
 CHEMBL62264

 56 59  0  0  0  0  0  0  0  0999 V2000
    4.4872   -1.1590   -0.5181 C   0  0  0  0  0
    5.0968    0.0304   -1.2429 C   0  0  0  0  0
    5.4892    1.1520   -0.2772 C   0  0  0  0  0
    6.1045    2.3341   -1.0393 C   0  0  0  0  0
    6.5428    3.4753   -0.1442 C   0  0  0  0  0
    7.7349    3.5728    0.4960 C   0  0  0  0  0
    8.0834    4.7979    1.3151 C   0  0  0  0  0
    7.4714    6.0039    0.8088 O   0  0  0  0  0
    6.1549    5.8533    0.4701 C   0  0  0  0  0
    5.6226    4.6312    0.0389 C   0  0  0  0  0
    4.2386    4.5753   -0.1850 C   0  0  0  0  0
    3.4256    5.7091   -0.0237 C   0  0  0  0  0
    3.9956    6.9178    0.3682 C   0  0  0  0  0
    5.3654    6.9933    0.5994 C   0  0  0  0  0
    2.0859    5.4956   -0.1994 O   0  0  0  0  0
    1.2901    6.5772   -0.7009 C   0  0  0  0  0
    1.1940    6.4486   -2.2166 C   0  0  0  0  0
   -0.0888    6.4653   -0.0584 C   0  0  0  0  0
    7.8011    4.6857    2.8176 C   0  0  0  0  0
    8.6451    5.3580    3.7219 C   0  0  0  0  0
    8.3495    5.2960    5.0688 C   0  0  0  0  0
    7.2577    4.6100    5.5429 C   0  0  0  0  0
    6.3995    3.9463    4.6985 C   0  0  0  0  0
    6.6756    3.9876    3.3280 C   0  0  0  0  0
    7.1427    4.6817    6.8953 O   0  0  0  0  0
    8.2915    5.4902    7.2203 C   0  0  0  0  0
    9.0609    5.8878    6.0659 O   0  0  0  0  0
    8.7687    2.5131    0.4264 C   0  0  0  0  0
    8.6781    1.4240   -0.1056 O   0  0  0  0  0
    9.9150    2.8537    1.0421 O   0  0  0  0  0
    4.2113   -1.9376   -1.2368 H   0  0  0  0  0
    3.5847   -0.8668    0.0278 H   0  0  0  0  0
    5.1968   -1.5921    0.1938 H   0  0  0  0  0
    4.3763    0.4091   -1.9771 H   0  0  0  0  0
    5.9796   -0.3062   -1.7994 H   0  0  0  0  0
    6.2000    0.7621    0.4611 H   0  0  0  0  0
    4.6051    1.4803    0.2819 H   0  0  0  0  0
    5.3915    2.6954   -1.7914 H   0  0  0  0  0
    6.9521    1.9866   -1.6419 H   0  0  0  0  0
    9.1531    5.0060    1.1933 H   0  0  0  0  0
    3.7564    3.6444   -0.4709 H   0  0  0  0  0
    3.4054    7.8077    0.5519 H   0  0  0  0  0
    5.8136    7.9281    0.9252 H   0  0  0  0  0
    1.6856    7.5643   -0.4507 H   0  0  0  0  0
    0.7603    5.4840   -2.5019 H   0  0  0  0  0
    2.1900    6.4936   -2.6700 H   0  0  0  0  0
    0.5822    7.2491   -2.6431 H   0  0  0  0  0
   -0.5585    5.5037   -0.2914 H   0  0  0  0  0
   -0.7491    7.2702   -0.3962 H   0  0  0  0  0
   -0.0050    6.5201    1.0328 H   0  0  0  0  0
    9.5050    5.9248    3.3797 H   0  0  0  0  0
    5.5331    3.4184    5.0806 H   0  0  0  0  0
    5.9849    3.4774    2.6605 H   0  0  0  0  0
    7.9491    6.3916    7.7412 H   0  0  0  0  0
    8.9405    4.9194    7.8944 H   0  0  0  0  0
   10.4871    2.0671    0.9152 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 27  1  0  0  0
 21 22  2  0  0  0
 22 25  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
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 28 30  1  0  0  0
 28 29  2  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL62264

>  <PubChem CID>
10364227

>  <Formula>
C24H26O6

>  <Molecular Weight>
410.466000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=C(C(OC2=C1C=C(C=C2)OC(C)C)C3=CC4=C(C=C3)OCO4)C(=O)O

>  <Isomeric SMILES>
CCCCC1=C([C@H](OC2=C1C=C(C=C2)OC(C)C)C3=CC4=C(C=C3)OCO4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H26O6/c1-4-5-6-17-18-12-16(29-14(2)3)8-10-19(18)30-23(22(17)24(25)26)15-7-9-20-21(11-15)28-13-27-20/h7-12,14,23H,4-6,13H2,1-3H3,(H,25,26)/t23-/m1/s1

>  <InChI Key>
GOMOLLUWOMVWFU-HSZRJFAPSA-N

