
 CHEMBL65939

 70 75  0  0  0  0  0  0  0  0999 V2000
    0.5768    1.1167    0.3476 C   0  0  0  0  0
    1.8440    1.1735    0.9931 O   0  0  0  0  0
    2.7228    2.0960    0.4958 C   0  0  0  0  0
    4.0681    1.8381    0.7529 C   0  0  0  0  0
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    3.7226    8.7780   -4.8009 C   0  0  0  0  0
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    4.0066   10.8569   -5.6712 O   0  0  0  0  0
    2.9564   10.1112   -6.3203 C   0  0  0  0  0
    2.7565    8.7961   -5.7585 O   0  0  0  0  0
    5.3129    4.6245   -3.5089 C   0  0  0  0  0
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    6.8353    5.4078   -5.3673 C   0  0  0  0  0
    9.2572    2.0746   -4.8033 O   0  0  0  0  0
   10.6822    2.2332   -4.8501 C   0  0  0  0  0
   11.2217    2.6377   -3.4679 C   0  0  0  0  0
   12.6647    2.9067   -3.4597 N   0  0  0  0  0
   13.4865    1.7365   -3.7728 C   0  0  0  0  0
   14.8754    2.1561   -3.3135 C   0  0  0  0  0
   14.6401    3.2223   -2.2497 C   0  0  0  0  0
   13.1284    3.3463   -2.1411 C   0  0  0  0  0
    7.0602    4.0996   -1.0781 O   0  0  0  0  0
    0.0473    0.2382    0.7286 H   0  0  0  0  0
    0.6874    0.9972   -0.7355 H   0  0  0  0  0
   -0.0283    1.9971    0.5866 H   0  0  0  0  0
    4.3492    0.9535    1.3195 H   0  0  0  0  0
    6.1039    2.4656    0.4939 H   0  0  0  0  0
    3.0462    5.0258   -1.1755 H   0  0  0  0  0
    1.3344    3.5162   -0.3720 H   0  0  0  0  0
    3.3635    6.8405   -3.9955 H   0  0  0  0  0
    5.9985   11.0722   -3.8023 H   0  0  0  0  0
    6.5628    9.2188   -2.2665 H   0  0  0  0  0
    2.0199   10.6742   -6.2357 H   0  0  0  0  0
    3.2084   10.0042   -7.3819 H   0  0  0  0  0
    4.5062    5.0230   -4.1309 H   0  0  0  0  0
    4.9484    3.6253   -3.2376 H   0  0  0  0  0
    7.1867    2.6169   -3.4468 H   0  0  0  0  0
    9.5895    3.9831   -6.7387 H   0  0  0  0  0
    8.1324    5.9391   -7.0027 H   0  0  0  0  0
    6.1874    6.2665   -5.5294 H   0  0  0  0  0
   11.0154    2.9320   -5.6235 H   0  0  0  0  0
   11.0851    1.2529   -5.1287 H   0  0  0  0  0
   10.9540    1.8617   -2.7382 H   0  0  0  0  0
   10.6929    3.5439   -3.1456 H   0  0  0  0  0
   13.4822    1.4964   -4.8404 H   0  0  0  0  0
   13.1604    0.8512   -3.2115 H   0  0  0  0  0
   15.4405    1.3061   -2.9182 H   0  0  0  0  0
   15.4483    2.5830   -4.1453 H   0  0  0  0  0
   15.0914    2.9461   -1.2914 H   0  0  0  0  0
   15.0862    4.1711   -2.5704 H   0  0  0  0  0
   12.7595    2.6895   -1.3426 H   0  0  0  0  0
   12.8239    4.3734   -1.9171 H   0  0  0  0  0
    7.6296    4.6202   -1.6672 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL65939

>  <PubChem CID>
10673756

>  <Formula>
C31H31NO7

>  <Molecular Weight>
529.589000

>  <IUPAC Name>
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]furan-2-one

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2(C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)CC5=CC(=CC=C5)OCCN6CCCC6)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2(C(=C(C(=O)O2)C3=CC4=C(C=C3)OCO4)CC5=CC(=CC=C5)OCCN6CCCC6)O

>  <InChI Std. ID>
InChI=1S/C31H31NO7/c1-35-24-10-8-23(9-11-24)31(34)26(29(30(33)39-31)22-7-12-27-28(19-22)38-20-37-27)18-21-5-4-6-25(17-21)36-16-15-32-13-2-3-14-32/h4-12,17,19,34H,2-3,13-16,18,20H2,1H3

>  <InChI Key>
BCGHSMJUTFDZQE-UHFFFAOYSA-N

