
 CHEMBL288758

 66 68  0  0  0  0  0  0  0  0999 V2000
    4.7081   10.2913  -10.0463 C   0  0  0  0  0
    4.9834   10.5310   -8.5704 C   0  0  0  0  0
    6.0628    9.5871   -8.0418 C   0  0  0  0  0
    6.3234    9.8182   -6.5524 C   0  0  0  0  0
    7.4251    8.8942   -6.0319 C   0  0  0  0  0
    7.6565    9.0909   -4.5328 C   0  0  0  0  0
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    8.9705    8.3234   -2.5136 C   0  0  0  0  0
   10.1368    7.4657   -2.0284 C   0  0  0  0  0
   10.2467    7.4631   -0.5058 C   0  0  0  0  0
   11.3130    6.6060   -0.0935 O   0  0  0  0  0
   12.5987    7.0798   -0.0906 C   0  0  0  0  0
   13.6070    6.0939   -0.0090 C   0  0  0  0  0
   14.9608    6.4852   -0.0188 C   0  0  0  0  0
   15.2952    7.8363   -0.0724 C   0  0  0  0  0
   14.2986    8.8100   -0.1329 C   0  0  0  0  0
   12.9539    8.4309   -0.1460 C   0  0  0  0  0
   16.7151    8.2222   -0.0718 C   0  0  0  0  0
   17.0600    9.3946   -0.1094 O   0  0  0  0  0
   17.6986    7.1312   -0.0346 C   0  0  0  0  0
   17.2304    5.8205   -0.0041 C   0  0  0  0  0
   15.9022    5.4821    0.0124 O   0  0  0  0  0
   18.1386    4.7612    0.0106 C   0  0  0  0  0
   19.5124    5.0174   -0.0072 C   0  0  0  0  0
   19.9822    6.3380   -0.0351 C   0  0  0  0  0
   19.0710    7.4006   -0.0435 C   0  0  0  0  0
   21.4303    6.6507   -0.0582 C   0  0  0  0  0
   21.9232    7.7539    0.0749 O   0  0  0  0  0
   22.1917    5.5651   -0.2795 O   0  0  0  0  0
   13.2406    4.6238    0.0253 C   0  0  0  0  0
   13.1014    4.0632   -1.3828 C   0  0  0  0  0
   12.6923    2.6194   -1.3168 C   0  0  0  0  0
   13.4803    1.6863   -1.3243 O   0  0  0  0  0
   11.3564    2.4453   -1.2109 O   0  0  0  0  0
    3.9388   10.9820  -10.4054 H   0  0  0  0  0
    4.3543    9.2697  -10.2181 H   0  0  0  0  0
    5.6114   10.4476  -10.6447 H   0  0  0  0  0
    4.0552   10.3912   -8.0042 H   0  0  0  0  0
    5.2973   11.5716   -8.4275 H   0  0  0  0  0
    6.9910    9.7382   -8.6063 H   0  0  0  0  0
    5.7529    8.5472   -8.2024 H   0  0  0  0  0
    5.3992    9.6451   -5.9877 H   0  0  0  0  0
    6.6134   10.8628   -6.3865 H   0  0  0  0  0
    8.3559    9.0900   -6.5781 H   0  0  0  0  0
    7.1511    7.8497   -6.2249 H   0  0  0  0  0
    6.7329    8.8617   -3.9875 H   0  0  0  0  0
    7.9004   10.1407   -4.3299 H   0  0  0  0  0
    9.7233    8.4679   -4.5354 H   0  0  0  0  0
    8.5751    7.1522   -4.2812 H   0  0  0  0  0
    8.0469    8.0136   -2.0100 H   0  0  0  0  0
    9.1508    9.3712   -2.2449 H   0  0  0  0  0
   11.0723    7.8245   -2.4736 H   0  0  0  0  0
   10.0186    6.4315   -2.3764 H   0  0  0  0  0
    9.3307    7.0280   -0.0884 H   0  0  0  0  0
   10.3147    8.4675   -0.0775 H   0  0  0  0  0
   14.5650    9.8648   -0.1730 H   0  0  0  0  0
   12.2157    9.2240   -0.1918 H   0  0  0  0  0
   17.7798    3.7342    0.0327 H   0  0  0  0  0
   20.2081    4.1807    0.0028 H   0  0  0  0  0
   19.4249    8.4303   -0.0649 H   0  0  0  0  0
   23.1053    5.9204   -0.3016 H   0  0  0  0  0
   12.3125    4.4801    0.5932 H   0  0  0  0  0
   13.9900    4.0550    0.5905 H   0  0  0  0  0
   14.0493    4.1239   -1.9312 H   0  0  0  0  0
   12.3719    4.6205   -1.9823 H   0  0  0  0  0
   10.8495    3.2799   -1.1917 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  8 51  1  0  0  0
  9 10  1  0  0  0
  9 52  1  0  0  0
  9 53  1  0  0  0
 10 11  1  0  0  0
 10 54  1  0  0  0
 10 55  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 56  1  0  0  0
 17 57  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 26  1  0  0  0
 20 21  2  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 23 24  2  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 60  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL288758

>  <PubChem CID>
9934323

>  <Formula>
C27H32O7

>  <Molecular Weight>
468.546000

>  <IUPAC Name>
5-(2-carboxyethyl)-6-decoxy-9-oxoxanthene-2-carboxylic acid

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCCCCCCCOC1=C(C2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)O)CCC(=O)O

>  <Isomeric SMILES>
CCCCCCCCCCOC1=C(C2=C(C=C1)C(=O)C3=C(O2)C=CC(=C3)C(=O)O)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C27H32O7/c1-2-3-4-5-6-7-8-9-16-33-22-14-11-20-25(30)21-17-18(27(31)32)10-13-23(21)34-26(20)19(22)12-15-24(28)29/h10-11,13-14,17H,2-9,12,15-16H2,1H3,(H,28,29)(H,31,32)

>  <InChI Key>
BEMBIACANGICCA-UHFFFAOYSA-N

