
 CHEMBL293702

 50 53  0  0  0  0  0  0  0  0999 V2000
    4.9903    1.2193   -6.0041 C   0  0  0  0  0
    5.7074    1.2158   -4.6635 C   0  0  0  0  0
    5.1553    2.2953   -3.7345 C   0  0  0  0  0
    5.8884    2.3070   -2.3949 C   0  0  0  0  0
    5.3291    3.3830   -1.4695 C   0  0  0  0  0
    5.9846    3.3217   -0.1964 O   0  0  0  0  0
    6.9635    4.2765   -0.0397 C   0  0  0  0  0
    8.2810    4.0146    0.0118 C   0  0  0  0  0
    9.2912    5.1186    0.2040 C   0  0  0  0  0
    8.8155    6.4376   -0.1508 O   0  0  0  0  0
    7.4959    6.6841    0.1155 C   0  0  0  0  0
    7.1359    8.0225    0.2728 C   0  0  0  0  0
    5.8178    8.3556    0.5765 C   0  0  0  0  0
    4.8635    7.3501    0.7188 C   0  0  0  0  0
    5.2228    6.0118    0.5361 C   0  0  0  0  0
    6.5416    5.6652    0.2114 C   0  0  0  0  0
    9.8870    5.1888    1.6111 C   0  0  0  0  0
   11.2565    5.4738    1.7665 C   0  0  0  0  0
   11.7661    5.5681    3.0456 C   0  0  0  0  0
   10.9767    5.3974    4.1572 C   0  0  0  0  0
    9.6322    5.1264    4.0544 C   0  0  0  0  0
    9.0855    5.0274    2.7710 C   0  0  0  0  0
   11.6722    5.5349    5.3171 O   0  0  0  0  0
   12.9921    5.8147    4.8078 C   0  0  0  0  0
   13.0602    5.8374    3.3667 O   0  0  0  0  0
    8.8736    2.6792   -0.1593 C   0  0  0  0  0
    9.9935    2.4637   -0.5917 O   0  0  0  0  0
    8.1033    1.6705    0.2728 O   0  0  0  0  0
    5.3945    0.4358   -6.6524 H   0  0  0  0  0
    5.1165    2.1803   -6.5132 H   0  0  0  0  0
    3.9186    1.0364   -5.8765 H   0  0  0  0  0
    6.7790    1.3773   -4.8280 H   0  0  0  0  0
    5.5949    0.2304   -4.1968 H   0  0  0  0  0
    4.0851    2.1228   -3.5666 H   0  0  0  0  0
    5.2522    3.2774   -4.2133 H   0  0  0  0  0
    6.9592    2.4802   -2.5550 H   0  0  0  0  0
    5.8089    1.3280   -1.9064 H   0  0  0  0  0
    4.2659    3.1914   -1.2846 H   0  0  0  0  0
    5.4029    4.3735   -1.9360 H   0  0  0  0  0
   10.1135    4.9429   -0.5020 H   0  0  0  0  0
    7.8874    8.8014    0.1749 H   0  0  0  0  0
    5.5383    9.3973    0.7116 H   0  0  0  0  0
    3.8373    7.6067    0.9699 H   0  0  0  0  0
    4.4632    5.2425    0.6540 H   0  0  0  0  0
   11.9064    5.6243    0.9104 H   0  0  0  0  0
    9.0164    5.0016    4.9378 H   0  0  0  0  0
    8.0188    4.8290    2.6858 H   0  0  0  0  0
   13.3147    6.7901    5.1897 H   0  0  0  0  0
   13.6803    5.0467    5.1793 H   0  0  0  0  0
    8.6427    0.8687    0.1200 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 25  1  0  0  0
 19 20  2  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL293702

>  <PubChem CID>
11783885

>  <Formula>
C22H22O6

>  <Molecular Weight>
382.412000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCOC1=C(C(OC2=CC=CC=C21)C3=CC4=C(C=C3)OCO4)C(=O)O

>  <Isomeric SMILES>
CCCCCOC1=C(C(OC2=CC=CC=C21)C3=CC4=C(C=C3)OCO4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H22O6/c1-2-3-6-11-25-21-15-7-4-5-8-16(15)28-20(19(21)22(23)24)14-9-10-17-18(12-14)27-13-26-17/h4-5,7-10,12,20H,2-3,6,11,13H2,1H3,(H,23,24)

>  <InChI Key>
ARAWMFVXKCGSKN-UHFFFAOYSA-N

