
 CHEMBL2181547

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.5354   -3.2668    2.0040 C   0  0  0  0  0
    2.9217   -1.9248    1.4456 C   0  0  0  0  0
    3.5524   -1.0050    2.3031 C   0  0  0  0  0
    3.9297    0.2589    1.8522 C   0  0  0  0  0
    3.6795    0.6253    0.5365 C   0  0  0  0  0
    3.0499   -0.2717   -0.3255 C   0  0  0  0  0
    2.6581   -1.5528    0.1089 C   0  0  0  0  0
    1.9553   -2.4642   -0.8835 C   0  0  0  0  0
    0.4538   -2.3328   -0.8777 C   0  0  0  0  0
   -0.3472   -3.2238   -0.2718 C   0  0  0  0  0
   -1.7945   -3.0650   -0.2752 C   0  0  0  0  0
   -2.3339   -1.9579   -0.9182 C   0  0  0  0  0
   -3.7074   -1.7162   -0.9476 C   0  0  0  0  0
   -4.5792   -2.6028   -0.3068 C   0  0  0  0  0
   -4.0525   -3.7369    0.3294 C   0  0  0  0  0
   -2.6711   -3.9581    0.3474 C   0  0  0  0  0
   -2.1666   -5.0624    0.9806 O   0  0  0  0  0
   -6.0611   -2.3738   -0.3550 C   0  0  0  0  0
   -1.5065   -1.0376   -1.5864 O   0  0  0  0  0
   -0.1277   -1.2067   -1.6536 C   0  0  0  0  0
    0.5618   -0.4644   -2.3451 O   0  0  0  0  0
    2.9629   -3.4229    3.0008 H   0  0  0  0  0
    2.9111   -4.0762    1.3712 H   0  0  0  0  0
    1.4490   -3.3400    2.0985 H   0  0  0  0  0
    3.7558   -1.2705    3.3386 H   0  0  0  0  0
    4.4166    0.9559    2.5286 H   0  0  0  0  0
    3.9676    1.6097    0.1778 H   0  0  0  0  0
    2.8594    0.0415   -1.3514 H   0  0  0  0  0
    2.2472   -3.5042   -0.6918 H   0  0  0  0  0
    2.3444   -2.2728   -1.8928 H   0  0  0  0  0
    0.0584   -4.0779    0.2608 H   0  0  0  0  0
   -4.0872   -0.8408   -1.4685 H   0  0  0  0  0
   -4.7288   -4.4389    0.8101 H   0  0  0  0  0
   -2.9028   -5.5737    1.3552 H   0  0  0  0  0
   -6.2895   -1.3028   -0.3709 H   0  0  0  0  0
   -6.5510   -2.7964    0.5285 H   0  0  0  0  0
   -6.4830   -2.8399   -1.2505 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 20  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 19  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL2181547

>  <PubChem CID>
70678241

>  <Formula>
C18H16O3

>  <Molecular Weight>
280.323000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1CC2=CC3=C(C=C(C=C3O)C)OC2=O

>  <Isomeric SMILES>
CC1=CC=CC=C1CC2=CC3=C(C=C(C=C3O)C)OC2=O

>  <InChI Std. ID>
InChI=1S/C18H16O3/c1-11-7-16(19)15-10-14(18(20)21-17(15)8-11)9-13-6-4-3-5-12(13)2/h3-8,10,19H,9H2,1-2H3

>  <InChI Key>
BBAXUAQXLWCMCF-UHFFFAOYSA-N

