
 CHEMBL53585

 58 60  0  0  0  0  0  0  0  0999 V2000
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    3.9407    2.2131   -6.5438 C   0  0  0  0  0
    4.2853    1.4680   -5.4192 C   0  0  0  0  0
    3.2384    2.0430   -0.9967 N   0  0  0  0  0
    4.5076    2.1261   -0.4627 C   0  0  0  0  0
    5.1487    1.1614   -0.0616 O   0  0  0  0  0
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    6.4956    3.5923   -0.6136 C   0  0  0  0  0
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    7.0614    7.3261   -0.1159 C   0  0  0  0  0
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    9.0090    8.6459    0.6449 C   0  0  0  0  0
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    6.4614    8.5206   -0.5346 C   0  0  0  0  0
    8.8543   11.1053    0.3041 O   0  0  0  0  0
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   10.2343    8.7559    1.2477 O   0  0  0  0  0
   10.9139    7.5618    1.6136 C   0  0  0  0  0
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    0.5102    0.0244   -1.0291 H   0  0  0  0  0
    0.6351    1.6866   -1.6370 H   0  0  0  0  0
    2.9323    0.0590   -0.4173 H   0  0  0  0  0
    2.4242    0.8909   -3.3197 H   0  0  0  0  0
    2.1726   -0.7309   -2.6834 H   0  0  0  0  0
    4.5787   -0.9238   -2.1058 H   0  0  0  0  0
    4.8941    0.6821   -2.7400 H   0  0  0  0  0
    3.8772   -1.7286   -4.3050 H   0  0  0  0  0
    5.5154   -1.0855   -4.3463 H   0  0  0  0  0
    3.5108   -1.5687   -6.6891 H   0  0  0  0  0
    3.1740    2.0792   -8.5531 H   0  0  0  0  0
    4.0507    3.2913   -6.5544 H   0  0  0  0  0
    4.6788    1.9850   -4.5490 H   0  0  0  0  0
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    8.1906    4.8898   -0.7090 H   0  0  0  0  0
    4.3819    6.7454    0.1479 H   0  0  0  0  0
    3.2916    4.5649    0.0016 H   0  0  0  0  0
    8.7880    6.5071    0.8550 H   0  0  0  0  0
    6.6128   10.6629   -0.6839 H   0  0  0  0  0
    5.4818    8.5179   -1.0066 H   0  0  0  0  0
   10.4563   12.3214   -0.0271 H   0  0  0  0  0
   10.7293   10.6476   -0.5149 H   0  0  0  0  0
   10.7142   11.1216    1.2339 H   0  0  0  0  0
   11.8969    7.8430    2.0035 H   0  0  0  0  0
   11.0760    6.9132    0.7461 H   0  0  0  0  0
   10.3790    7.0352    2.4105 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL53585

>  <PubChem CID>
14570089

>  <Formula>
C25H28N2O3

>  <Molecular Weight>
404.510000

>  <IUPAC Name>
4-(3,4-dimethoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]benzamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(CCCC1=CN=CC=C1)NC(=O)C2=CC=C(C=C2)C3=CC(=C(C=C3)OC)OC

>  <Isomeric SMILES>
C[C@H](CCCC1=CN=CC=C1)NC(=O)C2=CC=C(C=C2)C3=CC(=C(C=C3)OC)OC

>  <InChI Std. ID>
InChI=1S/C25H28N2O3/c1-18(6-4-7-19-8-5-15-26-17-19)27-25(28)21-11-9-20(10-12-21)22-13-14-23(29-2)24(16-22)30-3/h5,8-18H,4,6-7H2,1-3H3,(H,27,28)/t18-/m1/s1

>  <InChI Key>
FBADLTXGBADECK-GOSISDBHSA-N

