
 CHEMBL115965

 65 67  0  0  0  0  0  0  0  0999 V2000
   -1.1751    0.8237    4.0181 C   0  0  0  0  0
   -0.3118    0.9548    2.7806 C   0  0  0  0  0
   -0.0775    2.1494    2.2032 C   0  0  0  0  0
    0.8160    2.1990    1.0153 C   0  0  0  0  0
    1.3284    3.2705    0.6936 O   0  0  0  0  0
    1.0320    1.0120    0.3524 N   0  0  0  0  0
    0.9803   -0.1925    1.0365 C   0  0  0  0  0
    1.5685   -1.1960    0.6259 O   0  0  0  0  0
    0.2682   -0.2020    2.2429 N   0  0  0  0  0
    0.3467   -1.4541    3.0211 C   0  0  0  0  0
   -0.2701   -2.6694    2.3816 C   0  0  0  0  0
    0.4821   -3.8407    2.2426 C   0  0  0  0  0
   -0.0543   -4.9951    1.6743 C   0  0  0  0  0
   -1.3780   -5.0014    1.2448 C   0  0  0  0  0
   -2.1530   -3.8514    1.3939 C   0  0  0  0  0
   -1.5972   -2.7022    1.9598 C   0  0  0  0  0
   -2.3783   -1.6243    2.1072 F   0  0  0  0  0
    1.7495   -3.8790    2.6793 F   0  0  0  0  0
    1.8165    1.0466   -0.8905 C   0  0  0  0  0
    1.1733    1.7733   -2.1166 C   0  0  0  0  0
   -0.2421    1.2352   -2.4275 C   0  0  0  0  0
   -0.9310    1.6915   -3.7526 C   0  0  0  0  0
   -1.3372    3.1766   -3.7224 C   0  0  0  0  0
   -0.0362    1.4395   -4.9766 C   0  0  0  0  0
   -2.2236    0.8611   -3.9219 C   0  0  0  0  0
    1.1902    3.2330   -2.0013 N   0  0  0  0  0
   -0.5754    3.4316    2.7380 C   0  0  0  0  0
   -1.8052    3.9489    2.3102 C   0  0  0  0  0
   -2.2684    5.1798    2.7832 C   0  0  0  0  0
   -1.4946    5.8843    3.7123 C   0  0  0  0  0
   -0.2625    5.3855    4.1371 C   0  0  0  0  0
    0.1992    4.1633    3.6498 C   0  0  0  0  0
   -3.4445    5.7949    2.4470 O   0  0  0  0  0
   -4.0123    5.4140    1.1979 C   0  0  0  0  0
   -2.5378    3.2251    1.4482 F   0  0  0  0  0
   -0.5521    0.6418    4.9006 H   0  0  0  0  0
   -1.8939    0.0059    3.9111 H   0  0  0  0  0
   -1.7751    1.7143    4.2272 H   0  0  0  0  0
   -0.0875   -1.3492    4.0197 H   0  0  0  0  0
    1.4176   -1.6263    3.1951 H   0  0  0  0  0
    0.5672   -5.8793    1.5755 H   0  0  0  0  0
   -1.8048   -5.8972    0.8014 H   0  0  0  0  0
   -3.1921   -3.8415    1.0740 H   0  0  0  0  0
    2.0449    0.0250   -1.2173 H   0  0  0  0  0
    2.7842    1.5118   -0.6584 H   0  0  0  0  0
    1.8228    1.5327   -2.9659 H   0  0  0  0  0
   -0.9108    1.4707   -1.5874 H   0  0  0  0  0
   -0.1704    0.1372   -2.4507 H   0  0  0  0  0
   -1.8764    3.4218   -2.8006 H   0  0  0  0  0
   -0.4738    3.8429   -3.8051 H   0  0  0  0  0
   -1.9944    3.4218   -4.5644 H   0  0  0  0  0
   -0.5638    1.6809   -5.9064 H   0  0  0  0  0
    0.2709    0.3901   -5.0325 H   0  0  0  0  0
    0.8683    2.0566   -4.9535 H   0  0  0  0  0
   -2.0004   -0.2078   -3.9986 H   0  0  0  0  0
   -2.7661    1.1503   -4.8289 H   0  0  0  0  0
   -2.8987    1.0045   -3.0707 H   0  0  0  0  0
    0.6729    3.5129   -1.1598 H   0  0  0  0  0
    2.1384    3.5462   -1.7815 H   0  0  0  0  0
   -1.8480    6.8411    4.0906 H   0  0  0  0  0
    0.3422    5.9579    4.8358 H   0  0  0  0  0
    1.1726    3.7951    3.9690 H   0  0  0  0  0
   -4.7734    6.1573    0.9403 H   0  0  0  0  0
   -4.5115    4.4440    1.2785 H   0  0  0  0  0
   -3.2657    5.4147    0.3968 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  9  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 19  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 35  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
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 30 60  1  0  0  0
 31 32  2  0  0  0
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 34 63  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL115965

>  <PubChem CID>
11363829

>  <Formula>
C26H30F3N3O3

>  <Molecular Weight>
489.539000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C26H30F3N3O3/c1-15-22(17-8-6-11-21(35-5)23(17)29)24(33)32(13-16(30)12-26(2,3)4)25(34)31(15)14-18-19(27)9-7-10-20(18)28/h6-11,16H,12-14,30H2,1-5H3/t16-/m1/s1

>  <InChI Key>
BLEIPVXIKXIBNC-MRXNPFEDSA-N

