
 CHEMBL3601007

 40 42  0  0  0  0  0  0  0  0999 V2000
    3.3832    3.8391    3.6618 C   0  0  0  0  0
    4.2845    3.2292    4.5319 C   0  0  0  0  0
    4.7592    1.9434    4.2593 C   0  0  0  0  0
    4.3356    1.2527    3.1132 C   0  0  0  0  0
    3.4277    1.8795    2.2469 C   0  0  0  0  0
    2.9548    3.1659    2.5194 C   0  0  0  0  0
    4.8250   -0.0902    2.8189 C   0  0  0  0  0
    5.7465   -0.7308    3.5586 N   0  0  0  0  0
    5.9072   -1.9502    2.9087 O   0  0  0  0  0
    5.0599   -1.9369    1.8407 C   0  0  0  0  0
    4.3640   -0.8258    1.7449 N   0  0  0  0  0
    5.0357   -3.1619    1.0067 C   0  0  0  0  0
    6.1464   -3.0784    0.1117 O   0  0  0  0  0
    6.6195   -4.2710   -0.3599 C   0  0  0  0  0
    7.9629   -4.2684   -0.7345 C   0  0  0  0  0
    8.5749   -5.4400   -1.1830 C   0  0  0  0  0
    7.8420   -6.6290   -1.2823 C   0  0  0  0  0
    6.4818   -6.6136   -0.9481 C   0  0  0  0  0
    5.8708   -5.4393   -0.4952 C   0  0  0  0  0
    8.5130   -7.9120   -1.7090 C   0  0  0  0  0
    9.0046   -7.8731   -3.1532 C   0  0  0  0  0
    9.5609   -9.1949   -3.6038 C   0  0  0  0  0
    9.5009   -9.6390   -4.7410 O   0  0  0  0  0
   10.2428   -9.8588   -2.6544 O   0  0  0  0  0
    3.0154    4.8398    3.8735 H   0  0  0  0  0
    4.6204    3.7529    5.4233 H   0  0  0  0  0
    5.4634    1.4858    4.9517 H   0  0  0  0  0
    3.0843    1.3690    1.3489 H   0  0  0  0  0
    2.2533    3.6407    1.8384 H   0  0  0  0  0
    4.1052   -3.2064    0.4305 H   0  0  0  0  0
    5.1043   -4.0369    1.6652 H   0  0  0  0  0
    8.5450   -3.3535   -0.6526 H   0  0  0  0  0
    9.6322   -5.4177   -1.4373 H   0  0  0  0  0
    5.8859   -7.5205   -1.0282 H   0  0  0  0  0
    4.8122   -5.4692   -0.2586 H   0  0  0  0  0
    7.8233   -8.7562   -1.5791 H   0  0  0  0  0
    9.3477   -8.1022   -1.0218 H   0  0  0  0  0
    9.7850   -7.1166   -3.2900 H   0  0  0  0  0
    8.1697   -7.6210   -3.8181 H   0  0  0  0  0
   10.5776  -10.6570   -3.1155 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  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 32  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3601007

>  <PubChem CID>
86803196

>  <Formula>
C18H16N2O4

>  <Molecular Weight>
324.336000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C18H16N2O4/c21-17(22)11-8-13-6-9-15(10-7-13)23-12-16-19-18(20-24-16)14-4-2-1-3-5-14/h1-7,9-10H,8,11-12H2,(H,21,22)

>  <InChI Key>
BOBACSCSKBNENH-UHFFFAOYSA-N

