
 CHEMBL2113012

 58 61  0  0  0  0  0  0  0  0999 V2000
    2.6218    5.9012    0.2788 C   0  0  0  0  0
    2.3937    4.7595    1.0968 O   0  0  0  0  0
    3.1379    3.6438    0.8249 C   0  0  0  0  0
    2.7781    2.5189    1.5611 C   0  0  0  0  0
    3.4531    1.3188    1.3744 C   0  0  0  0  0
    4.5124    1.2445    0.4635 C   0  0  0  0  0
    4.9162    2.3654   -0.2857 C   0  0  0  0  0
    4.1903    3.5559   -0.0975 C   0  0  0  0  0
    6.0120    2.2877   -1.2302 N   0  0  0  0  0
    6.6006    1.0076   -1.5097 C   0  0  0  0  0
    7.2471    0.9201   -2.7842 N   0  0  0  0  0
    7.9039    2.0126   -3.2900 C   0  0  0  0  0
    8.5973    1.9373   -4.3058 O   0  0  0  0  0
    7.7083    3.1997   -2.6077 N   0  0  0  0  0
    6.7492    3.4037   -1.6172 C   0  0  0  0  0
    6.5960    4.5237   -1.1289 O   0  0  0  0  0
    8.4623    4.3801   -3.0537 C   0  0  0  0  0
    9.5919    4.7889   -2.0698 C   0  0  0  0  0
   10.7395    3.7863   -2.0655 C   0  0  0  0  0
   11.7521    3.8018   -3.0399 C   0  0  0  0  0
   12.7917    2.8702   -3.0066 C   0  0  0  0  0
   12.8245    1.8950   -2.0136 C   0  0  0  0  0
   11.8178    1.8505   -1.0524 C   0  0  0  0  0
   10.7848    2.7902   -1.0758 C   0  0  0  0  0
   10.0707    6.1557   -2.3492 N   0  0  0  0  0
    7.5390   -0.4122   -3.3135 C   0  0  0  0  0
    8.5965   -1.1456   -2.5320 C   0  0  0  0  0
    8.2788   -1.8434   -1.3643 C   0  0  0  0  0
    9.2544   -2.4854   -0.6025 C   0  0  0  0  0
   10.5851   -2.4471   -1.0114 C   0  0  0  0  0
   10.9229   -1.7721   -2.1829 C   0  0  0  0  0
    9.9335   -1.1321   -2.9296 C   0  0  0  0  0
   10.2927   -0.5113   -4.0602 F   0  0  0  0  0
    7.0074   -1.8860   -0.9395 F   0  0  0  0  0
    1.9439    6.6922    0.6139 H   0  0  0  0  0
    2.3871    5.6827   -0.7685 H   0  0  0  0  0
    3.6453    6.2747    0.3879 H   0  0  0  0  0
    1.9627    2.5791    2.2776 H   0  0  0  0  0
    3.1608    0.4398    1.9442 H   0  0  0  0  0
    5.0131    0.2851    0.3912 H   0  0  0  0  0
    4.4342    4.4315   -0.6877 H   0  0  0  0  0
    5.8167    0.2455   -1.5249 H   0  0  0  0  0
    7.3342    0.7937   -0.7236 H   0  0  0  0  0
    7.7482    5.2094   -3.1498 H   0  0  0  0  0
    8.8763    4.2212   -4.0566 H   0  0  0  0  0
    9.1812    4.8310   -1.0537 H   0  0  0  0  0
   11.7457    4.5362   -3.8408 H   0  0  0  0  0
   13.5720    2.9028   -3.7629 H   0  0  0  0  0
   13.6311    1.1677   -1.9949 H   0  0  0  0  0
   11.8363    1.0829   -0.2837 H   0  0  0  0  0
   10.0098    2.7387   -0.3141 H   0  0  0  0  0
   10.4243    6.2132   -3.3005 H   0  0  0  0  0
   10.8569    6.3538   -1.7311 H   0  0  0  0  0
    7.8394   -0.3388   -4.3660 H   0  0  0  0  0
    6.6064   -0.9901   -3.3153 H   0  0  0  0  0
    8.9691   -3.0082    0.3057 H   0  0  0  0  0
   11.3540   -2.9427   -0.4241 H   0  0  0  0  0
   11.9529   -1.7350   -2.5256 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 41  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
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 12 13  2  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
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 31 58  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113012

>  <PubChem CID>
71459935

>  <Formula>
C25H24F2N4O3

>  <Molecular Weight>
466.489000

>  <IUPAC Name>
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-1,3,5-triazinane-2,4-dione

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC(=C1)N2CN(C(=O)N(C2=O)CC(C3=CC=CC=C3)N)CC4=C(C=CC=C4F)F

>  <Isomeric SMILES>
COC1=CC=CC(=C1)N2CN(C(=O)N(C2=O)C[C@@H](C3=CC=CC=C3)N)CC4=C(C=CC=C4F)F

>  <InChI Std. ID>
InChI=1S/C25H24F2N4O3/c1-34-19-10-5-9-18(13-19)31-16-29(14-20-21(26)11-6-12-22(20)27)24(32)30(25(31)33)15-23(28)17-7-3-2-4-8-17/h2-13,23H,14-16,28H2,1H3/t23-/m0/s1

>  <InChI Key>
AQRXSPRQFWKMBM-QHCPKHFHSA-N

