
 CHEMBL2181540

 59 61  0  0  0  0  0  0  0  0999 V2000
    1.6658    9.9122    1.5004 C   0  0  0  0  0
    3.1117    9.5172    1.2574 C   0  0  0  0  0
    3.2565    8.0151    1.0027 C   0  0  0  0  0
    4.7220    7.6551    0.7751 C   0  0  0  0  0
    4.9334    6.1605    0.4981 C   0  0  0  0  0
    6.4354    5.8997    0.3298 C   0  0  0  0  0
    6.9189    4.4475    0.0190 C   0  0  0  0  0
    6.4682    3.5058    1.1566 C   0  0  0  0  0
    6.2849    3.9752   -1.3072 C   0  0  0  0  0
    8.4654    4.3847   -0.1000 C   0  0  0  0  0
    9.2762    5.5155    0.0959 C   0  0  0  0  0
   10.6649    5.4303   -0.0019 C   0  0  0  0  0
   11.3129    4.2418   -0.2933 C   0  0  0  0  0
   12.7671    4.2505   -0.3713 C   0  0  0  0  0
   13.4582    5.3907   -0.1998 C   0  0  0  0  0
   12.7608    6.6597    0.1152 C   0  0  0  0  0
   13.3875    7.7015    0.2858 O   0  0  0  0  0
   11.3804    6.6220    0.2110 O   0  0  0  0  0
   14.9593    5.4653   -0.2716 C   0  0  0  0  0
   15.4631    5.8650   -1.6405 C   0  0  0  0  0
   15.6802    4.8556   -2.5969 C   0  0  0  0  0
   16.1584    5.1630   -3.8718 C   0  0  0  0  0
   16.4262    6.4851   -4.2133 C   0  0  0  0  0
   16.2114    7.4975   -3.2805 C   0  0  0  0  0
   15.7243    7.1905   -2.0101 C   0  0  0  0  0
   15.5463    8.2546   -1.1732 O   0  0  0  0  0
   10.5241    3.1081   -0.4988 C   0  0  0  0  0
    9.1247    3.1741   -0.4033 C   0  0  0  0  0
   11.1323    1.9184   -0.7979 O   0  0  0  0  0
    1.5935   10.9910    1.6733 H   0  0  0  0  0
    1.2618    9.3996    2.3788 H   0  0  0  0  0
    1.0410    9.6639    0.6367 H   0  0  0  0  0
    3.7135    9.8068    2.1273 H   0  0  0  0  0
    3.4977   10.0783    0.3981 H   0  0  0  0  0
    2.6632    7.7282    0.1265 H   0  0  0  0  0
    2.8669    7.4541    1.8602 H   0  0  0  0  0
    5.3048    7.9471    1.6582 H   0  0  0  0  0
    5.1114    8.2374   -0.0695 H   0  0  0  0  0
    4.3850    5.8791   -0.4064 H   0  0  0  0  0
    4.5319    5.5758    1.3320 H   0  0  0  0  0
    6.9168    6.2361    1.2589 H   0  0  0  0  0
    6.7892    6.5633   -0.4722 H   0  0  0  0  0
    6.8818    3.8259    2.1200 H   0  0  0  0  0
    6.7924    2.4726    0.9899 H   0  0  0  0  0
    5.3777    3.4774    1.2502 H   0  0  0  0  0
    6.5680    4.6341   -2.1361 H   0  0  0  0  0
    5.1914    3.9576   -1.2488 H   0  0  0  0  0
    6.5950    2.9598   -1.5769 H   0  0  0  0  0
    8.8649    6.4930    0.3296 H   0  0  0  0  0
   13.2661    3.3131   -0.5909 H   0  0  0  0  0
   15.3926    4.4904   -0.0083 H   0  0  0  0  0
   15.3593    6.1425    0.4935 H   0  0  0  0  0
   15.4842    3.8145   -2.3494 H   0  0  0  0  0
   16.3258    4.3695   -4.5956 H   0  0  0  0  0
   16.8015    6.7299   -5.2030 H   0  0  0  0  0
   16.4156    8.5318   -3.5433 H   0  0  0  0  0
   14.8066    8.0791   -0.5546 H   0  0  0  0  0
    8.5403    2.2715   -0.5630 H   0  0  0  0  0
   10.4490    1.2425   -0.9439 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 10  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 28  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
 13 27  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 50  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 51  1  0  0  0
 19 52  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 22 23  2  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2181540

>  <PubChem CID>
70678099

>  <Formula>
C25H30O4

>  <Molecular Weight>
394.511000

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

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCC(C)(C)C1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3O)C(=C1)O

>  <Isomeric SMILES>
CCCCCCC(C)(C)C1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3O)C(=C1)O

>  <InChI Std. ID>
InChI=1S/C25H30O4/c1-4-5-6-9-12-25(2,3)19-15-22(27)20-14-18(24(28)29-23(20)16-19)13-17-10-7-8-11-21(17)26/h7-8,10-11,14-16,26-27H,4-6,9,12-13H2,1-3H3

>  <InChI Key>
XBZIGRIVQPZHKB-UHFFFAOYSA-N

