
 CHEMBL371828

 44 46  0  0  0  0  0  0  0  0999 V2000
    2.4370    1.7107   -0.0423 C   0  0  0  0  0
    3.5623    0.7539   -0.2849 C   0  0  0  0  0
    4.6828    0.9772   -0.9898 C   0  0  0  0  0
    5.6805    0.0497   -1.1270 N   0  0  0  0  0
    5.6318   -1.0510   -0.4314 C   0  0  0  0  0
    4.6015   -1.3237    0.4557 N   0  0  0  0  0
    3.4447   -0.5650    0.3863 C   0  0  0  0  0
    2.3686   -0.9125    0.8692 O   0  0  0  0  0
    4.5948   -2.4154    1.4446 C   0  0  0  0  0
    4.3594   -1.9603    2.8980 C   0  0  0  0  0
    5.5137   -1.1634    3.4556 C   0  0  0  0  0
    6.6111   -1.8157    4.0338 C   0  0  0  0  0
    7.6827   -1.0804    4.5407 C   0  0  0  0  0
    7.6704    0.3112    4.4684 C   0  0  0  0  0
    6.5865    0.9690    3.8908 C   0  0  0  0  0
    5.5118    0.2360    3.3870 C   0  0  0  0  0
    6.7637   -2.0058   -0.6537 C   0  0  0  0  0
    6.5487   -3.3851   -0.7826 C   0  0  0  0  0
    7.6245   -4.2514   -1.0056 C   0  0  0  0  0
    8.9151   -3.7433   -1.1505 C   0  0  0  0  0
    9.1319   -2.3687   -1.0946 C   0  0  0  0  0
    8.0605   -1.5078   -0.8648 C   0  0  0  0  0
    8.3472   -0.1671   -0.8942 O   0  0  0  0  0
    4.9538    2.2569   -1.7382 C   0  0  0  0  0
    1.5743    1.4497   -0.6623 H   0  0  0  0  0
    2.7093    2.7488   -0.2487 H   0  0  0  0  0
    2.1276    1.6844    1.0095 H   0  0  0  0  0
    5.5353   -2.9660    1.4290 H   0  0  0  0  0
    3.7943   -3.1080    1.1561 H   0  0  0  0  0
    4.2181   -2.8515    3.5242 H   0  0  0  0  0
    3.4345   -1.3845    3.0089 H   0  0  0  0  0
    6.6367   -2.9009    4.0989 H   0  0  0  0  0
    8.5280   -1.5929    4.9914 H   0  0  0  0  0
    8.5067    0.8831    4.8617 H   0  0  0  0  0
    6.5779    2.0541    3.8332 H   0  0  0  0  0
    4.6714    0.7652    2.9439 H   0  0  0  0  0
    5.5469   -3.8019   -0.7275 H   0  0  0  0  0
    7.4550   -5.3222   -1.0810 H   0  0  0  0  0
    9.7506   -4.4151   -1.3354 H   0  0  0  0  0
   10.1284   -1.9622   -1.2509 H   0  0  0  0  0
    7.4896    0.2981   -1.0152 H   0  0  0  0  0
    4.0607    2.8662   -1.8964 H   0  0  0  0  0
    5.3591    2.0352   -2.7322 H   0  0  0  0  0
    5.6925    2.8573   -1.1962 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
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 15 35  1  0  0  0
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 17 22  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
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 21 40  1  0  0  0
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 24 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL371828

>  <PubChem CID>
135422953

>  <Formula>
C20H20N2O2

>  <Molecular Weight>
320.392000

>  <IUPAC Name>
2-(2-hydroxyphenyl)-5,6-dimethyl-3-(2-phenylethyl)pyrimidin-4-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(N=C(N(C1=O)CCC2=CC=CC=C2)C3=CC=CC=C3O)C

>  <Isomeric SMILES>
CC1=C(N=C(N(C1=O)CCC2=CC=CC=C2)C3=CC=CC=C3O)C

>  <InChI Std. ID>
InChI=1S/C20H20N2O2/c1-14-15(2)21-19(17-10-6-7-11-18(17)23)22(20(14)24)13-12-16-8-4-3-5-9-16/h3-11,23H,12-13H2,1-2H3

>  <InChI Key>
BXGMPNJZRYPCBV-UHFFFAOYSA-N

