
 CHEMBL3245756

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.8080    2.3006   -0.5714 C   0  0  0  0  0
    2.3233    2.3718   -0.6940 C   0  0  0  0  0
    2.9981    1.2883    0.1531 C   0  0  0  0  0
    4.5431    1.3292    0.1414 C   0  0  0  0  0
    5.0809    2.6171    0.8516 C   0  0  0  0  0
    6.0140    2.1166    1.9110 C   0  0  0  0  0
    6.8114    2.8727    2.7602 C   0  0  0  0  0
    7.5560    2.1690    3.6899 C   0  0  0  0  0
    7.5178    0.7876    3.7831 C   0  0  0  0  0
    6.7329    0.0167    2.9542 C   0  0  0  0  0
    5.9883    0.7237    2.0245 C   0  0  0  0  0
    5.0700    0.1971    1.0266 C   0  0  0  0  0
    4.7971   -0.9874    0.9338 O   0  0  0  0  0
    8.3256    0.3153    4.7703 O   0  0  0  0  0
    8.8679    1.5445    5.2952 C   0  0  0  0  0
    8.3909    2.7225    4.6112 O   0  0  0  0  0
    5.1770    1.2053   -1.2673 C   0  0  0  0  0
    4.7530   -0.0256   -2.0780 C   0  0  0  0  0
    5.3680   -0.0081   -3.4522 C   0  0  0  0  0
    6.3418    0.6285   -3.8164 O   0  0  0  0  0
    4.7271   -0.8299   -4.3056 O   0  0  0  0  0
    0.3411    3.0802   -1.1814 H   0  0  0  0  0
    0.4907    2.4462    0.4662 H   0  0  0  0  0
    0.4322    1.3310   -0.9134 H   0  0  0  0  0
    2.6563    3.3669   -0.3808 H   0  0  0  0  0
    2.5939    2.2555   -1.7486 H   0  0  0  0  0
    2.6469    0.3031   -0.1796 H   0  0  0  0  0
    2.6477    1.3785    1.1909 H   0  0  0  0  0
    4.2762    3.1842    1.3326 H   0  0  0  0  0
    5.6068    3.2808    0.1568 H   0  0  0  0  0
    6.8494    3.9542    2.7109 H   0  0  0  0  0
    6.6964   -1.0628    3.0232 H   0  0  0  0  0
    9.9602    1.5093    5.2124 H   0  0  0  0  0
    8.5978    1.6214    6.3547 H   0  0  0  0  0
    6.2718    1.1908   -1.1699 H   0  0  0  0  0
    4.9471    2.1076   -1.8497 H   0  0  0  0  0
    3.6657   -0.0439   -2.1975 H   0  0  0  0  0
    5.0752   -0.9497   -1.5897 H   0  0  0  0  0
    5.2305   -0.7486   -5.1423 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3245756

>  <PubChem CID>
90672307

>  <Formula>
C16H18O5

>  <Molecular Weight>
290.315000

>  <IUPAC Name>
3-(7-oxo-6-propyl-5H-cyclopenta[f][1,3]benzodioxol-6-yl)propanoic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1(CC2=CC3=C(C=C2C1=O)OCO3)CCC(=O)O

>  <Isomeric SMILES>
CCCC1(CC2=CC3=C(C=C2C1=O)OCO3)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C16H18O5/c1-2-4-16(5-3-14(17)18)8-10-6-12-13(21-9-20-12)7-11(10)15(16)19/h6-7H,2-5,8-9H2,1H3,(H,17,18)

>  <InChI Key>
LYIDLOABLPNLRK-UHFFFAOYSA-N

