
 CHEMBL10733

 51 55  0  0  0  0  0  0  0  0999 V2000
   -0.9190    3.6567    0.5490 C   0  0  0  0  0
    0.2665    3.4456    1.3105 O   0  0  0  0  0
    1.3815    4.0756    0.8315 C   0  0  0  0  0
    2.5929    3.4296    1.0714 C   0  0  0  0  0
    3.7963    3.9679    0.6001 C   0  0  0  0  0
    3.8153    5.1828   -0.1041 C   0  0  0  0  0
    2.5833    5.8476   -0.2859 C   0  0  0  0  0
    1.3804    5.2995    0.1710 C   0  0  0  0  0
    5.1006    5.7630   -0.6990 C   0  0  0  0  0
    5.0914    5.8957   -2.1849 C   0  0  0  0  0
    5.0241    7.1888   -2.5229 C   0  0  0  0  0
    5.1063    7.9532   -1.2671 C   0  0  0  0  0
    5.0661    9.1639   -1.1703 O   0  0  0  0  0
    5.2281    7.0982   -0.2218 O   0  0  0  0  0
    4.8891    7.7994   -3.8366 C   0  0  0  0  0
    6.0108    8.2542   -4.5409 C   0  0  0  0  0
    5.7959    8.8824   -5.7510 C   0  0  0  0  0
    4.5327    9.0579   -6.2671 C   0  0  0  0  0
    3.4103    8.6092   -5.6080 C   0  0  0  0  0
    3.5946    7.9720   -4.3780 C   0  0  0  0  0
    4.5425    9.7156   -7.4566 O   0  0  0  0  0
    5.9542    9.9654   -7.6161 C   0  0  0  0  0
    6.7592    9.4056   -6.5568 O   0  0  0  0  0
    5.2098    4.7242   -3.1145 C   0  0  0  0  0
    4.1768    3.6390   -2.9246 C   0  0  0  0  0
    4.5573    2.3786   -2.4364 C   0  0  0  0  0
    3.5987    1.3918   -2.1956 C   0  0  0  0  0
    2.2551    1.6595   -2.4443 C   0  0  0  0  0
    1.8651    2.8945   -2.9577 C   0  0  0  0  0
    2.8242    3.8787   -3.2069 C   0  0  0  0  0
    1.0672    0.4619   -2.1053 Cl  0  0  0  0  0
    6.2666    5.0588   -0.3156 O   0  0  0  0  0
   -1.6757    2.9518    0.9065 H   0  0  0  0  0
   -0.7509    3.4562   -0.5152 H   0  0  0  0  0
   -1.3117    4.6671    0.6998 H   0  0  0  0  0
    2.5970    2.4801    1.6012 H   0  0  0  0  0
    4.7086    3.3990    0.7630 H   0  0  0  0  0
    2.5390    6.8029   -0.8047 H   0  0  0  0  0
    0.4630    5.8541    0.0043 H   0  0  0  0  0
    7.0169    8.1476   -4.1498 H   0  0  0  0  0
    2.4199    8.7629   -6.0213 H   0  0  0  0  0
    2.7196    7.6332   -3.8268 H   0  0  0  0  0
    6.2792    9.5344   -8.5697 H   0  0  0  0  0
    6.1174   11.0492   -7.6457 H   0  0  0  0  0
    6.2141    4.2965   -2.9957 H   0  0  0  0  0
    5.1622    5.0439   -4.1631 H   0  0  0  0  0
    5.6017    2.1646   -2.2174 H   0  0  0  0  0
    3.9047    0.4268   -1.8007 H   0  0  0  0  0
    0.8164    3.1019   -3.1495 H   0  0  0  0  0
    2.5053    4.8428   -3.5949 H   0  0  0  0  0
    6.2403    5.0601    0.6557 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 32  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 40  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 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
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 22 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
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 29 49  1  0  0  0
 30 50  1  0  0  0
 32 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL10733

>  <PubChem CID>
11744509

>  <Formula>
C25H19ClO6

>  <Molecular Weight>
450.871000

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

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C25H19ClO6/c1-29-19-9-5-17(6-10-19)25(28)20(12-15-2-7-18(26)8-3-15)23(24(27)32-25)16-4-11-21-22(13-16)31-14-30-21/h2-11,13,28H,12,14H2,1H3

>  <InChI Key>
BIXNVCGHAZAOLY-UHFFFAOYSA-N

