
 CHEMBL306218

 47 49  0  0  0  0  0  0  0  0999 V2000
    4.6128    0.8638   -2.1560 C   0  0  0  0  0
    3.8367   -0.4090   -2.3074 C   0  0  0  0  0
    4.3668   -1.5196   -1.7582 N   0  0  0  0  0
    3.6934   -2.6675   -1.9311 C   0  0  0  0  0
    2.5586   -2.8012   -2.6249 N   0  0  0  0  0
    2.0578   -1.6678   -3.1492 C   0  0  0  0  0
    2.6599   -0.4390   -3.0269 C   0  0  0  0  0
    4.2796   -3.8468   -1.5340 O   0  0  0  0  0
    5.1879   -3.7087   -0.4262 C   0  0  0  0  0
    4.3982   -3.7639    0.8825 C   0  0  0  0  0
    4.7500   -3.3171    1.9648 O   0  0  0  0  0
    3.1696   -4.3172    0.7795 O   0  0  0  0  0
    6.3255   -4.7975   -0.4695 C   0  0  0  0  0
    7.1905   -4.8102   -1.7692 C   0  0  0  0  0
    7.0325   -3.8938   -2.8227 C   0  0  0  0  0
    7.8397   -3.9501   -3.9637 C   0  0  0  0  0
    8.8442   -4.9057   -4.0658 C   0  0  0  0  0
    9.0385   -5.8128   -3.0302 C   0  0  0  0  0
    8.2165   -5.7715   -1.9011 C   0  0  0  0  0
    7.3056   -4.5308    0.7199 C   0  0  0  0  0
    7.4824   -5.4647    1.7586 C   0  0  0  0  0
    8.3847   -5.2250    2.7984 C   0  0  0  0  0
    9.1250   -4.0467    2.8248 C   0  0  0  0  0
    8.9663   -3.1064    1.8113 C   0  0  0  0  0
    8.0689   -3.3456    0.7677 C   0  0  0  0  0
    5.8068   -6.1422   -0.2848 O   0  0  0  0  0
    4.8557   -6.6133   -1.2285 C   0  0  0  0  0
    5.4252    0.7392   -1.4320 H   0  0  0  0  0
    3.9647    1.6706   -1.8012 H   0  0  0  0  0
    5.0530    1.1500   -3.1165 H   0  0  0  0  0
    1.1306   -1.7868   -3.7028 H   0  0  0  0  0
    2.2361    0.4487   -3.4797 H   0  0  0  0  0
    5.6732   -2.7262   -0.4395 H   0  0  0  0  0
    2.7903   -4.2260    1.6778 H   0  0  0  0  0
    6.2854   -3.1095   -2.7949 H   0  0  0  0  0
    7.6813   -3.2393   -4.7710 H   0  0  0  0  0
    9.4764   -4.9399   -4.9486 H   0  0  0  0  0
    9.8304   -6.5537   -3.0961 H   0  0  0  0  0
    8.3880   -6.4931   -1.1033 H   0  0  0  0  0
    6.9227   -6.3977    1.7675 H   0  0  0  0  0
    8.5084   -5.9625    3.5870 H   0  0  0  0  0
    9.8261   -3.8624    3.6340 H   0  0  0  0  0
    9.5451   -2.1869    1.8282 H   0  0  0  0  0
    7.9841   -2.5983   -0.0187 H   0  0  0  0  0
    4.8131   -7.7029   -1.1382 H   0  0  0  0  0
    5.1266   -6.3725   -2.2593 H   0  0  0  0  0
    3.8599   -6.2326   -0.9929 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 34  1  0  0  0
 13 26  1  0  0  0
 13 20  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 44  1  0  0  0
 26 27  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL306218

>  <PubChem CID>
5122650

>  <Formula>
C21H20N2O4

>  <Molecular Weight>
364.401000

>  <IUPAC Name>
3-methoxy-2-(4-methylpyrimidin-2-yl)oxy-3,3-diphenylpropanoic acid

>  <XlogP>
3.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC(=NC=C1)OC(C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC

>  <Isomeric SMILES>
CC1=NC(=NC=C1)OC(C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC

>  <InChI Std. ID>
InChI=1S/C21H20N2O4/c1-15-13-14-22-20(23-15)27-18(19(24)25)21(26-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14,18H,1-2H3,(H,24,25)

>  <InChI Key>
AIHUUIAJRNWVGQ-UHFFFAOYSA-N

