
 CHEMBL31662

 54 58  0  0  0  0  0  0  0  0999 V2000
    3.7614   -1.1142    1.9717 C   0  0  0  0  0
    3.2446   -0.7137    0.5987 C   0  0  0  0  0
    3.5939    0.7115    0.2562 C   0  0  0  0  0
    4.7727    1.0107   -0.4318 C   0  0  0  0  0
    5.0912    2.3352   -0.7551 C   0  0  0  0  0
    4.2527    3.4033   -0.3910 C   0  0  0  0  0
    3.0819    3.0858    0.3192 C   0  0  0  0  0
    2.7545    1.7620    0.6368 C   0  0  0  0  0
    4.5859    4.8008   -0.7441 C   0  0  0  0  0
    5.8996    5.2747   -0.7150 C   0  0  0  0  0
    6.2016    6.6064   -1.0578 C   0  0  0  0  0
    5.2309    7.5472   -1.4538 C   0  0  0  0  0
    3.9199    7.0415   -1.4906 C   0  0  0  0  0
    3.6038    5.7154   -1.1419 C   0  0  0  0  0
    5.6521    9.0245   -1.9149 C   0  0  0  0  0
    6.5424    9.8766   -0.9267 C   0  0  0  0  0
    5.2060   10.5314   -0.4534 C   0  0  0  0  0
    4.6831   10.2521   -1.8910 C   0  0  0  0  0
    3.1784   10.1404   -2.1222 C   0  0  0  0  0
    2.6026    9.7559   -3.1337 O   0  0  0  0  0
    2.4269   10.5491   -1.0739 O   0  0  0  0  0
    5.2346   12.0168   -0.0315 C   0  0  0  0  0
    5.5458   12.9860   -0.7127 O   0  0  0  0  0
    4.8632   12.2219    1.2538 O   0  0  0  0  0
    7.4958    9.2198    0.1605 C   0  0  0  0  0
    7.9361    9.9814    1.2681 C   0  0  0  0  0
    8.8555    9.4942    2.2045 C   0  0  0  0  0
    9.3892    8.2214    2.0583 C   0  0  0  0  0
    8.9857    7.4352    0.9869 C   0  0  0  0  0
    8.0415    7.9244    0.0682 C   0  0  0  0  0
    7.6256    6.9825   -0.9872 C   0  0  0  0  0
    8.4557    6.3943   -1.6692 O   0  0  0  0  0
    3.4895   -2.1519    2.1895 H   0  0  0  0  0
    3.3364   -0.4805    2.7573 H   0  0  0  0  0
    4.8521   -1.0307    2.0253 H   0  0  0  0  0
    2.1561   -0.8438    0.5599 H   0  0  0  0  0
    3.6565   -1.3880   -0.1621 H   0  0  0  0  0
    5.4514    0.2152   -0.7319 H   0  0  0  0  0
    6.0058    2.5187   -1.3159 H   0  0  0  0  0
    2.4060    3.8730    0.6463 H   0  0  0  0  0
    1.8366    1.5598    1.1842 H   0  0  0  0  0
    6.7147    4.6171   -0.4164 H   0  0  0  0  0
    3.0937    7.6564   -1.8302 H   0  0  0  0  0
    2.5643    5.4008   -1.2234 H   0  0  0  0  0
    6.1309    8.9391   -2.9033 H   0  0  0  0  0
    7.1508   10.5959   -1.5038 H   0  0  0  0  0
    4.6945    9.9187    0.3055 H   0  0  0  0  0
    5.0488   11.0190   -2.5985 H   0  0  0  0  0
    1.5030   10.4533   -1.3913 H   0  0  0  0  0
    4.8993   13.1963    1.3598 H   0  0  0  0  0
    7.5695   10.9986    1.3991 H   0  0  0  0  0
    9.1655   10.1212    3.0372 H   0  0  0  0  0
   10.1151    7.8431    2.7726 H   0  0  0  0  0
    9.3981    6.4352    0.8656 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
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 15 45  1  0  0  0
 16 25  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 49  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL31662

>  <PubChem CID>
44279370

>  <Formula>
C27H22O5

>  <Molecular Weight>
426.468000

>  <IUPAC Name>


>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=CC=C(C=C1)C2=CC3=C(C=C2)C4C(C(C4C(=O)O)C(=O)O)C5=CC=CC=C5C3=O

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)C2=CC3=C(C=C2)[C@@H]4[C@@H]([C@@H]([C@@H]4C(=O)O)C(=O)O)C5=CC=CC=C5C3=O

>  <InChI Std. ID>
InChI=1S/C27H22O5/c1-2-14-7-9-15(10-8-14)16-11-12-18-20(13-16)25(28)19-6-4-3-5-17(19)21-22(18)24(27(31)32)23(21)26(29)30/h3-13,21-24H,2H2,1H3,(H,29,30)(H,31,32)/t21-,22+,23-,24+/m0/s1

>  <InChI Key>
AAQHGXPJHYKNDF-UARRHKHWSA-N

