
 CHEMBL3288350

 49 51  0  0  0  0  0  0  0  0999 V2000
    2.1240   -0.3832    2.9839 C   0  0  0  0  0
    2.9176    0.0474    1.7762 C   0  0  0  0  0
    3.0070   -0.7524    0.6065 C   0  0  0  0  0
    3.7649   -0.2642   -0.4927 C   0  0  0  0  0
    4.4212    0.9750   -0.3998 C   0  0  0  0  0
    4.3122    1.7532    0.7464 C   0  0  0  0  0
    3.5591    1.2976    1.8226 C   0  0  0  0  0
    3.9255   -1.0510   -1.7697 C   0  0  0  0  0
    2.3304   -2.0658    0.5262 C   0  0  0  0  0
    3.0756   -3.2545    0.4500 C   0  0  0  0  0
    2.4519   -4.5035    0.2989 C   0  0  0  0  0
    1.0544   -4.5681    0.2967 C   0  0  0  0  0
    0.2970   -3.4016    0.3957 C   0  0  0  0  0
    0.9308   -2.1604    0.4925 C   0  0  0  0  0
    3.2838   -5.7537    0.1449 C   0  0  0  0  0
    3.7444   -6.2016    1.4113 O   0  0  0  0  0
    3.0302   -7.2415    1.9552 C   0  0  0  0  0
    3.2874   -7.4712    3.2499 N   0  0  0  0  0
    2.6470   -8.5125    3.8089 C   0  0  0  0  0
    1.7778   -9.3366    3.1236 C   0  0  0  0  0
    1.6060   -9.0171    1.7926 C   0  0  0  0  0
    2.2150   -7.9806    1.1856 N   0  0  0  0  0
    1.1046  -10.5076    3.7671 C   0  0  0  0  0
    1.9825  -11.7507    3.7443 C   0  0  0  0  0
    1.2700  -12.8829    4.4203 C   0  0  0  0  0
    1.2686  -13.1179    5.6155 O   0  0  0  0  0
    0.5446  -13.6252    3.5655 O   0  0  0  0  0
    1.0548   -0.2320    2.8059 H   0  0  0  0  0
    2.4019    0.2007    3.8686 H   0  0  0  0  0
    2.3135   -1.4326    3.2295 H   0  0  0  0  0
    5.0183    1.3434   -1.2310 H   0  0  0  0  0
    4.8145    2.7152    0.8014 H   0  0  0  0  0
    3.4812    1.9216    2.7102 H   0  0  0  0  0
    2.9733   -1.4842   -2.0915 H   0  0  0  0  0
    4.6654   -1.8458   -1.6326 H   0  0  0  0  0
    4.2693   -0.4104   -2.5891 H   0  0  0  0  0
    4.1635   -3.2038    0.4895 H   0  0  0  0  0
    0.5498   -5.5285    0.2111 H   0  0  0  0  0
   -0.7882   -3.4557    0.3869 H   0  0  0  0  0
    0.3245   -1.2584    0.5422 H   0  0  0  0  0
    4.1744   -5.5029   -0.4461 H   0  0  0  0  0
    2.7618   -6.5049   -0.4602 H   0  0  0  0  0
    2.8692   -8.6704    4.8611 H   0  0  0  0  0
    0.9570   -9.6040    1.1480 H   0  0  0  0  0
    0.1510  -10.7079    3.2613 H   0  0  0  0  0
    0.8364  -10.2501    4.8003 H   0  0  0  0  0
    2.9322  -11.5865    4.2658 H   0  0  0  0  0
    2.2418  -12.0451    2.7194 H   0  0  0  0  0
    0.1267  -14.3089    4.1318 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
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3288350

>  <PubChem CID>
90644292

>  <Formula>
C22H22N2O3

>  <Molecular Weight>
362.429000

>  <IUPAC Name>
3-[2-[[3-(2,6-dimethylphenyl)phenyl]methoxy]pyrimidin-5-yl]propanoic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C2=CC(=CC=C2)COC3=NC=C(C=N3)CCC(=O)O

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C2=CC(=CC=C2)COC3=NC=C(C=N3)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H22N2O3/c1-15-5-3-6-16(2)21(15)19-8-4-7-17(11-19)14-27-22-23-12-18(13-24-22)9-10-20(25)26/h3-8,11-13H,9-10,14H2,1-2H3,(H,25,26)

>  <InChI Key>
BZEUQTZFFNFICD-UHFFFAOYSA-N

