
 CHEMBL20324

 64 67  0  0  0  0  0  0  0  0999 V2000
    0.4254    1.9488   -1.6089 C   0  0  0  0  0
    1.7665    1.2639   -1.3917 C   0  0  0  0  0
    2.9002    2.2884   -1.2261 C   0  0  0  0  0
    4.3246    1.7070   -0.9786 C   0  0  0  0  0
    4.7439    0.6975   -2.0883 C   0  0  0  0  0
    4.5350   -0.6444   -1.4532 C   0  0  0  0  0
    4.5138   -1.8862   -2.0646 C   0  0  0  0  0
    4.2578   -3.0119   -1.2713 C   0  0  0  0  0
    3.9977   -2.8902    0.1136 C   0  0  0  0  0
    4.0882   -1.6435    0.7304 C   0  0  0  0  0
    4.3322   -0.5515   -0.0812 C   0  0  0  0  0
    4.2906    0.8567    0.2875 C   0  0  0  0  0
    4.1748    1.2510    1.4363 O   0  0  0  0  0
    3.6710   -4.0292    0.8024 O   0  0  0  0  0
    2.5607   -3.9150    1.7031 C   0  0  0  0  0
    1.2417   -3.6788    1.0033 C   0  0  0  0  0
    0.6183   -4.7201    0.3020 C   0  0  0  0  0
   -0.6011   -4.5073   -0.3437 C   0  0  0  0  0
   -1.2002   -3.2493   -0.3099 C   0  0  0  0  0
   -0.5820   -2.2020    0.3701 C   0  0  0  0  0
    0.6309   -2.4155    1.0272 C   0  0  0  0  0
    4.1434   -4.2116   -1.9271 O   0  0  0  0  0
    5.2096   -5.1073   -1.5977 C   0  0  0  0  0
    4.6551   -6.5014   -1.4337 C   0  0  0  0  0
    4.1859   -7.2180   -2.5436 C   0  0  0  0  0
    3.6696   -8.5058   -2.3881 C   0  0  0  0  0
    3.6107   -9.0866   -1.1223 C   0  0  0  0  0
    4.0645   -8.3798   -0.0105 C   0  0  0  0  0
    4.5826   -7.0934   -0.1650 C   0  0  0  0  0
    5.3121    2.8865   -0.8207 C   0  0  0  0  0
    6.7413    2.5208   -0.4177 C   0  0  0  0  0
    7.5550    3.7733   -0.2433 C   0  0  0  0  0
    8.1011    4.4020   -1.1346 O   0  0  0  0  0
    7.5920    4.2014    1.0308 O   0  0  0  0  0
   -0.3642    1.2005   -1.7292 H   0  0  0  0  0
    0.4439    2.5719   -2.5082 H   0  0  0  0  0
    0.1658    2.5816   -0.7548 H   0  0  0  0  0
    1.9600    0.6074   -2.2460 H   0  0  0  0  0
    1.6877    0.6321   -0.5006 H   0  0  0  0  0
    2.6374    2.9496   -0.3891 H   0  0  0  0  0
    2.9307    2.9205   -2.1235 H   0  0  0  0  0
    5.7962    0.7945   -2.3704 H   0  0  0  0  0
    4.1422    0.8098   -2.9958 H   0  0  0  0  0
    4.6571   -1.9919   -3.1356 H   0  0  0  0  0
    3.9313   -1.4984    1.7919 H   0  0  0  0  0
    2.7478   -3.1704    2.4855 H   0  0  0  0  0
    2.4945   -4.8708    2.2382 H   0  0  0  0  0
    1.0856   -5.7020    0.2513 H   0  0  0  0  0
   -1.0790   -5.3229   -0.8794 H   0  0  0  0  0
   -2.1461   -3.0838   -0.8185 H   0  0  0  0  0
   -1.0430   -1.2177    0.3880 H   0  0  0  0  0
    1.0986   -1.5855    1.5516 H   0  0  0  0  0
    5.7749   -4.8102   -0.7044 H   0  0  0  0  0
    5.9231   -5.1037   -2.4315 H   0  0  0  0  0
    4.2148   -6.7697   -3.5342 H   0  0  0  0  0
    3.3087   -9.0538   -3.2543 H   0  0  0  0  0
    3.2066  -10.0881   -1.0015 H   0  0  0  0  0
    4.0125   -8.8279    0.9781 H   0  0  0  0  0
    4.9242   -6.5490    0.7126 H   0  0  0  0  0
    4.9181    3.5831   -0.0674 H   0  0  0  0  0
    5.3440    3.4530   -1.7612 H   0  0  0  0  0
    7.2417    1.9098   -1.1751 H   0  0  0  0  0
    6.7707    1.9498    0.5164 H   0  0  0  0  0
    8.1099    5.0323    0.9980 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 30  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 22  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL20324

>  <PubChem CID>
9933857

>  <Formula>
C29H30O5

>  <Molecular Weight>
458.554000

>  <IUPAC Name>
3-[3-oxo-5,6-bis(phenylmethoxy)-2-propyl-1H-inden-2-yl]propanoic acid

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCC1(CC2=CC(=C(C=C2C1=O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)CCC(=O)O

>  <Isomeric SMILES>
CCCC1(CC2=CC(=C(C=C2C1=O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C29H30O5/c1-2-14-29(15-13-27(30)31)18-23-16-25(33-19-21-9-5-3-6-10-21)26(17-24(23)28(29)32)34-20-22-11-7-4-8-12-22/h3-12,16-17H,2,13-15,18-20H2,1H3,(H,30,31)

>  <InChI Key>
NBZBRMBEAWOCAH-UHFFFAOYSA-N

