-26(14-12-25)21(27)15-22(2,28)18-7-4-3-5-8-18/h3-10,20,28H,11-15H2,1-2H3

>  <InChI Key>
KNNXUNISNZGBDP-UHFFFAOYSA-N

