
 CHEMBL310679

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.3548    0.2069   -2.3487 C   0  0  0  0  0
    2.7242    0.0166   -0.8842 C   0  0  0  0  0
    2.9345    1.3351   -0.1774 C   0  0  0  0  0
    2.0374    1.9419    0.6197 C   0  0  0  0  0
    2.5106    3.2247    1.1953 C   0  0  0  0  0
    3.6632    3.7738    1.0059 N   0  0  0  0  0
    4.5543    3.1212    0.1965 C   0  0  0  0  0
    5.6777    3.5503   -0.0469 O   0  0  0  0  0
    4.1607    1.9297   -0.3657 N   0  0  0  0  0
    0.6920    1.4483    0.9153 C   0  0  0  0  0
    0.4761    0.5942    2.0036 C   0  0  0  0  0
   -0.8108    0.1345    2.2872 C   0  0  0  0  0
   -1.8766    0.5294    1.4866 C   0  0  0  0  0
   -1.6789    1.3753    0.4000 C   0  0  0  0  0
   -0.3910    1.8348    0.1140 C   0  0  0  0  0
   -3.1158    0.0605    1.8058 O   0  0  0  0  0
    2.2145   -0.7659   -2.8306 H   0  0  0  0  0
    3.1398    0.7423   -2.8929 H   0  0  0  0  0
    1.4221    0.7714   -2.4517 H   0  0  0  0  0
    3.6389   -0.5858   -0.8143 H   0  0  0  0  0
    1.9439   -0.5770   -0.3950 H   0  0  0  0  0
    1.7878    3.7451    1.8466 H   0  0  0  0  0
    4.8637    1.4985   -0.9519 H   0  0  0  0  0
    1.3031    0.2813    2.6373 H   0  0  0  0  0
   -0.9825   -0.5273    3.1318 H   0  0  0  0  0
   -2.5067    1.6864   -0.2296 H   0  0  0  0  0
   -0.2396    2.4971   -0.7362 H   0  0  0  0  0
   -3.7624    0.4330    1.1840 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 23  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 12 13  2  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 26  1  0  0  0
 15 27  1  0  0  0
 16 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL310679

>  <PubChem CID>
13377497

>  <Formula>
C12H12N2O2

>  <Molecular Weight>
216.240000

>  <IUPAC Name>
6-ethyl-5-(4-hydroxyphenyl)-1H-pyrimidin-2-one

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC1=C(C=NC(=O)N1)C2=CC=C(C=C2)O

>  <Isomeric SMILES>
CCC1=C(C=NC(=O)N1)C2=CC=C(C=C2)O

>  <InChI Std. ID>
InChI=1S/C12H12N2O2/c1-2-11-10(7-13-12(16)14-11)8-3-5-9(15)6-4-8/h3-7,15H,2H2,1H3,(H,13,14,16)

>  <InChI Key>
ASZKHTKIUCZDII-UHFFFAOYSA-N

