
 CHEMBL417954

 52 54  0  0  0  0  0  0  0  0999 V2000
    0.3401    0.6842   -0.2491 C   0  0  0  0  0
   -0.9862    0.2882    0.4350 C   0  0  0  0  0
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    2.5519   -0.0759    1.7160 C   0  0  0  0  0
    3.0191   -0.7556    3.0121 C   0  0  0  0  0
    1.9122   -1.1369    3.8904 N   0  0  0  0  0
    1.4733   -2.4616    3.8660 C   0  0  0  0  0
    1.9625   -3.3356    3.1563 O   0  0  0  0  0
    0.3290   -2.7717    4.7518 C   0  0  0  0  0
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    0.2756   -0.5432    5.4593 N   0  0  0  0  0
    1.3274   -0.1457    4.6712 C   0  0  0  0  0
    1.6834    1.0301    4.6839 O   0  0  0  0  0
   -0.1315   -4.0359    4.7577 F   0  0  0  0  0
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   -1.2070   -5.2113   -1.4317 F   0  0  0  0  0
    0.1076    1.1170   -1.2326 H   0  0  0  0  0
    0.8070    1.5066    0.3038 H   0  0  0  0  0
   -1.6105    1.1849    0.3721 H   0  0  0  0  0
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    1.9480    0.7981    1.9790 H   0  0  0  0  0
    3.4317    0.2913    1.1738 H   0  0  0  0  0
    3.6636   -0.0578    3.5600 H   0  0  0  0  0
    3.6324   -1.6337    2.7724 H   0  0  0  0  0
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  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL417954

>  <PubChem CID>
44298650

>  <Formula>
C19H21F5N4O3

>  <Molecular Weight>
448.394000

>  <IUPAC Name>
5-fluoro-3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CN(CCN1CCCN2C(=O)C(=CNC2=O)F)C3=C(C=C(C=C3)F)OCC(F)(F)F

>  <Isomeric SMILES>
C1CN(CCN1CCCN2C(=O)C(=CNC2=O)F)C3=C(C=C(C=C3)F)OCC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C19H21F5N4O3/c20-13-2-3-15(16(10-13)31-12-19(22,23)24)27-8-6-26(7-9-27)4-1-5-28-17(29)14(21)11-25-18(28)30/h2-3,10-11H,1,4-9,12H2,(H,25,30)

>  <InChI Key>
BVVTZMMHKZWLED-UHFFFAOYSA-N

