
 CHEMBL1946781

 64 66  0  0  0  0  0  0  0  0999 V2000
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    1.5529   -1.3465    1.5143 H   0  0  0  0  0
    3.0172   -2.3069   -0.2479 H   0  0  0  0  0
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    3.3471   -4.7446   -0.1957 H   0  0  0  0  0
    1.8439   -5.0039   -1.1180 H   0  0  0  0  0
    2.3168   -6.0015    1.7334 H   0  0  0  0  0
    2.5791   -6.9854    0.2574 H   0  0  0  0  0
   -1.4504   -7.7848   -0.1133 H   0  0  0  0  0
   -2.2520   -9.9508    0.7858 H   0  0  0  0  0
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    2.1730   -0.1170   -1.9555 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
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  1 37  1  0  0  0
  2  3  1  0  0  0
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  2 39  1  0  0  0
  3  4  1  0  0  0
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  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1946781

>  <PubChem CID>
56946574

>  <Formula>
C28H29NO6

>  <Molecular Weight>
475.541000

>  <IUPAC Name>
oxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(C(=O)C1CNCCOC2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
C1CC(C(=O)C1CNCCOC2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C26H27NO2.C2H2O4/c28-25-21(20-27-18-19-29-24-14-8-3-9-15-24)16-17-26(25,22-10-4-1-5-11-22)23-12-6-2-7-13-23;3-1(4)2(5)6/h1-15,21,27H,16-20H2;(H,3,4)(H,5,6)

>  <InChI Key>
CFZKQWGVQRAOPG-UHFFFAOYSA-N

