
 CHEMBL2181539

 65 67  0  0  0  0  0  0  0  0999 V2000
    5.3337    3.0643   -7.8418 C   0  0  0  0  0
    5.1123    3.9755   -6.6450 C   0  0  0  0  0
    5.8637    3.4772   -5.4099 C   0  0  0  0  0
    5.6347    4.4014   -4.2121 C   0  0  0  0  0
    6.3689    3.9006   -2.9629 C   0  0  0  0  0
    6.1180    4.8358   -1.7703 C   0  0  0  0  0
    6.7362    4.4077   -0.4040 C   0  0  0  0  0
    6.2135    5.4122    0.6620 C   0  0  0  0  0
    6.1822    3.0304    0.0380 C   0  0  0  0  0
    8.2786    4.4273   -0.4770 C   0  0  0  0  0
    9.0099    5.5965   -0.2117 C   0  0  0  0  0
   10.4063    5.5897   -0.2602 C   0  0  0  0  0
   11.1292    4.4561   -0.6028 C   0  0  0  0  0
   12.5824    4.5646   -0.6659 C   0  0  0  0  0
   13.2152    5.7101   -0.3656 C   0  0  0  0  0
   12.4463    6.9145    0.0314 C   0  0  0  0  0
   12.9925    7.9802    0.2998 O   0  0  0  0  0
   11.0606    6.7973    0.0546 O   0  0  0  0  0
   14.7062    5.8701   -0.5130 C   0  0  0  0  0
   15.4949    5.5863    0.7488 C   0  0  0  0  0
   15.7791    6.6397    1.6348 C   0  0  0  0  0
   16.5296    6.4181    2.7888 C   0  0  0  0  0
   17.0061    5.1423    3.0718 C   0  0  0  0  0
   16.7176    4.0816    2.2110 C   0  0  0  0  0
   15.9502    4.2915    1.0594 C   0  0  0  0  0
   15.6427    3.3019    0.1608 O   0  0  0  0  0
   15.5820    1.9805    0.6867 C   0  0  0  0  0
   10.4239    3.2861   -0.9120 C   0  0  0  0  0
    9.0186    3.2783   -0.8323 C   0  0  0  0  0
   11.1726    2.1851   -1.2487 O   0  0  0  0  0
   10.5305    1.2050   -2.0560 C   0  0  0  0  0
    4.7854    3.4412   -8.7112 H   0  0  0  0  0
    4.9819    2.0490   -7.6327 H   0  0  0  0  0
    6.3947    3.0137   -8.1057 H   0  0  0  0  0
    4.0385    4.0305   -6.4303 H   0  0  0  0  0
    5.4442    4.9889   -6.8989 H   0  0  0  0  0
    6.9367    3.4188   -5.6298 H   0  0  0  0  0
    5.5287    2.4625   -5.1617 H   0  0  0  0  0
    4.5600    4.4657   -4.0029 H   0  0  0  0  0
    5.9773    5.4134   -4.4587 H   0  0  0  0  0
    7.4411    3.8408   -3.1782 H   0  0  0  0  0
    6.0204    2.8881   -2.7349 H   0  0  0  0  0
    5.0308    4.9358   -1.6441 H   0  0  0  0  0
    6.4853    5.8371   -2.0354 H   0  0  0  0  0
    6.3928    6.4541    0.3742 H   0  0  0  0  0
    6.6863    5.2424    1.6363 H   0  0  0  0  0
    5.1295    5.3153    0.7991 H   0  0  0  0  0
    6.4029    2.2266   -0.6693 H   0  0  0  0  0
    5.0911    3.0610    0.1426 H   0  0  0  0  0
    6.5993    2.7339    1.0079 H   0  0  0  0  0
    8.5190    6.5310    0.0427 H   0  0  0  0  0
   13.1423    3.6895   -0.9820 H   0  0  0  0  0
   14.9478    6.8797   -0.8715 H   0  0  0  0  0
   15.0731    5.2230   -1.3215 H   0  0  0  0  0
   15.4198    7.6459    1.4228 H   0  0  0  0  0
   16.7488    7.2445    3.4598 H   0  0  0  0  0
   17.6069    4.9719    3.9610 H   0  0  0  0  0
   17.1228    3.1045    2.4518 H   0  0  0  0  0
   15.0926    1.3481   -0.0600 H   0  0  0  0  0
   14.9832    1.9383    1.6031 H   0  0  0  0  0
   16.5873    1.5814    0.8530 H   0  0  0  0  0
    8.4881    2.3584   -1.0504 H   0  0  0  0  0
   11.3023    0.5255   -2.4304 H   0  0  0  0  0
   10.0362    1.6585   -2.9222 H   0  0  0  0  0
    9.8265    0.6120   -1.4641 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  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7 10  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 29  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 28  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 59  1  0  0  0
 27 60  1  0  0  0
 27 61  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 62  1  0  0  0
 30 31  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2181539

>  <PubChem CID>
70678098

>  <Formula>
C27H34O4

>  <Molecular Weight>
422.565000

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

>  <XlogP>
8.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCC(C)(C)C1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3OC)C(=C1)OC

>  <Isomeric SMILES>
CCCCCCC(C)(C)C1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3OC)C(=C1)OC

>  <InChI Std. ID>
InChI=1S/C27H34O4/c1-6-7-8-11-14-27(2,3)21-17-24(30-5)22-16-20(26(28)31-25(22)18-21)15-19-12-9-10-13-23(19)29-4/h9-10,12-13,16-18H,6-8,11,14-15H2,1-5H3

>  <InChI Key>
LLUZGJRVXAFKKI-UHFFFAOYSA-N

