
 CHEMBL418667

 47 50  0  0  0  0  0  0  0  0999 V2000
    2.5717    2.3694   -4.3477 C   0  0  0  0  0
    3.3358    3.3033   -3.4253 C   0  0  0  0  0
    3.7786    2.6054   -2.1400 C   0  0  0  0  0
    4.5371    3.5752   -1.2399 C   0  0  0  0  0
    4.9817    2.9003   -0.0535 O   0  0  0  0  0
    6.3538    2.9010    0.0809 C   0  0  0  0  0
    7.1108    1.7908    0.0771 C   0  0  0  0  0
    8.6155    1.8743    0.1519 C   0  0  0  0  0
    9.1704    3.1562   -0.2319 O   0  0  0  0  0
    8.4173    4.2536    0.0823 C   0  0  0  0  0
    9.0945    5.4706    0.1595 C   0  0  0  0  0
    8.4051    6.6288    0.5137 C   0  0  0  0  0
    7.0425    6.5654    0.7985 C   0  0  0  0  0
    6.3628    5.3497    0.6933 C   0  0  0  0  0
    7.0381    4.1865    0.2978 C   0  0  0  0  0
    9.2199    1.4740    1.4971 C   0  0  0  0  0
   10.3964    0.7004    1.5174 C   0  0  0  0  0
   10.9449    0.3685    2.7392 C   0  0  0  0  0
   10.3809    0.7776    3.9229 C   0  0  0  0  0
    9.2394    1.5458    3.9518 C   0  0  0  0  0
    8.6597    1.8997    2.7280 C   0  0  0  0  0
   11.0765    0.3447    5.0078 O   0  0  0  0  0
   12.1429   -0.3880    4.3701 C   0  0  0  0  0
   12.0696   -0.3725    2.9292 O   0  0  0  0  0
    6.4890    0.4584   -0.0290 C   0  0  0  0  0
    5.3326    0.1533    0.1906 O   0  0  0  0  0
    7.3669   -0.4868   -0.4100 O   0  0  0  0  0
    2.2856    2.8963   -5.2634 H   0  0  0  0  0
    1.6589    2.0044   -3.8669 H   0  0  0  0  0
    3.1843    1.5073   -4.6292 H   0  0  0  0  0
    2.7031    4.1652   -3.1820 H   0  0  0  0  0
    4.2138    3.6893   -3.9572 H   0  0  0  0  0
    4.4174    1.7454   -2.3748 H   0  0  0  0  0
    2.9123    2.2041   -1.6003 H   0  0  0  0  0
    3.8685    4.3842   -0.9243 H   0  0  0  0  0
    5.3636    4.0261   -1.8046 H   0  0  0  0  0
    9.0201    1.1977   -0.6115 H   0  0  0  0  0
   10.1608    5.5116   -0.0446 H   0  0  0  0  0
    8.9330    7.5766    0.5802 H   0  0  0  0  0
    6.5061    7.4628    1.0960 H   0  0  0  0  0
    5.2997    5.3203    0.9210 H   0  0  0  0  0
   10.8744    0.3696    0.6008 H   0  0  0  0  0
    8.8078    1.8703    4.8918 H   0  0  0  0  0
    7.7650    2.5194    2.7450 H   0  0  0  0  0
   13.1005    0.0478    4.6777 H   0  0  0  0  0
   12.1054   -1.4291    4.7113 H   0  0  0  0  0
    6.8248   -1.3048   -0.4132 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
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 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
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 14 15  2  0  0  0
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 16 21  1  0  0  0
 16 17  2  0  0  0
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 17 42  1  0  0  0
 18 24  1  0  0  0
 18 19  2  0  0  0
 19 22  1  0  0  0
 19 20  1  0  0  0
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 22 23  1  0  0  0
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 25 26  2  0  0  0
 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL418667

>  <PubChem CID>
11728313

>  <Formula>
C21H20O6

>  <Molecular Weight>
368.385000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCOC1=C(C(OC2=CC=CC=C21)C3=CC4=C(C=C3)OCO4)C(=O)O

>  <Isomeric SMILES>
CCCCOC1=C(C(OC2=CC=CC=C21)C3=CC4=C(C=C3)OCO4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H20O6/c1-2-3-10-24-20-14-6-4-5-7-15(14)27-19(18(20)21(22)23)13-8-9-16-17(11-13)26-12-25-16/h4-9,11,19H,2-3,10,12H2,1H3,(H,22,23)

>  <InChI Key>
BTOPOJCWQODETP-UHFFFAOYSA-N

