
 MLS000039260

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.6412   -1.1174    0.7969 C   0  0  0  0  0
    2.0139   -0.7886    0.2799 C   0  0  0  0  0
    3.1152   -1.5442    0.7202 C   0  0  0  0  0
    4.3587   -1.1406    0.2498 C   0  0  0  0  0
    4.5717   -0.0723   -0.6040 C   0  0  0  0  0
    3.4731    0.6712   -1.0478 C   0  0  0  0  0
    2.1983    0.3046   -0.5868 C   0  0  0  0  0
    5.9142    0.0701   -0.8434 N   0  0  0  0  0
    6.4624   -0.8860   -0.1193 C   0  0  0  0  0
    5.5748   -1.6826    0.5492 O   0  0  0  0  0
    7.7580   -1.1446    0.0996 N   0  0  0  0  0
    8.8325   -0.3628   -0.2089 C   0  0  0  0  0
    9.9900   -0.6421    0.3161 N   0  0  0  0  0
   11.0556    0.1891    0.0306 C   0  0  0  0  0
   10.9627    1.2526   -0.7822 C   0  0  0  0  0
    9.6649    1.5566   -1.3903 C   0  0  0  0  0
    9.5122    2.5168   -2.1351 O   0  0  0  0  0
    8.6620    0.7035   -1.0498 N   0  0  0  0  0
   12.3496   -0.1761    0.7338 C   0  0  0  0  0
   13.4048    0.7326    0.4098 O   0  0  0  0  0
   14.5968    0.4197    1.1165 C   0  0  0  0  0
   -0.1373   -0.6855    0.1596 H   0  0  0  0  0
    0.5209   -0.7212    1.8102 H   0  0  0  0  0
    0.4866   -2.2012    0.8150 H   0  0  0  0  0
    3.0136   -2.3804    1.4015 H   0  0  0  0  0
    3.6092    1.5182   -1.7113 H   0  0  0  0  0
    1.3407    0.8937   -0.9095 H   0  0  0  0  0
    7.9753   -1.8879    0.7492 H   0  0  0  0  0
   11.7859    1.9172   -1.0064 H   0  0  0  0  0
    7.7418    0.8942   -1.4272 H   0  0  0  0  0
   12.6468   -1.1892    0.4381 H   0  0  0  0  0
   12.1805   -0.1569    1.8176 H   0  0  0  0  0
   15.3712    1.1306    0.8160 H   0  0  0  0  0
   14.9357   -0.5912    0.8705 H   0  0  0  0  0
   14.4379    0.5129    2.1951 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7 27  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 11 12  1  0  0  0
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 21 35  1  0  0  0
M  END

>  <Chemical Name>
MLS000039260

>  <PubChem CID>
135449568

>  <Formula>
C14H14N4O3

>  <Molecular Weight>
286.291000

>  <IUPAC Name>
4-(methoxymethyl)-2-[(6-methyl-1,3-benzoxazol-2-yl)amino]-1H-pyrimidin-6-one

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC2=C(C=C1)N=C(O2)NC3=NC(=CC(=O)N3)COC

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N=C(O2)NC3=NC(=CC(=O)N3)COC

>  <InChI Std. ID>
InChI=1S/C14H14N4O3/c1-8-3-4-10-11(5-8)21-14(16-10)18-13-15-9(7-20-2)6-12(19)17-13/h3-6H,7H2,1-2H3,(H2,15,16,17,18,19)

>  <InChI Key>
AYNYOFBZPWQVCY-UHFFFAOYSA-N

