
 CHEMBL491762

 53 56  0  0  0  0  0  0  0  0999 V2000
    1.3303   -1.9669   -0.7629 C   0  0  0  0  0
    1.1236   -0.4398   -0.8274 C   0  0  0  0  0
    2.3004    0.3048   -0.1729 C   0  0  0  0  0
    3.5517    0.2947   -1.0065 C   0  0  0  0  0
    3.5983    0.0547   -2.3319 C   0  0  0  0  0
    2.2932   -0.0502   -3.0629 C   0  0  0  0  0
    2.2583   -0.0813   -4.2922 O   0  0  0  0  0
    0.9942    0.0224   -2.2833 C   0  0  0  0  0
    4.8951   -0.0664   -3.1270 C   0  0  0  0  0
    4.9955   -1.3591   -3.9166 C   0  0  0  0  0
    5.0191   -2.6057   -3.2702 C   0  0  0  0  0
    5.1094   -3.7835   -4.0138 C   0  0  0  0  0
    5.1773   -3.7283   -5.4054 C   0  0  0  0  0
    5.1617   -2.4946   -6.0557 C   0  0  0  0  0
    5.0793   -1.3160   -5.3136 C   0  0  0  0  0
    5.0898   -0.1380   -6.0257 O   0  0  0  0  0
    5.1990    1.0605   -5.3338 C   0  0  0  0  0
    5.1397    1.1368   -3.9939 C   0  0  0  0  0
    5.3890    2.4388   -3.3206 C   0  0  0  0  0
    5.5222    2.4764   -2.0943 O   0  0  0  0  0
    5.5728    3.6828   -4.1666 C   0  0  0  0  0
    4.9143    3.5759   -5.5530 C   0  0  0  0  0
    5.3566    2.2587   -6.2267 C   0  0  0  0  0
    3.3769    3.6377   -5.4231 C   0  0  0  0  0
    5.3648    4.7633   -6.4223 C   0  0  0  0  0
    4.6902    0.5920   -0.2794 O   0  0  0  0  0
   -0.1728   -0.1005   -0.0696 C   0  0  0  0  0
    2.2360   -2.2892   -1.2859 H   0  0  0  0  0
    0.4846   -2.4956   -1.2176 H   0  0  0  0  0
    1.4121   -2.3073    0.2756 H   0  0  0  0  0
    2.5127   -0.1411    0.8076 H   0  0  0  0  0
    2.0330    1.3535    0.0128 H   0  0  0  0  0
    0.6578    1.0661   -2.3288 H   0  0  0  0  0
    0.2499   -0.5902   -2.8066 H   0  0  0  0  0
    5.7464   -0.1189   -2.4320 H   0  0  0  0  0
    4.9676   -2.6641   -2.1848 H   0  0  0  0  0
    5.1248   -4.7455   -3.5076 H   0  0  0  0  0
    5.2432   -4.6457   -5.9843 H   0  0  0  0  0
    5.2159   -2.4503   -7.1398 H   0  0  0  0  0
    5.1547    4.5339   -3.6158 H   0  0  0  0  0
    6.6537    3.8433   -4.2645 H   0  0  0  0  0
    6.4105    2.3183   -6.5286 H   0  0  0  0  0
    4.7752    2.1088   -7.1458 H   0  0  0  0  0
    2.9750    2.8312   -4.8022 H   0  0  0  0  0
    2.8976    3.5645   -6.4060 H   0  0  0  0  0
    3.0600    4.5846   -4.9710 H   0  0  0  0  0
    6.4532    4.7742   -6.5480 H   0  0  0  0  0
    5.0734    5.7177   -5.9694 H   0  0  0  0  0
    4.9152    4.7150   -7.4205 H   0  0  0  0  0
    5.1860    1.2846   -0.7778 H   0  0  0  0  0
   -0.3739    0.9767   -0.0872 H   0  0  0  0  0
   -0.1097   -0.4092    0.9799 H   0  0  0  0  0
   -1.0363   -0.6055   -0.5170 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
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 12 37  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 23  1  0  0  0
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 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
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 22 25  1  0  0  0
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 27 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL491762

>  <PubChem CID>
624746

>  <Formula>
C23H26O4

>  <Molecular Weight>
366.457000

>  <IUPAC Name>
9-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-one

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(CC(=C(C(=O)C1)C2C3=CC=CC=C3OC4=C2C(=O)CC(C4)(C)C)O)C

>  <Isomeric SMILES>
CC1(CC(=C(C(=O)C1)C2C3=CC=CC=C3OC4=C2C(=O)CC(C4)(C)C)O)C

>  <InChI Std. ID>
InChI=1S/C23H26O4/c1-22(2)9-14(24)20(15(25)10-22)19-13-7-5-6-8-17(13)27-18-12-23(3,4)11-16(26)21(18)19/h5-8,19,24H,9-12H2,1-4H3

>  <InChI Key>
CCJIUBMPDVWYLU-UHFFFAOYSA-N

