
 CHEMBL262198

 58 59  0  0  0  0  0  0  0  0999 V2000
    4.0557   -0.1569    0.2870 C   0  0  0  0  0
    4.0948    1.1655    1.0454 C   0  0  0  0  0
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   -0.2573    0.7306   -0.7072 C   0  0  0  0  0
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    4.5978   -0.9222    0.8524 H   0  0  0  0  0
    4.5339   -0.0809   -0.6943 H   0  0  0  0  0
    3.0297   -0.5095    0.1516 H   0  0  0  0  0
    5.1437    1.4587    1.1849 H   0  0  0  0  0
    3.6806    0.9788    2.0442 H   0  0  0  0  0
    4.5079    3.7528    1.3748 H   0  0  0  0  0
    3.0752    3.2492    2.2761 H   0  0  0  0  0
    2.9457    5.5451    1.2813 H   0  0  0  0  0
    1.5876    4.4895    0.8843 H   0  0  0  0  0
    3.5189    1.7482   -1.5902 H   0  0  0  0  0
    4.9488    2.5578   -0.9375 H   0  0  0  0  0
    3.1944    3.7887   -5.4756 H   0  0  0  0  0
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    4.1713    0.0647   -6.9324 H   0  0  0  0  0
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    4.6638    1.6328  -10.8962 H   0  0  0  0  0
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    5.4417    4.1495   -7.5064 H   0  0  0  0  0
    0.4626    5.6928   -1.7070 H   0  0  0  0  0
   -0.1620    7.9880   -2.3860 H   0  0  0  0  0
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    1.4706    1.4787   -0.1596 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
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  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
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  4 38  1  0  0  0
  5  6  1  0  0  0
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  5 40  1  0  0  0
  6  7  2  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
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  8 42  1  0  0  0
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 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL262198

>  <PubChem CID>
14182220

>  <Formula>
C24H27NO6

>  <Molecular Weight>
425.481000

>  <IUPAC Name>
oxalic acid;2-phenylethyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCN1CCC(=C(C1)C(=O)OCCC2=CC=CC=C2)C3=CC=CC=C3.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CCN1CCC(=C(C1)C(=O)OCCC2=CC=CC=C2)C3=CC=CC=C3.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C22H25NO2.C2H2O4/c1-2-23-15-13-20(19-11-7-4-8-12-19)21(17-23)22(24)25-16-14-18-9-5-3-6-10-18;3-1(4)2(5)6/h3-12H,2,13-17H2,1H3;(H,3,4)(H,5,6)

>  <InChI Key>
BINQUROWAKHZJG-UHFFFAOYSA-N

