
 CHEMBL2387539

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.5887   -4.9322   -2.2231 C   0  0  0  0  0
    2.9663   -4.8325   -0.7703 C   0  0  0  0  0
    3.5762   -5.9357   -0.1504 C   0  0  0  0  0
    3.9430   -5.8908    1.1944 C   0  0  0  0  0
    3.7031   -4.7437    1.9418 C   0  0  0  0  0
    3.1003   -3.6387    1.3426 C   0  0  0  0  0
    2.7324   -3.6624   -0.0159 C   0  0  0  0  0
    2.0752   -2.4274   -0.6068 C   0  0  0  0  0
    0.5662   -2.3674   -0.5451 C   0  0  0  0  0
   -0.2513   -3.3329   -0.0934 C   0  0  0  0  0
   -1.7066   -3.1824   -0.0835 C   0  0  0  0  0
   -2.5857   -4.2002    0.3315 C   0  0  0  0  0
   -3.9703   -3.9381    0.3252 C   0  0  0  0  0
   -4.5035   -2.6885   -0.0533 C   0  0  0  0  0
   -3.6208   -1.6948   -0.5263 C   0  0  0  0  0
   -2.2402   -1.9654   -0.5134 C   0  0  0  0  0
   -1.3756   -0.9428   -0.9679 O   0  0  0  0  0
   -0.0006   -1.0908   -1.0435 C   0  0  0  0  0
    0.7117   -0.1988   -1.4925 O   0  0  0  0  0
   -4.1262   -0.3513   -0.9859 C   0  0  0  0  0
   -5.9877   -2.4300    0.0131 C   0  0  0  0  0
   -4.7994   -4.9622    0.7088 O   0  0  0  0  0
   -2.0641   -5.5420    0.7816 C   0  0  0  0  0
    2.8092   -5.9259   -2.6284 H   0  0  0  0  0
    3.1531   -4.2045   -2.8147 H   0  0  0  0  0
    1.5157   -4.7594   -2.3534 H   0  0  0  0  0
    3.7734   -6.8442   -0.7162 H   0  0  0  0  0
    4.4169   -6.7521    1.6572 H   0  0  0  0  0
    3.9875   -4.7061    2.9898 H   0  0  0  0  0
    2.9203   -2.7488    1.9436 H   0  0  0  0  0
    2.4008   -2.3133   -1.6480 H   0  0  0  0  0
    2.4851   -1.5515   -0.0841 H   0  0  0  0  0
    0.1602   -4.2640    0.2808 H   0  0  0  0  0
   -3.3887    0.1917   -1.5851 H   0  0  0  0  0
   -4.3837    0.2669   -0.1202 H   0  0  0  0  0
   -5.0070   -0.4673   -1.6263 H   0  0  0  0  0
   -6.2127   -1.3724    0.1806 H   0  0  0  0  0
   -6.4466   -2.9599    0.8548 H   0  0  0  0  0
   -6.4650   -2.7522   -0.9175 H   0  0  0  0  0
   -5.6749   -4.8278    0.3142 H   0  0  0  0  0
   -2.8592   -6.2662    0.9831 H   0  0  0  0  0
   -1.4859   -5.4288    1.7049 H   0  0  0  0  0
   -1.4318   -5.9842    0.0046 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 18  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 13 14  2  0  0  0
 13 22  1  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 20 34  1  0  0  0
 20 35  1  0  0  0
 20 36  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2387539

>  <PubChem CID>
71682797

>  <Formula>
C20H20O3

>  <Molecular Weight>
308.377000

>  <IUPAC Name>
6-hydroxy-5,7,8-trimethyl-3-[(2-methylphenyl)methyl]chromen-2-one

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1CC2=CC3=C(C(=C(C(=C3OC2=O)C)C)O)C

>  <Isomeric SMILES>
CC1=CC=CC=C1CC2=CC3=C(C(=C(C(=C3OC2=O)C)C)O)C

>  <InChI Std. ID>
InChI=1S/C20H20O3/c1-11-7-5-6-8-15(11)9-16-10-17-14(4)18(21)12(2)13(3)19(17)23-20(16)22/h5-8,10,21H,9H2,1-4H3

>  <InChI Key>
YMIVMZWPBGUNRO-UHFFFAOYSA-N

