
 CHEMBL62395

 58 62  0  0  0  0  0  0  0  0999 V2000
    2.7213    3.1154   -1.2674 C   0  0  0  0  0
    2.6014    2.7838    0.2218 C   0  0  0  0  0
    1.1595    2.3922    0.5383 C   0  0  0  0  0
    3.4275    1.6639    0.5816 O   0  0  0  0  0
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    5.5261    0.6607    0.2771 C   0  0  0  0  0
    6.9187    0.7046    0.0917 C   0  0  0  0  0
    7.5352    1.9580    0.1365 C   0  0  0  0  0
    6.8137    3.1180    0.4146 C   0  0  0  0  0
    5.4413    3.0523    0.6221 C   0  0  0  0  0
    8.8591    2.1495   -0.1200 O   0  0  0  0  0
    9.7025    1.0077    0.0866 C   0  0  0  0  0
    9.0733   -0.3372   -0.2316 C   0  0  0  0  0
    7.7284   -0.5178   -0.1833 C   0  0  0  0  0
    7.1383   -1.8735   -0.2596 C   0  0  0  0  0
    6.7158   -2.4297   -1.4688 C   0  0  0  0  0
    6.2198   -3.7385   -1.4961 C   0  0  0  0  0
    6.1381   -4.5016   -0.3260 C   0  0  0  0  0
    6.5304   -3.9355    0.8855 C   0  0  0  0  0
    7.0239   -2.6282    0.9185 C   0  0  0  0  0
    5.6631   -5.7736   -0.4960 O   0  0  0  0  0
    5.6924   -6.6247    0.6444 C   0  0  0  0  0
   10.1271   -1.3378   -0.5536 C   0  0  0  0  0
   11.2970   -1.0658   -0.7727 O   0  0  0  0  0
    9.7354   -2.6145   -0.6010 O   0  0  0  0  0
   10.2503    1.1110    1.5139 C   0  0  0  0  0
   11.4459    1.8165    1.7413 C   0  0  0  0  0
   11.8869    1.9532    3.0407 C   0  0  0  0  0
   11.1968    1.4240    4.1045 C   0  0  0  0  0
   10.0208    0.7309    3.9313 C   0  0  0  0  0
    9.5441    0.5826    2.6265 C   0  0  0  0  0
   11.7973    1.6801    5.2959 O   0  0  0  0  0
   12.9414    2.4428    4.8623 C   0  0  0  0  0
   13.0102    2.6142    3.4316 O   0  0  0  0  0
    3.7363    3.4259   -1.5338 H   0  0  0  0  0
    2.0431    3.9282   -1.5455 H   0  0  0  0  0
    2.4922    2.2382   -1.8822 H   0  0  0  0  0
    2.8387    3.6570    0.8395 H   0  0  0  0  0
    0.8670    1.4914   -0.0126 H   0  0  0  0  0
    0.4651    3.1995    0.2847 H   0  0  0  0  0
    1.0508    2.1618    1.6033 H   0  0  0  0  0
    4.9868   -0.2823    0.2160 H   0  0  0  0  0
    7.3270    4.0747    0.4680 H   0  0  0  0  0
    4.9158    3.9717    0.8517 H   0  0  0  0  0
   10.5310    1.1765   -0.6133 H   0  0  0  0  0
    6.7893   -1.8647   -2.3938 H   0  0  0  0  0
    5.9093   -4.1753   -2.4422 H   0  0  0  0  0
    6.4770   -4.4824    1.8204 H   0  0  0  0  0
    7.3431   -2.2100    1.8703 H   0  0  0  0  0
    5.3423   -7.6138    0.3344 H   0  0  0  0  0
    5.0146   -6.2612    1.4239 H   0  0  0  0  0
    6.7117   -6.7393    1.0294 H   0  0  0  0  0
   10.5428   -3.1124   -0.8419 H   0  0  0  0  0
   12.0076    2.2592    0.9250 H   0  0  0  0  0
    9.4773    0.3291    4.7784 H   0  0  0  0  0
    8.5987    0.0627    2.4895 H   0  0  0  0  0
   12.9006    3.4323    5.3319 H   0  0  0  0  0
   13.8507    1.9314    5.1973 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  4  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3 39  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
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 15 16  2  0  0  0
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 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL62395

>  <PubChem CID>
9933950

>  <Formula>
C27H24O7

>  <Molecular Weight>
460.482000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)OC1=CC2=C(C=C1)OC(C(=C2C3=CC=C(C=C3)OC)C(=O)O)C4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
CC(C)OC1=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/c1-15(2)33-19-9-11-21-20(13-19)24(16-4-7-18(30-3)8-5-16)25(27(28)29)26(34-21)17-6-10-22-23(12-17)32-14-31-22/h4-13,15,26H,14H2,1-3H3,(H,28,29)

>  <InChI Key>
BATSJXIVNKJCKQ-UHFFFAOYSA-N

