
 CHEMBL2387743

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.9272    0.2437   -0.0501 C   0  0  0  0  0
    2.4308    0.2924   -0.0315 C   0  0  0  0  0
    3.2204   -0.8726   -0.0420 C   0  0  0  0  0
    2.6612   -2.2166   -0.1184 C   0  0  0  0  0
    3.4379   -3.3115   -0.0699 C   0  0  0  0  0
    4.9101   -3.1882    0.0330 C   0  0  0  0  0
    5.6456   -4.1680    0.0905 O   0  0  0  0  0
    5.4288   -1.9001    0.0243 O   0  0  0  0  0
    4.6120   -0.7474   -0.0012 C   0  0  0  0  0
    5.2543    0.4978    0.0222 C   0  0  0  0  0
    4.4609    1.6470    0.0043 C   0  0  0  0  0
    3.0672    1.5452   -0.0136 C   0  0  0  0  0
    6.7504    0.6053    0.0159 C   0  0  0  0  0
    2.8761   -4.7033   -0.1942 C   0  0  0  0  0
    2.4747   -5.3169    1.1315 C   0  0  0  0  0
    3.4162   -6.0732    1.8503 C   0  0  0  0  0
    3.0780   -6.6576    3.0700 C   0  0  0  0  0
    1.7962   -6.4941    3.5856 C   0  0  0  0  0
    0.8539   -5.7333    2.8908 C   0  0  0  0  0
    1.1897   -5.1285    1.6745 C   0  0  0  0  0
    0.3156   -4.3756    0.9327 O   0  0  0  0  0
   -0.7288   -3.7357    1.6576 C   0  0  0  0  0
    0.4907    1.2434    0.0511 H   0  0  0  0  0
    0.5537   -0.3563    0.7864 H   0  0  0  0  0
    0.5720   -0.1801   -0.9947 H   0  0  0  0  0
    1.5882   -2.3248   -0.2238 H   0  0  0  0  0
    4.9198    2.6334    0.0071 H   0  0  0  0  0
    2.4777    2.4605   -0.0178 H   0  0  0  0  0
    7.1897   -0.0485    0.7762 H   0  0  0  0  0
    7.0772    1.6265    0.2385 H   0  0  0  0  0
    7.1410    0.3293   -0.9687 H   0  0  0  0  0
    3.5894   -5.3664   -0.7018 H   0  0  0  0  0
    2.0104   -4.6985   -0.8706 H   0  0  0  0  0
    4.4228   -6.2118    1.4578 H   0  0  0  0  0
    3.8143   -7.2450    3.6127 H   0  0  0  0  0
    1.5270   -6.9618    4.5292 H   0  0  0  0  0
   -0.1407   -5.6430    3.3145 H   0  0  0  0  0
   -1.5064   -4.4531    1.9371 H   0  0  0  0  0
   -1.1842   -2.9921    0.9959 H   0  0  0  0  0
   -0.3435   -3.2058    2.5360 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 12  1  0  0  0
  2  3  2  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 27  1  0  0  0
 12 28  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2387743

>  <PubChem CID>
71682490

>  <Formula>
C19H18O3

>  <Molecular Weight>
294.350000

>  <IUPAC Name>
3-[(2-methoxyphenyl)methyl]-5,8-dimethylchromen-2-one

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C2C=C(C(=O)OC2=C(C=C1)C)CC3=CC=CC=C3OC

>  <Isomeric SMILES>
CC1=C2C=C(C(=O)OC2=C(C=C1)C)CC3=CC=CC=C3OC

>  <InChI Std. ID>
InChI=1S/C19H18O3/c1-12-8-9-13(2)18-16(12)11-15(19(20)22-18)10-14-6-4-5-7-17(14)21-3/h4-9,11H,10H2,1-3H3

>  <InChI Key>
VTNSBOAHAFEBKI-UHFFFAOYSA-N

