
 CHEMBL269409

 57 62  0  0  0  0  0  0  0  0999 V2000
    0.1983    1.5145    0.4031 C   0  0  0  0  0
    1.4267    1.5833    1.1177 O   0  0  0  0  0
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    5.5553    5.1399   -0.6435 C   0  0  0  0  0
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    4.8886    8.4936   -0.4840 O   0  0  0  0  0
    5.3824    6.3500    0.0715 O   0  0  0  0  0
    4.8506    7.6586   -3.3675 C   0  0  0  0  0
    4.0302    7.1815   -4.4048 C   0  0  0  0  0
    3.7123    8.0335   -5.4431 C   0  0  0  0  0
    4.1351    9.3378   -5.4730 C   0  0  0  0  0
    4.9117    9.8615   -4.4660 C   0  0  0  0  0
    5.2762    9.0104   -3.4169 C   0  0  0  0  0
    3.6895   10.0072   -6.5677 O   0  0  0  0  0
    2.9630    8.9622   -7.2464 C   0  0  0  0  0
    2.9496    7.7121   -6.5241 O   0  0  0  0  0
    5.5995    4.4660   -3.1650 C   0  0  0  0  0
    6.9570    3.8077   -3.3418 C   0  0  0  0  0
    7.2298    2.6635   -2.5660 C   0  0  0  0  0
    8.4283    1.9721   -2.6971 C   0  0  0  0  0
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    9.1333    3.5198   -4.4278 C   0  0  0  0  0
   10.0931    3.9035   -5.3789 C   0  0  0  0  0
    9.8821    5.0002   -6.2101 C   0  0  0  0  0
    8.7107    5.7350   -6.0906 C   0  0  0  0  0
    7.7496    5.3709   -5.1422 C   0  0  0  0  0
    7.9226    4.2524   -4.2928 C   0  0  0  0  0
    6.8284    4.6247   -0.3028 O   0  0  0  0  0
   -0.3790    0.6796    0.8114 H   0  0  0  0  0
    0.3717    1.3136   -0.6599 H   0  0  0  0  0
   -0.3947    2.4245    0.5407 H   0  0  0  0  0
    3.8826    1.4177    1.7154 H   0  0  0  0  0
    5.7060    2.8995    0.9919 H   0  0  0  0  0
    2.8324    5.2890   -1.1817 H   0  0  0  0  0
    1.0539    3.8139   -0.4710 H   0  0  0  0  0
    3.6164    6.1800   -4.4045 H   0  0  0  0  0
    5.2196   10.9013   -4.4780 H   0  0  0  0  0
    5.8807    9.4281   -2.6112 H   0  0  0  0  0
    1.9281    9.2909   -7.3961 H   0  0  0  0  0
    3.4251    8.7967   -8.2267 H   0  0  0  0  0
    5.2812    4.8428   -4.1380 H   0  0  0  0  0
    4.8612    3.6784   -2.9592 H   0  0  0  0  0
    6.4987    2.2981   -1.8463 H   0  0  0  0  0
    8.6215    1.0948   -2.0848 H   0  0  0  0  0
   10.2975    1.8345   -3.7216 H   0  0  0  0  0
   11.0165    3.3373   -5.4886 H   0  0  0  0  0
   10.6292    5.2754   -6.9493 H   0  0  0  0  0
    8.5376    6.5905   -6.7380 H   0  0  0  0  0
    6.8516    5.9793   -5.0933 H   0  0  0  0  0
    7.4862    5.1165   -0.8206 H   0  0  0  0  0
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  1 36  1  0  0  0
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  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
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  7 41  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL269409

>  <PubChem CID>
10647898

>  <Formula>
C29H22O6

>  <Molecular Weight>
466.489000

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

>  <XlogP>
5.3

>  <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=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=CC=CC6=CC=CC=C65)O

>  <InChI Std. ID>
InChI=1S/C29H22O6/c1-32-22-12-10-21(11-13-22)29(31)24(15-19-7-4-6-18-5-2-3-8-23(18)19)27(28(30)35-29)20-9-14-25-26(16-20)34-17-33-25/h2-14,16,31H,15,17H2,1H3

>  <InChI Key>
BEOPICWDIUVLRU-UHFFFAOYSA-N

