
 CHEMBL469519

 34 36  0  0  0  0  0  0  0  0999 V2000
    2.5057   -1.0415   -0.0445 C   0  0  0  0  0
    2.1527    0.2444   -0.5389 O   0  0  0  0  0
    2.9102    1.3024   -0.1182 C   0  0  0  0  0
    2.2228    2.5207   -0.1124 C   0  0  0  0  0
    2.8563    3.6994    0.2850 C   0  0  0  0  0
    4.1968    3.6748    0.6673 C   0  0  0  0  0
    4.9075    2.4719    0.6434 C   0  0  0  0  0
    4.2608    1.2979    0.2484 C   0  0  0  0  0
    5.0011    0.0995    0.1951 O   0  0  0  0  0
    6.3438    0.0163    0.5420 C   0  0  0  0  0
    6.9304   -1.0605    0.5428 O   0  0  0  0  0
    7.0119    1.2812    0.9308 C   0  0  0  0  0
    6.3172    2.4276    1.0003 C   0  0  0  0  0
    8.4733    1.1974    1.2826 C   0  0  0  0  0
    9.3793    1.3883    0.0866 C   0  0  0  0  0
    9.7485    0.2948   -0.7093 C   0  0  0  0  0
   10.5673    0.4747   -1.8252 C   0  0  0  0  0
   11.0233    1.7483   -2.1591 C   0  0  0  0  0
   10.6594    2.8439   -1.3789 C   0  0  0  0  0
    9.8394    2.6666   -0.2630 C   0  0  0  0  0
    1.6367   -1.6940   -0.1744 H   0  0  0  0  0
    2.7427   -1.0195    1.0245 H   0  0  0  0  0
    3.3234   -1.4703   -0.6304 H   0  0  0  0  0
    1.1782    2.5482   -0.4151 H   0  0  0  0  0
    2.3036    4.6357    0.2904 H   0  0  0  0  0
    4.6787    4.6020    0.9679 H   0  0  0  0  0
    6.7971    3.3541    1.2983 H   0  0  0  0  0
    8.7070    0.2456    1.7766 H   0  0  0  0  0
    8.7201    1.9580    2.0364 H   0  0  0  0  0
    9.3967   -0.7068   -0.4663 H   0  0  0  0  0
   10.8462   -0.3807   -2.4351 H   0  0  0  0  0
   11.6602    1.8865   -3.0287 H   0  0  0  0  0
   11.0133    3.8375   -1.6411 H   0  0  0  0  0
    9.5635    3.5338    0.3319 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7 13  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 27  1  0  0  0
 14 15  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 30  1  0  0  0
 17 18  2  0  0  0
 17 31  1  0  0  0
 18 19  1  0  0  0
 18 32  1  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
 20 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL469519

>  <PubChem CID>
14417955

>  <Formula>
C17H14O3

>  <Molecular Weight>
266.296000

>  <IUPAC Name>
3-benzyl-8-methoxychromen-2-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=CC2=C1OC(=O)C(=C2)CC3=CC=CC=C3

>  <Isomeric SMILES>
COC1=CC=CC2=C1OC(=O)C(=C2)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C17H14O3/c1-19-15-9-5-8-13-11-14(17(18)20-16(13)15)10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3

>  <InChI Key>
BLDPWZKMVHRYSQ-UHFFFAOYSA-N

