
 CHEMBL65070

 48 51  0  0  0  0  0  0  0  0999 V2000
    2.3550    1.5727   -1.7065 C   0  0  0  0  0
    2.6628    2.5215   -0.5522 C   0  0  0  0  0
    1.3808    3.1034    0.0304 C   0  0  0  0  0
    3.3252    1.7902    0.4969 O   0  0  0  0  0
    4.6890    1.8788    0.4161 C   0  0  0  0  0
    5.4121    0.6941    0.2550 C   0  0  0  0  0
    6.8024    0.7328    0.0866 C   0  0  0  0  0
    7.4370    1.9827    0.1110 C   0  0  0  0  0
    6.7213    3.1578    0.3437 C   0  0  0  0  0
    5.3440    3.1035    0.5191 C   0  0  0  0  0
    8.7744    2.1420   -0.1278 O   0  0  0  0  0
    9.6053    0.9997    0.1651 C   0  0  0  0  0
    8.9565   -0.3315   -0.1139 C   0  0  0  0  0
    7.6192   -0.4699   -0.1535 C   0  0  0  0  0
    6.9756   -1.6863   -0.2060 O   0  0  0  0  0
    6.4544   -1.9856   -1.5009 C   0  0  0  0  0
    9.9103   -1.4281   -0.3405 C   0  0  0  0  0
   11.0547   -1.4624    0.0750 O   0  0  0  0  0
    9.4742   -2.3667   -1.1965 O   0  0  0  0  0
   10.1385    1.2010    1.5819 C   0  0  0  0  0
   11.2912    1.9888    1.7664 C   0  0  0  0  0
   11.7236    2.2288    3.0535 C   0  0  0  0  0
   11.0606    1.7267    4.1469 C   0  0  0  0  0
    9.9273    0.9575    4.0151 C   0  0  0  0  0
    9.4612    0.6990    2.7214 C   0  0  0  0  0
   11.6437    2.0901    5.3201 O   0  0  0  0  0
   12.7528    2.8754    4.8379 C   0  0  0  0  0
   12.8066    2.9747    3.3998 O   0  0  0  0  0
    3.2785    1.1470   -2.1138 H   0  0  0  0  0
    1.8320    2.0929   -2.5152 H   0  0  0  0  0
    1.7394    0.7310   -1.3718 H   0  0  0  0  0
    3.2669    3.3540   -0.9330 H   0  0  0  0  0
    0.7305    2.3139    0.4222 H   0  0  0  0  0
    0.8279    3.6742   -0.7224 H   0  0  0  0  0
    1.6131    3.7684    0.8693 H   0  0  0  0  0
    4.8730   -0.2487    0.2359 H   0  0  0  0  0
    7.2408    4.1104    0.3890 H   0  0  0  0  0
    4.7889    4.0158    0.7180 H   0  0  0  0  0
   10.4505    1.0955   -0.5307 H   0  0  0  0  0
    6.8323   -2.9665   -1.8051 H   0  0  0  0  0
    6.7279   -1.2492   -2.2643 H   0  0  0  0  0
    5.3645   -2.0498   -1.4333 H   0  0  0  0  0
   10.2288   -2.9868   -1.2665 H   0  0  0  0  0
   11.8272    2.4162    0.9249 H   0  0  0  0  0
    9.4059    0.5751    4.8856 H   0  0  0  0  0
    8.5519    0.1116    2.6132 H   0  0  0  0  0
   12.6740    3.8857    5.2557 H   0  0  0  0  0
   13.6846    2.4200    5.1924 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  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 36  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 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 20  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 43  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL65070

>  <PubChem CID>
10992620

>  <Formula>
C21H20O7

>  <Molecular Weight>
384.384000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)OC1=CC2=C(C=C1)OC(C(=C2OC)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <Isomeric SMILES>
CC(C)OC1=CC2=C(C=C1)OC(C(=C2OC)C(=O)O)C3=CC4=C(C=C3)OCO4

>  <InChI Std. ID>
InChI=1S/C21H20O7/c1-11(2)27-13-5-7-15-14(9-13)20(24-3)18(21(22)23)19(28-15)12-4-6-16-17(8-12)26-10-25-16/h4-9,11,19H,10H2,1-3H3,(H,22,23)

>  <InChI Key>
FWZUEGTXKCZRSX-UHFFFAOYSA-N

