
 CHEMBL116074

 69 72  0  0  0  0  0  0  0  0999 V2000
    0.4864    0.9344    1.7271 C   0  0  0  0  0
    1.9742    0.8675    1.4539 C   0  0  0  0  0
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    1.9558    3.3137    3.6075 C   0  0  0  0  0
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    0.1723    0.1392    2.4101 H   0  0  0  0  0
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    8.4267    1.6368   -3.4555 H   0  0  0  0  0
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    9.5543   -1.3314   -0.0515 H   0  0  0  0  0
    7.9923   -1.8025    0.6331 H   0  0  0  0  0
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    7.2649   -2.3474   -1.6867 H   0  0  0  0  0
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    2.5440    7.9693    2.1674 H   0  0  0  0  0
    0.7479    8.1481    2.1492 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 41  1  0  0  0
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  2  9  1  0  0  0
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  4  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL116074

>  <PubChem CID>
11387100

>  <Formula>
C30H30F3N3O3

>  <Molecular Weight>
537.583000

>  <IUPAC Name>
1-[(2,6-difluorophenyl)methyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)F)CC(CC3=CC=CC=C3)N(C)C)C4=C(C(=CC=C4)OC)F

>  <Isomeric SMILES>
CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)F)C[C@H](CC3=CC=CC=C3)N(C)C)C4=C(C(=CC=C4)OC)F

>  <InChI Std. ID>
InChI=1S/C30H30F3N3O3/c1-19-27(22-12-8-15-26(39-4)28(22)33)29(37)36(17-21(34(2)3)16-20-10-6-5-7-11-20)30(38)35(19)18-23-24(31)13-9-14-25(23)32/h5-15,21H,16-18H2,1-4H3/t21-/m0/s1

>  <InChI Key>
AMCFOVGLNPCZBV-NRFANRHFSA-N

