
 CHEMBL3288348

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.4962   -0.0412    0.5649 C   0  0  0  0  0
    1.9566    0.2007    0.2780 C   0  0  0  0  0
    2.8312   -0.8438   -0.1207 C   0  0  0  0  0
    4.1911   -0.5255   -0.3866 C   0  0  0  0  0
    4.6474    0.7947   -0.2356 C   0  0  0  0  0
    3.7758    1.8097    0.1404 C   0  0  0  0  0
    2.4392    1.5167    0.3871 C   0  0  0  0  0
    5.1940   -1.5729   -0.8031 C   0  0  0  0  0
    2.3459   -2.2340   -0.2651 C   0  0  0  0  0
    2.7954   -3.2471    0.5987 C   0  0  0  0  0
    2.4182   -4.5893    0.4205 C   0  0  0  0  0
    1.5184   -4.9068   -0.6028 C   0  0  0  0  0
    1.0352   -3.9090   -1.4495 C   0  0  0  0  0
    1.4583   -2.5878   -1.2916 C   0  0  0  0  0
    2.9974   -5.6527    1.3201 C   0  0  0  0  0
    2.3885   -5.6149    2.6026 O   0  0  0  0  0
    1.4215   -6.5178    2.9113 C   0  0  0  0  0
    0.9912   -6.3972    4.1872 N   0  0  0  0  0
    0.0263   -7.2586    4.5851 C   0  0  0  0  0
   -0.5061   -8.2335    3.7528 C   0  0  0  0  0
   -0.0846   -8.3620    2.4735 N   0  0  0  0  0
    0.8800   -7.4886    2.0789 C   0  0  0  0  0
   -1.5933   -9.1554    4.2222 C   0  0  0  0  0
   -2.9470   -8.7061    3.6968 C   0  0  0  0  0
   -4.0141   -9.6245    4.2059 C   0  0  0  0  0
   -4.4059  -10.6471    3.6731 O   0  0  0  0  0
   -4.5052   -9.2364    5.3979 O   0  0  0  0  0
   -0.0606   -0.1397   -0.3721 H   0  0  0  0  0
    0.0605    0.7918    1.1280 H   0  0  0  0  0
    0.3556   -0.9388    1.1750 H   0  0  0  0  0
    5.6912    1.0396   -0.4205 H   0  0  0  0  0
    4.1381    2.8291    0.2414 H   0  0  0  0  0
    1.7700    2.3243    0.6764 H   0  0  0  0  0
    4.7781   -2.2405   -1.5642 H   0  0  0  0  0
    5.5126   -2.1566    0.0663 H   0  0  0  0  0
    6.0859   -1.1144   -1.2442 H   0  0  0  0  0
    3.4733   -2.9879    1.4119 H   0  0  0  0  0
    1.1921   -5.9309   -0.7623 H   0  0  0  0  0
    0.3387   -4.1608   -2.2454 H   0  0  0  0  0
    1.0952   -1.8284   -1.9812 H   0  0  0  0  0
    4.0617   -5.4278    1.4684 H   0  0  0  0  0
    2.9963   -6.6404    0.8471 H   0  0  0  0  0
   -0.3103   -7.1325    5.6088 H   0  0  0  0  0
    1.1826   -7.6248    1.0500 H   0  0  0  0  0
   -1.5996   -9.2074    5.3182 H   0  0  0  0  0
   -1.3710  -10.1723    3.8741 H   0  0  0  0  0
   -2.9805   -8.7166    2.6009 H   0  0  0  0  0
   -3.1807   -7.6785    4.0010 H   0  0  0  0  0
   -5.1782   -9.9177    5.6109 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 18  2  0  0  0
 17 22  1  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
 22 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>
CHEMBL3288348

>  <PubChem CID>
90644290

>  <Formula>
C22H22N2O3

>  <Molecular Weight>
362.429000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)C2=CC(=CC=C2)COC3=NC=C(N=C3)CCC(=O)O

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)C2=CC(=CC=C2)COC3=NC=C(N=C3)CCC(=O)O

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

>  <InChI Key>
HQMHKIMMZMBUTR-UHFFFAOYSA-N

