
 CHEMBL2181549

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.1142    0.3206    0.4929 C   0  0  0  0  0
    2.6044    0.2375    0.3420 C   0  0  0  0  0
    3.2787   -0.9859    0.4416 C   0  0  0  0  0
    4.6672   -1.1064    0.2833 C   0  0  0  0  0
    5.4277    0.0570    0.0156 C   0  0  0  0  0
    4.7466    1.2909   -0.0586 C   0  0  0  0  0
    3.3598    1.3799    0.0900 C   0  0  0  0  0
    6.9471    0.0289   -0.1439 C   0  0  0  0  0
    7.5014    1.0329   -1.1651 C   0  0  0  0  0
    7.6193    0.2347    1.2164 C   0  0  0  0  0
    5.2306   -2.4538    0.3756 C   0  0  0  0  0
    4.4596   -3.5322    0.5855 C   0  0  0  0  0
    3.0104   -3.3890    0.8336 C   0  0  0  0  0
    2.3121   -4.3581    1.1207 O   0  0  0  0  0
    2.4809   -2.1183    0.7222 O   0  0  0  0  0
    4.9969   -4.9401    0.5894 C   0  0  0  0  0
    4.7227   -5.6574   -0.7149 C   0  0  0  0  0
    5.5792   -5.4360   -1.8091 C   0  0  0  0  0
    5.3544   -6.0627   -3.0359 C   0  0  0  0  0
    4.2724   -6.9264   -3.1885 C   0  0  0  0  0
    3.4156   -7.1589   -2.1142 C   0  0  0  0  0
    3.6331   -6.5188   -0.8962 C   0  0  0  0  0
    2.7296   -6.7838    0.0927 O   0  0  0  0  0
    0.7595    1.3529    0.4110 H   0  0  0  0  0
    0.8091   -0.0583    1.4733 H   0  0  0  0  0
    0.6228   -0.2641   -0.2912 H   0  0  0  0  0
    5.2897    2.2168   -0.2341 H   0  0  0  0  0
    2.8797    2.3527    0.0098 H   0  0  0  0  0
    7.2477   -0.9485   -0.5339 H   0  0  0  0  0
    7.4075    2.0689   -0.8248 H   0  0  0  0  0
    6.9876    0.9387   -2.1276 H   0  0  0  0  0
    8.5677    0.8475   -1.3366 H   0  0  0  0  0
    7.3727    1.2146    1.6404 H   0  0  0  0  0
    8.7085    0.1721    1.1251 H   0  0  0  0  0
    7.3007   -0.5271    1.9360 H   0  0  0  0  0
    6.2933   -2.5909    0.2207 H   0  0  0  0  0
    4.5990   -5.5090    1.4387 H   0  0  0  0  0
    6.0830   -4.9324    0.7586 H   0  0  0  0  0
    6.4328   -4.7680   -1.7120 H   0  0  0  0  0
    6.0225   -5.8784   -3.8725 H   0  0  0  0  0
    4.0925   -7.4163   -4.1418 H   0  0  0  0  0
    2.5665   -7.8276   -2.2290 H   0  0  0  0  0
    2.5282   -5.9487    0.5692 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  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 27  1  0  0  0
  7 28  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 36  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 37  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 23 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2181549

>  <PubChem CID>
70677671

>  <Formula>
C20H20O3

>  <Molecular Weight>
308.377000

>  <IUPAC Name>
3-[(2-hydroxyphenyl)methyl]-8-methyl-5-propan-2-ylchromen-2-one

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)O2)CC3=CC=CC=C3O

>  <Isomeric SMILES>
CC1=C2C(=C(C=C1)C(C)C)C=C(C(=O)O2)CC3=CC=CC=C3O

>  <InChI Std. ID>
InChI=1S/C20H20O3/c1-12(2)16-9-8-13(3)19-17(16)11-15(20(22)23-19)10-14-6-4-5-7-18(14)21/h4-9,11-12,21H,10H2,1-3H3

>  <InChI Key>
LPJIGZWNPQFFEE-UHFFFAOYSA-N

