
 CHEMBL470224

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.1166    0.2861    0.2650 C   0  0  0  0  0
    2.6111    0.1848    0.1837 C   0  0  0  0  0
    3.2629   -1.0523    0.2690 C   0  0  0  0  0
    4.6565   -1.1872    0.1866 C   0  0  0  0  0
    5.4426   -0.0271   -0.0057 C   0  0  0  0  0
    4.7834    1.2199   -0.0672 C   0  0  0  0  0
    3.3928    1.3250    0.0189 C   0  0  0  0  0
    6.9663   -0.0651   -0.1027 C   0  0  0  0  0
    7.5474    0.8781   -1.1657 C   0  0  0  0  0
    7.5904    0.2227    1.2649 C   0  0  0  0  0
    5.1985   -2.5407    0.3135 C   0  0  0  0  0
    4.4109   -3.6159    0.4774 C   0  0  0  0  0
    2.9384   -3.4769    0.5198 C   0  0  0  0  0
    2.1909   -4.4445    0.6105 O   0  0  0  0  0
    2.4379   -2.1877    0.4390 O   0  0  0  0  0
    4.9589   -5.0163    0.5596 C   0  0  0  0  0
    5.2470   -5.4687    1.9730 C   0  0  0  0  0
    4.2358   -6.0393    2.7588 C   0  0  0  0  0
    4.5014   -6.4524    4.0653 C   0  0  0  0  0
    5.7785   -6.2983    4.6005 C   0  0  0  0  0
    6.7907   -5.7277    3.8313 C   0  0  0  0  0
    6.5267   -5.3117    2.5251 C   0  0  0  0  0
    0.7811    1.3269    0.2053 H   0  0  0  0  0
    0.7583   -0.1236    1.2148 H   0  0  0  0  0
    0.6550   -0.2604   -0.5638 H   0  0  0  0  0
    5.3502    2.1420   -0.1786 H   0  0  0  0  0
    2.9309    2.3081   -0.0429 H   0  0  0  0  0
    7.2858   -1.0622   -0.4197 H   0  0  0  0  0
    7.4317    1.9332   -0.8976 H   0  0  0  0  0
    7.0673    0.7174   -2.1373 H   0  0  0  0  0
    8.6207    0.6942   -1.2893 H   0  0  0  0  0
    7.3362    1.2279    1.6200 H   0  0  0  0  0
    8.6822    0.1505    1.2163 H   0  0  0  0  0
    7.2411   -0.4933    2.0170 H   0  0  0  0  0
    6.2719   -2.6796    0.2873 H   0  0  0  0  0
    5.8847   -5.0862   -0.0286 H   0  0  0  0  0
    4.2837   -5.7334    0.0747 H   0  0  0  0  0
    3.2319   -6.1672    2.3565 H   0  0  0  0  0
    3.7093   -6.8946    4.6641 H   0  0  0  0  0
    5.9839   -6.6224    5.6172 H   0  0  0  0  0
    7.7867   -5.6076    4.2493 H   0  0  0  0  0
    7.3292   -4.8693    1.9400 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3 15  1  0  0  0
  3  4  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7 27  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL470224

>  <PubChem CID>
16066912

>  <Formula>
C20H20O2

>  <Molecular Weight>
292.378000

>  <IUPAC Name>
3-benzyl-8-methyl-5-propan-2-ylchromen-2-one

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)O2)CC3=CC=CC=C3

>  <Isomeric SMILES>
CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)O2)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C20H20O2/c1-13(2)17-10-9-14(3)19-18(17)12-16(20(21)22-19)11-15-7-5-4-6-8-15/h4-10,12-13H,11H2,1-3H3

>  <InChI Key>
PFSLDHWSUPFZPK-UHFFFAOYSA-N

