
 CHEMBL65353

 57 61  0  0  0  0  0  0  0  0999 V2000
    1.6368    2.1727   -1.1426 C   0  0  0  0  0
    2.5653    2.6278   -0.0224 C   0  0  0  0  0
    1.7721    3.0329    1.2140 C   0  0  0  0  0
    3.4098    1.5202    0.3222 O   0  0  0  0  0
    4.7624    1.7269    0.2923 C   0  0  0  0  0
    5.5438    0.5781    0.0792 C   0  0  0  0  0
    6.9466    0.6287    0.0021 C   0  0  0  0  0
    7.5255    1.9007    0.1241 C   0  0  0  0  0
    6.7627    3.0441    0.3727 C   0  0  0  0  0
    5.3831    2.9531    0.4907 C   0  0  0  0  0
    8.8610    2.1441   -0.0075 O   0  0  0  0  0
    9.7262    1.0393    0.2723 C   0  0  0  0  0
    9.1566   -0.3224   -0.0464 C   0  0  0  0  0
    7.8284   -0.5662   -0.1818 C   0  0  0  0  0
    7.2557   -1.9623   -0.4020 C   0  0  0  0  0
    6.5440   -2.5703    0.8173 C   0  0  0  0  0
    5.7097   -3.6902    0.2149 C   0  0  0  0  0
    5.1956   -3.0999   -1.0906 C   0  0  0  0  0
    6.3057   -2.1758   -1.5963 C   0  0  0  0  0
   10.1874   -1.3848   -0.0742 C   0  0  0  0  0
   10.1200   -2.4887    0.4349 O   0  0  0  0  0
   11.3012   -0.9946   -0.7184 O   0  0  0  0  0
   10.1989    1.1899    1.7177 C   0  0  0  0  0
    9.4763    0.6296    2.7886 C   0  0  0  0  0
    9.9443    0.8281    4.0698 C   0  0  0  0  0
   11.0752    1.5639    4.3229 C   0  0  0  0  0
   11.8014    2.1458    3.3089 C   0  0  0  0  0
   11.3558    1.9581    1.9961 C   0  0  0  0  0
   11.3538    1.6385    5.6514 O   0  0  0  0  0
   10.2737    0.8556    6.2014 C   0  0  0  0  0
    9.3681    0.3476    5.2027 O   0  0  0  0  0
    2.2219    1.8204   -1.9993 H   0  0  0  0  0
    0.9934    2.9932   -1.4758 H   0  0  0  0  0
    1.0059    1.3372   -0.8225 H   0  0  0  0  0
    3.1184    3.4913   -0.4061 H   0  0  0  0  0
    1.1554    2.2020    1.5747 H   0  0  0  0  0
    1.1193    3.8855    1.0036 H   0  0  0  0  0
    2.4458    3.3033    2.0340 H   0  0  0  0  0
    5.0063   -0.3573   -0.0270 H   0  0  0  0  0
    7.2559    4.0052    0.4938 H   0  0  0  0  0
    4.8283    3.8503    0.7405 H   0  0  0  0  0
   10.5853    1.2164   -0.3864 H   0  0  0  0  0
    8.0807   -2.6485   -0.6247 H   0  0  0  0  0
    5.8949   -1.8564    1.3328 H   0  0  0  0  0
    7.2549   -2.9521    1.5578 H   0  0  0  0  0
    6.3396   -4.5646    0.0141 H   0  0  0  0  0
    4.8957   -4.0027    0.8760 H   0  0  0  0  0
    4.9448   -3.8779   -1.8183 H   0  0  0  0  0
    4.2862   -2.5174   -0.9035 H   0  0  0  0  0
    6.8520   -2.6672   -2.4118 H   0  0  0  0  0
    5.8944   -1.2541   -2.0163 H   0  0  0  0  0
   11.9058   -1.7607   -0.6220 H   0  0  0  0  0
    8.5682    0.0557    2.6369 H   0  0  0  0  0
   12.6850    2.7358    3.5238 H   0  0  0  0  0
   11.9090    2.4229    1.1809 H   0  0  0  0  0
   10.6981    0.0078    6.7504 H   0  0  0  0  0
    9.7059    1.4802    6.8997 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 52  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 31  1  0  0  0
 25 26  2  0  0  0
 26 29  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL65353

>  <PubChem CID>
10982740

>  <Formula>
C25H26O6

>  <Molecular Weight>
422.477000

>  <IUPAC Name>
2-(1,3-benzodioxol-5-yl)-4-cyclopentyl-6-propan-2-yloxy-2H-chromene-3-carboxylic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)OC1=CC2=C(C=C1)OC(C(=C2C3CCCC3)C(=O)O)C4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
CC(C)OC1=CC2=C(C=C1)OC(C(=C2C3CCCC3)C(=O)O)C4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C25H26O6/c1-14(2)30-17-8-10-19-18(12-17)22(15-5-3-4-6-15)23(25(26)27)24(31-19)16-7-9-20-21(11-16)29-13-28-20/h7-12,14-15,24H,3-6,13H2,1-2H3,(H,26,27)

>  <InChI Key>
FMCJZFZHWFVXMF-UHFFFAOYSA-N

