
 CHEMBL175711

 60 63  0  0  0  0  0  0  0  0999 V2000
    3.2326   -1.4356   -1.5916 C   0  0  0  0  0
    2.5535   -0.1921   -1.7164 O   0  0  0  0  0
    3.1296    0.8770   -1.0819 C   0  0  0  0  0
    2.2472    1.9264   -0.8141 C   0  0  0  0  0
    2.6970    3.0915   -0.1971 C   0  0  0  0  0
    4.0408    3.2172    0.1538 C   0  0  0  0  0
    4.9508    2.1777   -0.1027 C   0  0  0  0  0
    4.4801    1.0145   -0.7368 C   0  0  0  0  0
    5.3675    0.0775   -1.1103 F   0  0  0  0  0
    6.3297    2.3249    0.2781 N   0  0  0  0  0
    6.9837    3.4999   -0.0674 C   0  0  0  0  0
    6.4832    4.3625   -0.7965 O   0  0  0  0  0
    8.2637    3.6578    0.4235 N   0  0  0  0  0
    8.8895    2.7380    1.2318 C   0  0  0  0  0
    9.9375    3.0047    1.8236 O   0  0  0  0  0
    8.2630    1.5166    1.3537 N   0  0  0  0  0
    6.9563    1.2866    0.9586 C   0  0  0  0  0
    6.3871    0.2359    1.2751 O   0  0  0  0  0
    8.9882    0.4300    2.0278 C   0  0  0  0  0
    9.6536   -0.5447    1.0139 C   0  0  0  0  0
   10.6510    0.1397    0.0893 C   0  0  0  0  0
   11.7716    0.8231    0.5913 C   0  0  0  0  0
   12.6555    1.4776   -0.2683 C   0  0  0  0  0
   12.4409    1.4466   -1.6433 C   0  0  0  0  0
   11.3447    0.7593   -2.1595 C   0  0  0  0  0
   10.4560    0.1087   -1.3002 C   0  0  0  0  0
   10.2985   -1.6741    1.7017 N   0  0  0  0  0
    8.9687    4.8961    0.1227 C   0  0  0  0  0
    8.7112    6.0790    1.0463 C   0  0  0  0  0
    9.3154    7.3380    0.7833 C   0  0  0  0  0
    9.0693    8.4213    1.6586 C   0  0  0  0  0
    8.2514    8.2796    2.7756 C   0  0  0  0  0
    7.6619    7.0513    3.0358 C   0  0  0  0  0
    7.8903    5.9739    2.1827 C   0  0  0  0  0
    7.2813    4.8202    2.4926 F   0  0  0  0  0
   10.2260    7.6243   -0.3977 C   0  0  0  0  0
    9.7127    8.5848   -1.2162 F   0  0  0  0  0
   11.4444    8.0892   -0.0016 F   0  0  0  0  0
   10.4877    6.5600   -1.2009 F   0  0  0  0  0
    2.5506   -2.2196   -1.9355 H   0  0  0  0  0
    3.4890   -1.6520   -0.5492 H   0  0  0  0  0
    4.1164   -1.4663   -2.2364 H   0  0  0  0  0
    1.1994    1.8337   -1.0918 H   0  0  0  0  0
    2.0019    3.9014    0.0099 H   0  0  0  0  0
    4.3654    4.1330    0.6460 H   0  0  0  0  0
    8.2850   -0.1300    2.6570 H   0  0  0  0  0
    9.7392    0.8454    2.7099 H   0  0  0  0  0
    8.8507   -0.9726    0.4000 H   0  0  0  0  0
   11.9523    0.8813    1.6628 H   0  0  0  0  0
   13.5056    2.0187    0.1388 H   0  0  0  0  0
   13.1288    1.9583   -2.3120 H   0  0  0  0  0
   11.1804    0.7311   -3.2334 H   0  0  0  0  0
    9.6052   -0.4199   -1.7267 H   0  0  0  0  0
   11.0860   -1.3329    2.2507 H   0  0  0  0  0
   10.7050   -2.2881    0.9949 H   0  0  0  0  0
    8.6957    5.1923   -0.8969 H   0  0  0  0  0
   10.0456    4.6878    0.1288 H   0  0  0  0  0
    9.5276    9.3917    1.4620 H   0  0  0  0  0
    8.0761    9.1229    3.4384 H   0  0  0  0  0
    7.0207    6.9181    3.9022 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  5  6  2  0  0  0
  5 44  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 27  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
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 36 39  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL175711

>  <PubChem CID>
44387977

>  <Formula>
C26H21F5N4O4

>  <Molecular Weight>
548.470000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=CC=CC(=C1F)N2C(=O)N(C(=O)N(C2=O)CC(C3=CC=CC=C3)N)CC4=C(C=CC=C4F)C(F)(F)F

>  <Isomeric SMILES>
COC1=CC=CC(=C1F)N2C(=O)N(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/C26H21F5N4O4/c1-39-21-12-6-11-20(22(21)28)35-24(37)33(13-16-17(26(29,30)31)9-5-10-18(16)27)23(36)34(25(35)38)14-19(32)15-7-3-2-4-8-15/h2-12,19H,13-14,32H2,1H3/t19-/m0/s1

>  <InChI Key>
AVTHMVNRODCACK-IBGZPJMESA-N

