
 CHEMBL2042553

 53 54  0  0  0  0  0  0  0  0999 V2000
    2.3634    1.9574   -3.0205 C   0  0  0  0  0
    2.8024    2.4022   -1.6949 N   0  0  0  0  0
    2.3992    1.4260   -0.6840 C   0  0  0  0  0
    4.2665    2.6411   -1.6977 C   0  0  0  0  0
    4.8531    3.2349   -0.3862 C   0  0  0  0  0
    6.3741    3.4044   -0.4450 C   0  0  0  0  0
    6.8079    4.3902   -1.3798 O   0  0  0  0  0
    5.8730    5.4667   -1.5443 C   0  0  0  0  0
    4.8599    5.6921   -0.3732 C   0  0  0  0  0
    4.1932    4.4528   -0.0222 O   0  0  0  0  0
    3.7833    6.6737   -0.8977 C   0  0  0  0  0
    2.4477    6.2711   -1.0806 C   0  0  0  0  0
    1.4928    7.1516   -1.5940 C   0  0  0  0  0
    1.8536    8.4502   -1.9402 C   0  0  0  0  0
    3.1682    8.8732   -1.7663 C   0  0  0  0  0
    4.1233    7.9958   -1.2472 C   0  0  0  0  0
    5.4737    6.2372    0.9361 C   0  0  0  0  0
    6.7136    6.8983    0.9861 C   0  0  0  0  0
    7.2041    7.4254    2.1865 C   0  0  0  0  0
    6.4715    7.2948    3.3628 C   0  0  0  0  0
    5.2452    6.6397    3.3417 C   0  0  0  0  0
    4.7495    6.1242    2.1417 C   0  0  0  0  0
   -0.3663   -1.4610    0.8068 C   0  0  0  0  0
   -0.2221   -1.8538   -0.3324 O   0  0  0  0  0
   -1.3761   -0.3628    1.2655 C   0  0  0  0  0
   -1.5016    0.0495    2.4024 O   0  0  0  0  0
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    0.3624   -1.9500    1.8210 O   0  0  0  0  0
    2.5972    2.7126   -3.7793 H   0  0  0  0  0
    1.2759    1.8224   -3.0428 H   0  0  0  0  0
    2.8339    1.0124   -3.3154 H   0  0  0  0  0
    1.3255    1.2152   -0.7547 H   0  0  0  0  0
    2.5594    1.8156    0.3258 H   0  0  0  0  0
    2.9399    0.4786   -0.7862 H   0  0  0  0  0
    4.4712    3.3336   -2.5196 H   0  0  0  0  0
    4.7950    1.7083   -1.9339 H   0  0  0  0  0
    4.6495    2.5270    0.4248 H   0  0  0  0  0
    6.8591    2.4588   -0.7093 H   0  0  0  0  0
    6.7575    3.6954    0.5393 H   0  0  0  0  0
    6.4560    6.3658   -1.7712 H   0  0  0  0  0
    5.3270    5.2527   -2.4706 H   0  0  0  0  0
    2.1352    5.2582   -0.8304 H   0  0  0  0  0
    0.4676    6.8160   -1.7260 H   0  0  0  0  0
    1.1105    9.1320   -2.3439 H   0  0  0  0  0
    3.4524    9.8873   -2.0342 H   0  0  0  0  0
    5.1407    8.3590   -1.1192 H   0  0  0  0  0
    7.3222    7.0301    0.0965 H   0  0  0  0  0
    8.1596    7.9441    2.1995 H   0  0  0  0  0
    6.8538    7.7065    4.2930 H   0  0  0  0  0
    4.6662    6.5354    4.2555 H   0  0  0  0  0
    3.7780    5.6308    2.1458 H   0  0  0  0  0
   -2.6967    0.7807    0.6647 H   0  0  0  0  0
    0.9358   -2.6263    1.4073 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  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
  9 11  1  0  0  0
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 13 14  2  0  0  0
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 15 16  2  0  0  0
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 17 22  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
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 21 22  2  0  0  0
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 28 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2042553

>  <PubChem CID>
70683998

>  <Formula>
C21H25NO6

>  <Molecular Weight>
387.432000

>  <IUPAC Name>
1-[(2S)-6,6-diphenyl-1,4-dioxan-2-yl]-N,N-dimethylmethanamine;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(C)CC1COCC(O1)(C2=CC=CC=C2)C3=CC=CC=C3.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CN(C)C[C@H]1COCC(O1)(C2=CC=CC=C2)C3=CC=CC=C3.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C19H23NO2.C2H2O4/c1-20(2)13-18-14-21-15-19(22-18,16-9-5-3-6-10-16)17-11-7-4-8-12-17;3-1(4)2(5)6/h3-12,18H,13-15H2,1-2H3;(H,3,4)(H,5,6)/t18-;/m0./s1

>  <InChI Key>
BLGKQVFOHFETTH-FERBBOLQSA-N

