
 CHEMBL65201

 63 67  0  0  0  0  0  0  0  0999 V2000
    2.8340   -0.9947    0.3507 C   0  0  0  0  0
    1.7942    0.1209    0.4937 C   0  0  0  0  0
    1.1821    0.1153    1.8967 C   0  0  0  0  0
    2.3756    1.4818    0.1525 C   0  0  0  0  0
    1.8147    2.2470   -0.8820 C   0  0  0  0  0
    2.3376    3.5026   -1.2114 C   0  0  0  0  0
    3.4416    4.0072   -0.5203 C   0  0  0  0  0
    3.9968    3.2550    0.5224 C   0  0  0  0  0
    3.4680    2.0070    0.8564 C   0  0  0  0  0
    4.0386    5.3171   -0.8620 C   0  0  0  0  0
    5.0946    5.3890   -1.7074 C   0  0  0  0  0
    5.9040    6.6551   -1.8640 C   0  0  0  0  0
    5.1095    7.8493   -1.7057 O   0  0  0  0  0
    4.2266    7.7975   -0.6611 C   0  0  0  0  0
    3.6672    6.5986   -0.2038 C   0  0  0  0  0
    2.7452    6.6659    0.8539 C   0  0  0  0  0
    2.3947    7.8936    1.4345 C   0  0  0  0  0
    2.9933    9.0667    0.9801 C   0  0  0  0  0
    3.8926    9.0206   -0.0830 C   0  0  0  0  0
    1.5089    7.8253    2.4759 O   0  0  0  0  0
    0.5778    8.9073    2.6245 C   0  0  0  0  0
   -0.6436    8.6560    1.7453 C   0  0  0  0  0
    0.1752    8.9577    4.0955 C   0  0  0  0  0
    7.1395    6.7794   -0.9590 C   0  0  0  0  0
    7.4175    5.8641    0.0731 C   0  0  0  0  0
    8.5403    6.0653    0.8498 C   0  0  0  0  0
    9.3837    7.1279    0.6438 C   0  0  0  0  0
    9.1538    8.0501   -0.3512 C   0  0  0  0  0
    8.0217    7.8714   -1.1564 C   0  0  0  0  0
   10.4249    7.1390    1.5205 O   0  0  0  0  0
   10.1365    5.9577    2.2977 C   0  0  0  0  0
    8.9382    5.2718    1.8789 O   0  0  0  0  0
    5.6415    4.2720   -2.5053 C   0  0  0  0  0
    6.8211    4.0901   -2.7472 O   0  0  0  0  0
    4.6999    3.5185   -3.0912 O   0  0  0  0  0
    3.2640   -1.0025   -0.6571 H   0  0  0  0  0
    2.3748   -1.9735    0.5269 H   0  0  0  0  0
    3.6580   -0.8836    1.0640 H   0  0  0  0  0
    0.9859   -0.1018   -0.2153 H   0  0  0  0  0
    1.9357    0.2888    2.6728 H   0  0  0  0  0
    0.7053   -0.8484    2.1057 H   0  0  0  0  0
    0.4188    0.8954    1.9933 H   0  0  0  0  0
    0.9663    1.8688   -1.4479 H   0  0  0  0  0
    1.8954    4.0700   -2.0266 H   0  0  0  0  0
    4.8434    3.6366    1.0886 H   0  0  0  0  0
    3.9208    1.4495    1.6731 H   0  0  0  0  0
    6.2646    6.7025   -2.9011 H   0  0  0  0  0
    2.2780    5.7626    1.2401 H   0  0  0  0  0
    2.8057   10.0275    1.4450 H   0  0  0  0  0
    4.3553    9.9352   -0.4436 H   0  0  0  0  0
    1.0119    9.8798    2.3783 H   0  0  0  0  0
   -1.1352    7.7150    2.0154 H   0  0  0  0  0
   -0.3560    8.5720    0.6921 H   0  0  0  0  0
   -1.3702    9.4692    1.8400 H   0  0  0  0  0
   -0.2675    8.0092    4.4183 H   0  0  0  0  0
   -0.5424    9.7628    4.2827 H   0  0  0  0  0
    1.0566    9.1256    4.7241 H   0  0  0  0  0
    6.7907    5.0071    0.2825 H   0  0  0  0  0
    9.8245    8.8877   -0.5031 H   0  0  0  0  0
    7.8165    8.5963   -1.9425 H   0  0  0  0  0
   10.9822    5.2662    2.2129 H   0  0  0  0  0
   10.0224    6.2478    3.3481 H   0  0  0  0  0
    5.2053    2.8374   -3.5801 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
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 13 14  1  0  0  0
 14 19  1  0  0  0
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 15 16  1  0  0  0
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 19 50  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
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 23 57  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 32  1  0  0  0
 26 27  2  0  0  0
 27 30  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL65201

>  <PubChem CID>
11113473

>  <Formula>
C29H28O6

>  <Molecular Weight>
472.537000

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

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)C1=CC=C(C=C1)C2=C(C(OC3=C2C=C(C=C3)OC(C)C)C4=CC5=C(C=C4)OCO5)C(=O)O

>  <Isomeric SMILES>
CC(C)C1=CC=C(C=C1)C2=C(C(OC3=C2C=C(C=C3)OC(C)C)C4=CC5=C(C=C4)OCO5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H28O6/c1-16(2)18-5-7-19(8-6-18)26-22-14-21(34-17(3)4)10-12-23(22)35-28(27(26)29(30)31)20-9-11-24-25(13-20)33-15-32-24/h5-14,16-17,28H,15H2,1-4H3,(H,30,31)

>  <InChI Key>
DHXRTGCTWBJWLL-UHFFFAOYSA-N

