
 CHEMBL62762

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.0177    1.6005   -2.9002 C   0  0  0  0  0
    3.5055    1.3218   -3.0401 C   0  0  0  0  0
    4.3101    1.9945   -1.9265 C   0  0  0  0  0
    5.7971    1.6484   -2.0321 C   0  0  0  0  0
    6.6237    2.3012   -0.9237 C   0  0  0  0  0
    6.7644    3.6947   -1.2190 O   0  0  0  0  0
    7.7324    4.3855   -0.5337 C   0  0  0  0  0
    9.0391    4.0818   -0.3824 C   0  0  0  0  0
    9.9576    4.9756    0.4124 C   0  0  0  0  0
    9.6089    6.3725    0.2964 O   0  0  0  0  0
    8.2654    6.6179    0.4116 C   0  0  0  0  0
    7.2926    5.6682    0.0665 C   0  0  0  0  0
    5.9460    5.9673    0.3315 C   0  0  0  0  0
    5.5933    7.1844    0.9269 C   0  0  0  0  0
    6.5791    8.1433    1.1773 C   0  0  0  0  0
    7.9158    7.8671    0.9138 C   0  0  0  0  0
    4.3418    7.5764    1.3136 O   0  0  0  0  0
    3.2928    6.6078    1.3702 C   0  0  0  0  0
    2.4164    6.9656    2.5695 C   0  0  0  0  0
    2.4873    6.6901    0.0801 C   0  0  0  0  0
   10.1199    4.6121    1.8920 C   0  0  0  0  0
   11.3895    4.7331    2.4880 C   0  0  0  0  0
   11.5182    4.4339    3.8294 C   0  0  0  0  0
   10.4469    4.0394    4.5931 C   0  0  0  0  0
    9.1846    3.9241    4.0611 C   0  0  0  0  0
    9.0246    4.2117    2.7017 C   0  0  0  0  0
   10.7884    3.7949    5.8856 O   0  0  0  0  0
   12.2066    4.0499    5.8410 C   0  0  0  0  0
   12.6720    4.4894    4.5479 O   0  0  0  0  0
    9.7492    2.9628   -1.0161 C   0  0  0  0  0
   10.6469    2.3193   -0.5062 O   0  0  0  0  0
    9.3936    2.7654   -2.2947 O   0  0  0  0  0
    1.4614    1.1011   -3.6998 H   0  0  0  0  0
    1.8119    2.6737   -2.9612 H   0  0  0  0  0
    1.6382    1.2309   -1.9420 H   0  0  0  0  0
    3.8500    1.6804   -4.0171 H   0  0  0  0  0
    3.6691    0.2378   -3.0173 H   0  0  0  0  0
    3.9311    1.6631   -0.9520 H   0  0  0  0  0
    4.1722    3.0809   -1.9757 H   0  0  0  0  0
    6.1747    1.9713   -3.0107 H   0  0  0  0  0
    5.9159    0.5599   -1.9732 H   0  0  0  0  0
    7.5832    1.7843   -0.8764 H   0  0  0  0  0
    6.1351    2.1852    0.0504 H   0  0  0  0  0
   10.9528    4.9205   -0.0501 H   0  0  0  0  0
    5.1903    5.2310    0.0783 H   0  0  0  0  0
    6.3042    9.1039    1.6063 H   0  0  0  0  0
    8.6827    8.6026    1.1382 H   0  0  0  0  0
    3.6685    5.5923    1.5375 H   0  0  0  0  0
    2.0400    7.9918    2.4943 H   0  0  0  0  0
    2.9999    6.9132    3.4957 H   0  0  0  0  0
    1.5650    6.2836    2.6577 H   0  0  0  0  0
    2.0848    7.6996   -0.0620 H   0  0  0  0  0
    1.6563    5.9789    0.0845 H   0  0  0  0  0
    3.1204    6.4827   -0.7883 H   0  0  0  0  0
   12.2559    5.0554    1.9198 H   0  0  0  0  0
    8.3429    3.6248    4.6749 H   0  0  0  0  0
    8.0228    4.1301    2.2885 H   0  0  0  0  0
   12.4473    4.8208    6.5817 H   0  0  0  0  0
   12.7347    3.1275    6.1079 H   0  0  0  0  0
    9.9821    2.0471   -2.6052 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 29  1  0  0  0
 23 24  2  0  0  0
 24 27  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL62762

>  <PubChem CID>
10983045

>  <Formula>
C25H28O7

>  <Molecular Weight>
440.492000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCOC1=C(C(OC2=C1C=C(C=C2)OC(C)C)C3=CC4=C(C=C3)OCO4)C(=O)O

>  <Isomeric SMILES>
CCCCCOC1=C(C(OC2=C1C=C(C=C2)OC(C)C)C3=CC4=C(C=C3)OCO4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H28O7/c1-4-5-6-11-28-24-18-13-17(31-15(2)3)8-10-19(18)32-23(22(24)25(26)27)16-7-9-20-21(12-16)30-14-29-20/h7-10,12-13,15,23H,4-6,11,14H2,1-3H3,(H,26,27)

>  <InChI Key>
FQYGJVMROUFQER-UHFFFAOYSA-N

