
 CHEMBL64726

 58 62  0  0  0  0  0  0  0  0999 V2000
    2.9381    0.2874    2.1533 C   0  0  0  0  0
    2.2985    1.0795    1.0227 C   0  0  0  0  0
    2.9693    2.4330    0.7984 C   0  0  0  0  0
    4.3243    2.2197    0.4034 O   0  0  0  0  0
    5.1004    3.3328    0.2304 C   0  0  0  0  0
    6.4768    3.0833    0.1545 C   0  0  0  0  0
    7.4012    4.1284   -0.0022 C   0  0  0  0  0
    6.9086    5.4339   -0.0830 C   0  0  0  0  0
    5.5374    5.6884   -0.0532 C   0  0  0  0  0
    4.6324    4.6394    0.1102 C   0  0  0  0  0
    7.7173    6.5320   -0.1744 O   0  0  0  0  0
    9.0726    6.3481    0.2887 C   0  0  0  0  0
    9.6468    4.9771    0.0109 C   0  0  0  0  0
    8.8633    3.8784   -0.0893 C   0  0  0  0  0
    9.4477    2.5247   -0.2139 C   0  0  0  0  0
    9.4237    1.8521   -1.4406 C   0  0  0  0  0
    9.9431    0.5570   -1.5479 C   0  0  0  0  0
   10.4791   -0.0787   -0.4267 C   0  0  0  0  0
   10.5157    0.5988    0.7940 C   0  0  0  0  0
    9.9979    1.8909    0.9062 C   0  0  0  0  0
   11.0082   -1.3396   -0.4016 O   0  0  0  0  0
   10.6597   -2.1892   -1.4872 C   0  0  0  0  0
   11.1163    5.0007   -0.1419 C   0  0  0  0  0
   11.8731    5.7884    0.3983 O   0  0  0  0  0
   11.5814    4.1489   -1.0685 O   0  0  0  0  0
    9.1733    6.7725    1.7579 C   0  0  0  0  0
   10.0387    7.8212    2.1218 C   0  0  0  0  0
   10.1308    8.1691    3.4528 C   0  0  0  0  0
    9.4020    7.5253    4.4254 C   0  0  0  0  0
    8.5421    6.4980    4.1189 C   0  0  0  0  0
    8.4321    6.1194    2.7773 C   0  0  0  0  0
    9.6423    8.0167    5.6689 O   0  0  0  0  0
   10.6220    9.0328    5.3729 C   0  0  0  0  0
   10.9237    9.1484    3.9663 O   0  0  0  0  0
    2.4244   -0.6720    2.2778 H   0  0  0  0  0
    2.8711    0.8327    3.1008 H   0  0  0  0  0
    3.9925    0.0791    1.9494 H   0  0  0  0  0
    1.2365    1.2338    1.2461 H   0  0  0  0  0
    2.3628    0.4851    0.1043 H   0  0  0  0  0
    2.9300    3.0242    1.7225 H   0  0  0  0  0
    2.4260    2.9562    0.0020 H   0  0  0  0  0
    6.8140    2.0522    0.2370 H   0  0  0  0  0
    5.1755    6.7108   -0.1339 H   0  0  0  0  0
    3.5745    4.8768    0.1383 H   0  0  0  0  0
    9.6373    7.0743   -0.3125 H   0  0  0  0  0
    9.0101    2.3359   -2.3217 H   0  0  0  0  0
    9.9228    0.0775   -2.5212 H   0  0  0  0  0
   10.9388    0.1102    1.6684 H   0  0  0  0  0
   10.0196    2.3907    1.8717 H   0  0  0  0  0
   11.0279   -3.1939   -1.2573 H   0  0  0  0  0
   11.1430   -1.8622   -2.4140 H   0  0  0  0  0
    9.5722   -2.2529   -1.6097 H   0  0  0  0  0
   12.5514    4.2852   -1.0640 H   0  0  0  0  0
   10.6429    8.3419    1.3841 H   0  0  0  0  0
    7.9722    5.9956    4.8925 H   0  0  0  0  0
    7.7572    5.3026    2.5373 H   0  0  0  0  0
   10.2446    9.9973    5.7298 H   0  0  0  0  0
   11.5461    8.7952    5.9110 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  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 42  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 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
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 13 14  2  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
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 33 57  1  0  0  0
 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL64726

>  <PubChem CID>
11059576

>  <Formula>
C27H24O7

>  <Molecular Weight>
460.482000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCOC1=CC2=C(C=C1)OC(C(=C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
CCCOC1=CC2=C(C=C1)OC(C(=C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C27H24O7/c1-3-12-31-19-9-11-21-20(14-19)24(16-4-7-18(30-2)8-5-16)25(27(28)29)26(34-21)17-6-10-22-23(13-17)33-15-32-22/h4-11,13-14,26H,3,12,15H2,1-2H3,(H,28,29)

>  <InChI Key>
GMWGPFSQYORQOK-UHFFFAOYSA-N

