
 CHEMBL365985

 56 59  0  0  0  0  0  0  0  0999 V2000
   -1.7768    0.0595   -0.3984 C   0  0  0  0  0
   -1.0666    0.9243   -1.2262 C   0  0  0  0  0
    0.3274    0.9854   -1.1444 C   0  0  0  0  0
    1.0332    0.1927   -0.2221 C   0  0  0  0  0
    0.2987   -0.6752    0.6005 C   0  0  0  0  0
   -1.0945   -0.7441    0.5109 C   0  0  0  0  0
    2.5096    0.2682   -0.1026 C   0  0  0  0  0
    3.1408    1.4475   -0.1619 C   0  0  0  0  0
    4.5057    1.5944   -0.0214 N   0  0  0  0  0
    5.3296    0.5100    0.2733 C   0  0  0  0  0
    6.5458    0.6279    0.4069 O   0  0  0  0  0
    4.6940   -0.7219    0.3847 N   0  0  0  0  0
    3.3615   -0.9411    0.0739 C   0  0  0  0  0
    2.8827   -2.0618   -0.0910 O   0  0  0  0  0
    5.5116   -1.8874    0.7349 C   0  0  0  0  0
    5.7025   -2.0427    2.2709 C   0  0  0  0  0
    4.3971   -2.1914    3.0409 C   0  0  0  0  0
    4.0789   -1.2821    4.0620 C   0  0  0  0  0
    2.8815   -1.3972    4.7725 C   0  0  0  0  0
    1.9876   -2.4239    4.4764 C   0  0  0  0  0
    2.2923   -3.3400    3.4736 C   0  0  0  0  0
    3.4898   -3.2281    2.7644 C   0  0  0  0  0
    6.5930   -3.1749    2.5813 N   0  0  0  0  0
    5.1250    2.8941   -0.3411 C   0  0  0  0  0
    4.6497    4.0571    0.5094 C   0  0  0  0  0
    5.2073    4.4186    1.7564 C   0  0  0  0  0
    4.6188    5.4835    2.4817 C   0  0  0  0  0
    3.5283    6.1969    1.9859 C   0  0  0  0  0
    3.0084    5.8679    0.7442 C   0  0  0  0  0
    3.5709    4.8204    0.0231 C   0  0  0  0  0
    3.0377    4.5292   -1.1736 F   0  0  0  0  0
    6.4056    3.7506    2.4013 C   0  0  0  0  0
    7.2468    4.6672    2.9664 F   0  0  0  0  0
    6.0444    2.9137    3.4118 F   0  0  0  0  0
    7.1876    3.0324    1.5626 F   0  0  0  0  0
   -2.8601    0.0063   -0.4662 H   0  0  0  0  0
   -1.5961    1.5489   -1.9413 H   0  0  0  0  0
    0.8524    1.6580   -1.8193 H   0  0  0  0  0
    0.8048   -1.3145    1.3223 H   0  0  0  0  0
   -1.6432   -1.4299    1.1511 H   0  0  0  0  0
    2.5754    2.3557   -0.3309 H   0  0  0  0  0
    6.4952   -1.7813    0.2615 H   0  0  0  0  0
    5.0700   -2.7984    0.3128 H   0  0  0  0  0
    6.2127   -1.1389    2.6274 H   0  0  0  0  0
    4.7620   -0.4721    4.3108 H   0  0  0  0  0
    2.6460   -0.6837    5.5580 H   0  0  0  0  0
    1.0543   -2.5102    5.0261 H   0  0  0  0  0
    1.5954   -4.1392    3.2341 H   0  0  0  0  0
    3.6939   -3.9468    1.9734 H   0  0  0  0  0
    6.1398   -4.0441    2.3034 H   0  0  0  0  0
    6.6931   -3.2317    3.5951 H   0  0  0  0  0
    4.8953    3.0925   -1.3976 H   0  0  0  0  0
    6.2155    2.8318   -0.3307 H   0  0  0  0  0
    5.0274    5.7660    3.4537 H   0  0  0  0  0
    3.0950    7.0091    2.5645 H   0  0  0  0  0
    2.1648    6.4129    0.3317 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6 40  1  0  0  0
  7 13  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  2  0  0  0
 29 56  1  0  0  0
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 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL365985

>  <PubChem CID>
44400121

>  <Formula>
C26H21F4N3O2

>  <Molecular Weight>
483.467000

>  <IUPAC Name>
3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-phenylpyrimidine-2,4-dione

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=CN(C(=O)N(C2=O)CC(C3=CC=CC=C3)N)CC4=C(C=CC=C4F)C(F)(F)F

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=CN(C(=O)N(C2=O)C[C@@H](C3=CC=CC=C3)N)CC4=C(C=CC=C4F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H21F4N3O2/c27-22-13-7-12-21(26(28,29)30)20(22)15-32-14-19(17-8-3-1-4-9-17)24(34)33(25(32)35)16-23(31)18-10-5-2-6-11-18/h1-14,23H,15-16,31H2/t23-/m0/s1

>  <InChI Key>
AVWXVFNJXMOFEK-QHCPKHFHSA-N

