
 CHEMBL10860

 56 61  0  0  0  0  0  0  0  0999 V2000
    1.1643    0.3673   -0.6764 C   0  0  0  0  0
    1.0725    1.6078   -1.3680 O   0  0  0  0  0
    2.1389    2.4516   -1.2237 C   0  0  0  0  0
    3.4370    2.0691   -0.8944 C   0  0  0  0  0
    4.4481    3.0324   -0.7814 C   0  0  0  0  0
    4.1838    4.3976   -0.9893 C   0  0  0  0  0
    2.8691    4.7614   -1.3361 C   0  0  0  0  0
    1.8648    3.7973   -1.4614 C   0  0  0  0  0
    5.2792    5.4540   -0.8551 C   0  0  0  0  0
    5.5398    6.2099   -2.1152 C   0  0  0  0  0
    5.2661    7.5062   -1.9362 C   0  0  0  0  0
    4.8233    7.6544   -0.5384 C   0  0  0  0  0
    4.4728    8.6957   -0.0143 O   0  0  0  0  0
    4.8358    6.4432    0.0699 O   0  0  0  0  0
    5.3470    8.6010   -2.8912 C   0  0  0  0  0
    4.2354    8.9253   -3.6818 C   0  0  0  0  0
    4.3517    9.9907   -4.5497 C   0  0  0  0  0
    5.5119   10.7218   -4.6515 C   0  0  0  0  0
    6.6248   10.4247   -3.8956 C   0  0  0  0  0
    6.5391    9.3477   -3.0068 C   0  0  0  0  0
    5.4111   11.7316   -5.5563 O   0  0  0  0  0
    4.0502   11.5610   -6.0039 C   0  0  0  0  0
    3.3764   10.4475   -5.3805 O   0  0  0  0  0
    6.0106    5.5214   -3.3666 C   0  0  0  0  0
    7.4081    4.9260   -3.2771 C   0  0  0  0  0
    8.2464    5.5318   -2.3827 N   0  0  0  0  0
    9.5039    5.0551   -2.2825 C   0  0  0  0  0
    9.9812    3.9879   -3.0166 C   0  0  0  0  0
    9.1303    3.3644   -3.9317 C   0  0  0  0  0
    9.5877    2.2735   -4.6906 C   0  0  0  0  0
    8.7545    1.6423   -5.6123 C   0  0  0  0  0
    7.4553    2.0983   -5.7923 C   0  0  0  0  0
    6.9863    3.1831   -5.0466 C   0  0  0  0  0
    7.8066    3.8364   -4.0931 C   0  0  0  0  0
    6.4681    4.8773   -0.3409 O   0  0  0  0  0
    0.1921   -0.1292   -0.7530 H   0  0  0  0  0
    1.3784    0.5205    0.3872 H   0  0  0  0  0
    1.9082   -0.2890   -1.1384 H   0  0  0  0  0
    3.6998    1.0303   -0.7248 H   0  0  0  0  0
    5.4518    2.7029   -0.5151 H   0  0  0  0  0
    2.6061    5.8040   -1.5007 H   0  0  0  0  0
    0.8548    4.1020   -1.7251 H   0  0  0  0  0
    3.3017    8.3776   -3.6126 H   0  0  0  0  0
    7.5317   11.0125   -3.9806 H   0  0  0  0  0
    7.4025    9.0991   -2.3915 H   0  0  0  0  0
    3.4900   12.4777   -5.7857 H   0  0  0  0  0
    4.0565   11.4031   -7.0885 H   0  0  0  0  0
    6.0090    6.2142   -4.2164 H   0  0  0  0  0
    5.2786    4.7411   -3.5982 H   0  0  0  0  0
   10.1408    5.5665   -1.5657 H   0  0  0  0  0
   11.0033    3.6533   -2.8734 H   0  0  0  0  0
   10.6035    1.9025   -4.5680 H   0  0  0  0  0
    9.1215    0.7977   -6.1900 H   0  0  0  0  0
    6.8020    1.6109   -6.5121 H   0  0  0  0  0
    5.9643    3.5065   -5.2247 H   0  0  0  0  0
    7.2188    5.3064   -0.7953 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  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 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 23  1  0  0  0
 17 18  2  0  0  0
 18 21  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
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 30 31  1  0  0  0
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 31 32  2  0  0  0
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 33 55  1  0  0  0
 35 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL10860

>  <PubChem CID>
10671928

>  <Formula>
C28H21NO6

>  <Molecular Weight>
467.477000

>  <IUPAC Name>
3-(1,3-benzodioxol-5-yl)-5-hydroxy-4-(isoquinolin-1-ylmethyl)-5-(4-methoxyphenyl)furan-2-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)CC5=NC=CC6=CC=CC=C65)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2(C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)CC5=NC=CC6=CC=CC=C65)O

>  <InChI Std. ID>
InChI=1S/C28H21NO6/c1-32-20-9-7-19(8-10-20)28(31)22(15-23-21-5-3-2-4-17(21)12-13-29-23)26(27(30)35-28)18-6-11-24-25(14-18)34-16-33-24/h2-14,31H,15-16H2,1H3

>  <InChI Key>
AFZSZVWTPJVSMZ-UHFFFAOYSA-N

