
 CHEMBL65292

 66 69  0  0  0  0  0  0  0  0999 V2000
    8.9222   -0.8153   -5.3792 C   0  0  0  0  0
    8.8932    0.6410   -5.8169 C   0  0  0  0  0
    8.2335    1.5242   -4.7580 C   0  0  0  0  0
    8.2328    2.9969   -5.1752 C   0  0  0  0  0
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    8.0752    4.7890   -0.5311 O   0  0  0  0  0
    9.0787    5.6835   -0.2355 C   0  0  0  0  0
   10.3753    5.3527   -0.0793 C   0  0  0  0  0
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   11.0050    7.7571    0.0584 O   0  0  0  0  0
    9.6827    8.0252    0.2759 C   0  0  0  0  0
    8.6816    7.0617    0.1147 C   0  0  0  0  0
    7.3483    7.4561    0.3023 C   0  0  0  0  0
    7.0348    8.7812    0.6232 C   0  0  0  0  0
    8.0528    9.7054    0.8476 C   0  0  0  0  0
    9.3783    9.3333    0.6480 C   0  0  0  0  0
    5.7076    9.0863    0.7612 O   0  0  0  0  0
    5.2878   10.2794    0.0763 C   0  0  0  0  0
    4.8623    9.9269   -1.3463 C   0  0  0  0  0
    4.1185   10.8643    0.8602 C   0  0  0  0  0
   11.9183    6.3348    1.7362 C   0  0  0  0  0
   13.2535    6.7031    1.9922 C   0  0  0  0  0
   13.6828    6.7527    3.3013 C   0  0  0  0  0
   12.8475    6.4531    4.3495 C   0  0  0  0  0
   11.5364    6.0849    4.1474 C   0  0  0  0  0
   11.0685    6.0319    2.8294 C   0  0  0  0  0
   13.4610    6.5831    5.5559 O   0  0  0  0  0
   14.7759    7.0121    5.1452 C   0  0  0  0  0
   14.9278    7.1113    3.7143 O   0  0  0  0  0
   10.9581    4.0136   -0.2954 C   0  0  0  0  0
   12.1529    3.7839   -0.4049 O   0  0  0  0  0
   10.0774    3.0064   -0.3436 O   0  0  0  0  0
    9.4086   -1.4317   -6.1413 H   0  0  0  0  0
    7.9085   -1.1989   -5.2263 H   0  0  0  0  0
    9.4778   -0.9322   -4.4429 H   0  0  0  0  0
    8.3497    0.7233   -6.7651 H   0  0  0  0  0
    9.9193    0.9814   -5.9985 H   0  0  0  0  0
    8.7744    1.4012   -3.8134 H   0  0  0  0  0
    7.2029    1.1895   -4.5889 H   0  0  0  0  0
    7.7296    3.0958   -6.1450 H   0  0  0  0  0
    9.2643    3.3413   -5.3178 H   0  0  0  0  0
    6.4808    3.5943   -4.0600 H   0  0  0  0  0
    7.5044    4.9282   -4.5830 H   0  0  0  0  0
    9.2617    4.1971   -2.9131 H   0  0  0  0  0
    8.1741    2.9444   -2.3412 H   0  0  0  0  0
    6.4662    4.6968   -1.7753 H   0  0  0  0  0
    7.6154    5.9557   -2.2329 H   0  0  0  0  0
   12.2665    6.2545   -0.3711 H   0  0  0  0  0
    6.5381    6.7394    0.1929 H   0  0  0  0  0
    7.8358   10.7124    1.1888 H   0  0  0  0  0
   10.1768   10.0536    0.8028 H   0  0  0  0  0
    6.0709   11.0435    0.0322 H   0  0  0  0  0
    4.0505    9.1919   -1.3447 H   0  0  0  0  0
    5.6943    9.4797   -1.9007 H   0  0  0  0  0
    4.5287   10.8176   -1.8883 H   0  0  0  0  0
    3.3001   10.1417    0.9477 H   0  0  0  0  0
    3.7371   11.7732    0.3846 H   0  0  0  0  0
    4.4328   11.1116    1.8801 H   0  0  0  0  0
   13.9322    6.9688    1.1878 H   0  0  0  0  0
   10.8833    5.8630    4.9837 H   0  0  0  0  0
   10.0236    5.7743    2.6658 H   0  0  0  0  0
   14.9778    7.9948    5.5874 H   0  0  0  0  0
   15.5131    6.2969    5.5272 H   0  0  0  0  0
   10.6275    2.2085   -0.4792 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
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
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  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 22 60  1  0  0  0
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 23 24  2  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 25 31  1  0  0  0
 25 26  2  0  0  0
 26 29  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 62  1  0  0  0
 28 63  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 64  1  0  0  0
 30 65  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL65292

>  <PubChem CID>
10917653

>  <Formula>
C27H32O7

>  <Molecular Weight>
468.546000

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

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCOC1=C(C(OC2=C1C=C(C=C2)OC(C)C)C3=CC4=C(C=C3)OCO4)C(=O)O

>  <Isomeric SMILES>
CCCCCCCOC1=C(C(OC2=C1C=C(C=C2)OC(C)C)C3=CC4=C(C=C3)OCO4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H32O7/c1-4-5-6-7-8-13-30-26-20-15-19(33-17(2)3)10-12-21(20)34-25(24(26)27(28)29)18-9-11-22-23(14-18)32-16-31-22/h9-12,14-15,17,25H,4-8,13,16H2,1-3H3,(H,28,29)

>  <InChI Key>
AREOVFJGKBDFOX-UHFFFAOYSA-N

