
 CHEMBL1946783

 73 76  0  0  0  0  0  0  0  0999 V2000
    2.3361    0.8665    2.9532 C   0  0  0  0  0
    2.6963    0.6343    1.5951 O   0  0  0  0  0
    3.2977    1.6571    0.8949 C   0  0  0  0  0
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    3.8243    4.0360    0.6827 C   0  0  0  0  0
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    3.9047    1.3689   -0.3677 C   0  0  0  0  0
    4.0162    0.0675   -0.9547 N   0  0  0  0  0
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    5.5556   -2.4605   -1.4564 N   0  0  0  0  0
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    9.5011   -2.5134    4.0036 C   0  0  0  0  0
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    2.0397   -0.0943    3.3856 H   0  0  0  0  0
    1.4675    1.5308    3.0090 H   0  0  0  0  0
    3.1748    1.2514    3.5416 H   0  0  0  0  0
    2.8190    3.2176    2.3508 H   0  0  0  0  0
    3.8021    5.0423    1.0909 H   0  0  0  0  0
    4.7984    4.6156   -1.1383 H   0  0  0  0  0
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    2.8944   -1.2131    0.3010 H   0  0  0  0  0
    4.5712   -0.9259    0.8430 H   0  0  0  0  0
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    3.4885   -2.7872   -1.2993 H   0  0  0  0  0
    6.1604   -1.4713   -3.2285 H   0  0  0  0  0
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    6.6155   -1.0472   -0.2509 H   0  0  0  0  0
    7.5951   -1.9651   -1.3637 H   0  0  0  0  0
    6.3088   -3.1721    1.1544 H   0  0  0  0  0
    8.3096   -4.2260   -0.9318 H   0  0  0  0  0
    6.8808   -5.0538   -0.2873 H   0  0  0  0  0
    7.8235   -5.2006    1.9017 H   0  0  0  0  0
    9.1596   -5.6642    0.8446 H   0  0  0  0  0
   10.1584   -1.6120   -0.2089 H   0  0  0  0  0
   12.2560   -1.4941   -1.4285 H   0  0  0  0  0
   14.0253   -3.1954   -1.0825 H   0  0  0  0  0
   13.6505   -5.0490    0.5215 H   0  0  0  0  0
   11.5457   -5.2235    1.7483 H   0  0  0  0  0
    9.7826   -5.8204    3.2595 H   0  0  0  0  0
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    9.9649   -3.9032    7.0765 H   0  0  0  0  0
    9.6086   -1.6993    5.9963 H   0  0  0  0  0
    9.3757   -1.5192    3.5810 H   0  0  0  0  0
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    0.4448   -0.0787    1.3848 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1946783

>  <PubChem CID>
56946578

>  <Formula>
C31H34N2O6

>  <Molecular Weight>
530.621000

>  <IUPAC Name>
5-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2,2-diphenylcyclopentan-1-one;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3CCC(C3=O)(C4=CC=CC=C4)C5=CC=CC=C5.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3CCC(C3=O)(C4=CC=CC=C4)C5=CC=CC=C5.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C29H32N2O2.C2H2O4/c1-33-27-15-9-8-14-26(27)31-20-18-30(19-21-31)22-23-16-17-29(28(23)32,24-10-4-2-5-11-24)25-12-6-3-7-13-25;3-1(4)2(5)6/h2-15,23H,16-22H2,1H3;(H,3,4)(H,5,6)

>  <InChI Key>
APRDDCAAWFCTQQ-UHFFFAOYSA-N

