
 CHEMBL2181543

 63 66  0  0  0  0  0  0  0  0999 V2000
    0.9562    0.6021   -2.1131 C   0  0  0  0  0
    1.8472    0.7162   -0.8872 C   0  0  0  0  0
    2.8931    1.8229   -1.0478 C   0  0  0  0  0
    3.7908    1.9045    0.1941 C   0  0  0  0  0
    4.8578    3.0396    0.1528 C   0  0  0  0  0
    4.1412    4.4166    0.2229 C   0  0  0  0  0
    5.0492    5.3562    1.0230 C   0  0  0  0  0
    6.1501    4.4888    1.6207 C   0  0  0  0  0
    5.6460    3.0571    1.4852 C   0  0  0  0  0
    5.8492    2.8727   -1.0173 C   0  0  0  0  0
    6.2868    3.9543   -1.7939 C   0  0  0  0  0
    7.2108    3.7624   -2.8229 C   0  0  0  0  0
    7.7113    2.5089   -3.1477 C   0  0  0  0  0
    8.6194    2.4106   -4.2850 C   0  0  0  0  0
    9.0065    3.5030   -4.9625 C   0  0  0  0  0
    8.5856    4.8548   -4.5200 C   0  0  0  0  0
    9.0453    5.8788   -5.0149 O   0  0  0  0  0
    7.6336    4.9154   -3.5109 O   0  0  0  0  0
    9.8977    3.4348   -6.1757 C   0  0  0  0  0
    9.1143    3.4816   -7.4743 C   0  0  0  0  0
    8.8117    4.7293   -8.0484 C   0  0  0  0  0
    8.0423    4.8146   -9.2069 C   0  0  0  0  0
    7.5632    3.6548   -9.8057 C   0  0  0  0  0
    7.8626    2.4069   -9.2541 C   0  0  0  0  0
    8.6448    2.3103   -8.0973 C   0  0  0  0  0
    8.9687    1.1247   -7.4897 O   0  0  0  0  0
    8.9315   -0.0359   -8.3116 C   0  0  0  0  0
    7.2839    1.4088   -2.3949 C   0  0  0  0  0
    6.3932    1.6049   -1.3237 C   0  0  0  0  0
    7.8063    0.1843   -2.7310 O   0  0  0  0  0
    7.0009   -0.9465   -2.4151 C   0  0  0  0  0
    0.2138   -0.1890   -1.9685 H   0  0  0  0  0
    1.5440    0.3573   -3.0034 H   0  0  0  0  0
    0.4223    1.5392   -2.2990 H   0  0  0  0  0
    2.3457   -0.2453   -0.7154 H   0  0  0  0  0
    1.2239    0.9192   -0.0084 H   0  0  0  0  0
    2.3843    2.7799   -1.2088 H   0  0  0  0  0
    3.4944    1.6210   -1.9405 H   0  0  0  0  0
    4.2688    0.9315    0.3600 H   0  0  0  0  0
    3.1457    2.0535    1.0717 H   0  0  0  0  0
    3.1946    4.3278    0.7730 H   0  0  0  0  0
    3.8799    4.8291   -0.7573 H   0  0  0  0  0
    5.4726    6.1456    0.3935 H   0  0  0  0  0
    4.4726    5.8515    1.8123 H   0  0  0  0  0
    7.0812    4.6218    1.0578 H   0  0  0  0  0
    6.3584    4.7523    2.6622 H   0  0  0  0  0
    6.4692    2.3357    1.5207 H   0  0  0  0  0
    4.9812    2.8375    2.3309 H   0  0  0  0  0
    5.9456    4.9679   -1.6120 H   0  0  0  0  0
    8.9346    1.4201   -4.6000 H   0  0  0  0  0
   10.5130    2.5258   -6.1485 H   0  0  0  0  0
   10.6345    4.2486   -6.1603 H   0  0  0  0  0
    9.1661    5.6479   -7.5831 H   0  0  0  0  0
    7.8079    5.7876   -9.6308 H   0  0  0  0  0
    6.9488    3.7205  -10.6996 H   0  0  0  0  0
    7.4535    1.5274   -9.7393 H   0  0  0  0  0
    7.8997   -0.3323   -8.5250 H   0  0  0  0  0
    9.4026   -0.8530   -7.7560 H   0  0  0  0  0
    9.5010    0.1091   -9.2361 H   0  0  0  0  0
    6.1238    0.7571   -0.7017 H   0  0  0  0  0
    7.3922   -1.8012   -2.9755 H   0  0  0  0  0
    5.9581   -0.7997   -2.7178 H   0  0  0  0  0
    7.0717   -1.1873   -1.3498 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 29  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
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 15 16  1  0  0  0
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 16 17  2  0  0  0
 19 20  1  0  0  0
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 19 52  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2181543

>  <PubChem CID>
70678102

>  <Formula>
C27H32O4

>  <Molecular Weight>
420.549000

>  <IUPAC Name>
7-(1-butylcyclopentyl)-5-methoxy-3-[(2-methoxyphenyl)methyl]chromen-2-one

>  <XlogP>
7.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1(CCCC1)C2=CC3=C(C=C(C(=O)O3)CC4=CC=CC=C4OC)C(=C2)OC

>  <Isomeric SMILES>
CCCCC1(CCCC1)C2=CC3=C(C=C(C(=O)O3)CC4=CC=CC=C4OC)C(=C2)OC

>  <InChI Std. ID>
InChI=1S/C27H32O4/c1-4-5-12-27(13-8-9-14-27)21-17-24(30-3)22-16-20(26(28)31-25(22)18-21)15-19-10-6-7-11-23(19)29-2/h6-7,10-11,16-18H,4-5,8-9,12-15H2,1-3H3

>  <InChI Key>
JDYPQQKFCAAXRZ-UHFFFAOYSA-N

