
 CHEMBL417050

 48 52  0  0  0  0  0  0  0  0999 V2000
    0.7270   -0.2914   -1.4710 C   0  0  0  0  0
    1.5690    0.1196   -0.4013 O   0  0  0  0  0
    2.3210    1.2444   -0.6032 C   0  0  0  0  0
    3.1674    1.5759    0.4580 C   0  0  0  0  0
    3.9946    2.6984    0.3852 C   0  0  0  0  0
    3.9813    3.5063   -0.7576 C   0  0  0  0  0
    3.1245    3.1832   -1.8162 C   0  0  0  0  0
    2.3018    2.0529   -1.7412 C   0  0  0  0  0
    4.8383    4.7089   -0.8238 C   0  0  0  0  0
    6.1102    4.6664   -1.2952 C   0  0  0  0  0
    6.9949    5.9033   -1.2948 C   0  0  0  0  0
    6.2964    7.1620   -1.3010 O   0  0  0  0  0
    5.1261    7.1871   -0.6004 C   0  0  0  0  0
    4.6930    8.4489   -0.1860 C   0  0  0  0  0
    3.5118    8.5777    0.5384 C   0  0  0  0  0
    2.7591    7.4453    0.8323 C   0  0  0  0  0
    3.1855    6.1865    0.3962 C   0  0  0  0  0
    4.3795    6.0374   -0.3290 C   0  0  0  0  0
    8.0278    5.9421   -0.1654 C   0  0  0  0  0
    7.6962    5.5868    1.1561 C   0  0  0  0  0
    8.6748    5.6704    2.1235 C   0  0  0  0  0
    9.9473    6.0988    1.8348 C   0  0  0  0  0
   10.3138    6.4695    0.5608 C   0  0  0  0  0
    9.3430    6.3916   -0.4445 C   0  0  0  0  0
   10.7519    6.1112    2.9309 O   0  0  0  0  0
    9.8385    5.6371    3.9422 C   0  0  0  0  0
    8.5166    5.3573    3.4370 O   0  0  0  0  0
    6.8331    3.5005   -1.8689 C   0  0  0  0  0
    7.9676    3.5378   -2.3187 O   0  0  0  0  0
    6.1601    2.3463   -1.8962 O   0  0  0  0  0
    0.2077   -1.2011   -1.1559 H   0  0  0  0  0
    1.3133   -0.5336   -2.3632 H   0  0  0  0  0
   -0.0324    0.4667   -1.6891 H   0  0  0  0  0
    3.1847    0.9516    1.3479 H   0  0  0  0  0
    4.6466    2.9350    1.2219 H   0  0  0  0  0
    3.0984    3.8043   -2.7085 H   0  0  0  0  0
    1.6600    1.8341   -2.5877 H   0  0  0  0  0
    7.5375    5.9197   -2.2499 H   0  0  0  0  0
    5.2880    9.3282   -0.4184 H   0  0  0  0  0
    3.1816    9.5574    0.8722 H   0  0  0  0  0
    1.8354    7.5378    1.3980 H   0  0  0  0  0
    2.5653    5.3257    0.6365 H   0  0  0  0  0
    6.7010    5.2599    1.4340 H   0  0  0  0  0
   11.3185    6.8123    0.3456 H   0  0  0  0  0
    9.6137    6.6857   -1.4579 H   0  0  0  0  0
   10.2473    4.7193    4.3811 H   0  0  0  0  0
    9.7595    6.3973    4.7281 H   0  0  0  0  0
    6.7803    1.7039   -2.2966 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 19  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 27  1  0  0  0
 21 22  2  0  0  0
 22 25  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL417050

>  <PubChem CID>
10916428

>  <Formula>
C24H18O6

>  <Molecular Weight>
402.402000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=C(C(OC3=CC=CC=C32)C4=CC5=C(C=C4)OCO5)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=C(C(OC3=CC=CC=C32)C4=CC5=C(C=C4)OCO5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H18O6/c1-27-16-9-6-14(7-10-16)21-17-4-2-3-5-18(17)30-23(22(21)24(25)26)15-8-11-19-20(12-15)29-13-28-19/h2-12,23H,13H2,1H3,(H,25,26)

>  <InChI Key>
CFNXHTFSBOPIFW-UHFFFAOYSA-N

