
 CHEMBL3601001

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.9135    3.3303    1.2346 C   0  0  0  0  0
    2.9727    2.3357    0.8619 C   0  0  0  0  0
    2.7929    0.9725    1.1168 C   0  0  0  0  0
    3.7700    0.0474    0.7387 C   0  0  0  0  0
    4.9441    0.4682    0.0983 C   0  0  0  0  0
    5.1195    1.8337   -0.1593 C   0  0  0  0  0
    4.1379    2.7586    0.2114 C   0  0  0  0  0
    5.9623   -0.4958   -0.2985 C   0  0  0  0  0
    5.7222   -1.8088   -0.4467 N   0  0  0  0  0
    6.9523   -2.3309   -0.8289 O   0  0  0  0  0
    7.8299   -1.2864   -0.8562 C   0  0  0  0  0
    7.2683   -0.1331   -0.5622 N   0  0  0  0  0
    9.2340   -1.5849   -1.2436 C   0  0  0  0  0
    9.4969   -2.9536   -0.9235 O   0  0  0  0  0
   10.5044   -3.5416   -1.6337 C   0  0  0  0  0
   11.6510   -2.8880   -2.0815 C   0  0  0  0  0
   12.6274   -3.5991   -2.7858 C   0  0  0  0  0
   12.4670   -4.9672   -3.0432 C   0  0  0  0  0
   11.3225   -5.6188   -2.5703 C   0  0  0  0  0
   10.3516   -4.9088   -1.8639 C   0  0  0  0  0
   13.5357   -5.7402   -3.7726 C   0  0  0  0  0
   14.5379   -6.3471   -2.8023 C   0  0  0  0  0
   15.6013   -7.0714   -3.5652 C   0  0  0  0  0
   16.6034   -6.5721   -4.0516 O   0  0  0  0  0
   15.3353   -8.3796   -3.7289 O   0  0  0  0  0
    1.2084    2.9078    1.9583 H   0  0  0  0  0
    1.3547    3.6336    0.3439 H   0  0  0  0  0
    2.3642    4.2153    1.6954 H   0  0  0  0  0
    1.8919    0.6172    1.6121 H   0  0  0  0  0
    3.6071   -1.0072    0.9537 H   0  0  0  0  0
    6.0180    2.1863   -0.6619 H   0  0  0  0  0
    4.2893    3.8125   -0.0120 H   0  0  0  0  0
    9.9153   -0.9438   -0.6733 H   0  0  0  0  0
    9.3473   -1.3893   -2.3167 H   0  0  0  0  0
   11.8218   -1.8357   -1.8788 H   0  0  0  0  0
   13.5215   -3.0794   -3.1247 H   0  0  0  0  0
   11.1805   -6.6834   -2.7432 H   0  0  0  0  0
    9.4665   -5.4235   -1.4976 H   0  0  0  0  0
   14.0440   -5.0809   -4.4883 H   0  0  0  0  0
   13.0691   -6.5256   -4.3817 H   0  0  0  0  0
   14.0573   -7.0404   -2.1017 H   0  0  0  0  0
   15.0235   -5.5789   -2.1887 H   0  0  0  0  0
   16.0948   -8.7155   -4.2504 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3601001

>  <PubChem CID>
86803193

>  <Formula>
C19H18N2O4

>  <Molecular Weight>
338.363000

>  <IUPAC Name>
3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=NOC(=N2)COC3=CC=C(C=C3)CCC(=O)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=NOC(=N2)COC3=CC=C(C=C3)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C19H18N2O4/c1-13-2-7-15(8-3-13)19-20-17(25-21-19)12-24-16-9-4-14(5-10-16)6-11-18(22)23/h2-5,7-10H,6,11-12H2,1H3,(H,22,23)

>  <InChI Key>
TXJLEBKEZJIHEF-UHFFFAOYSA-N

