
 CHEMBL470199

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.7236    0.2370    0.0589 C   0  0  0  0  0
    2.2227    0.1709    0.0333 C   0  0  0  0  0
    2.9718    1.3454    0.1292 C   0  0  0  0  0
    4.3618    1.2767    0.0818 C   0  0  0  0  0
    5.0374    0.0685   -0.0640 C   0  0  0  0  0
    6.4958    0.1068   -0.1092 C   0  0  0  0  0
    7.1699    1.2638   -0.0113 C   0  0  0  0  0
    6.4481    2.5540    0.1111 C   0  0  0  0  0
    7.0360    3.6308    0.1359 O   0  0  0  0  0
    5.0613    2.4946    0.1763 O   0  0  0  0  0
    8.6715    1.3315   -0.0877 C   0  0  0  0  0
    9.3439    1.2946    1.2662 C   0  0  0  0  0
    9.5959    2.4806    1.9700 C   0  0  0  0  0
   10.2124    2.4447    3.2218 C   0  0  0  0  0
   10.5802    1.2243    3.7846 C   0  0  0  0  0
   10.3276    0.0381    3.0987 C   0  0  0  0  0
    9.7095    0.0715    1.8473 C   0  0  0  0  0
    4.2912   -1.1192   -0.1659 C   0  0  0  0  0
    2.8895   -1.0565   -0.1187 C   0  0  0  0  0
    5.0108   -2.2791   -0.3125 O   0  0  0  0  0
    4.2838   -3.4965   -0.4181 C   0  0  0  0  0
    0.2793   -0.7605    0.1381 H   0  0  0  0  0
    0.3536    0.7040   -0.8594 H   0  0  0  0  0
    0.3834    0.8193    0.9213 H   0  0  0  0  0
    2.4825    2.3101    0.2367 H   0  0  0  0  0
    7.0218   -0.8366   -0.2180 H   0  0  0  0  0
    8.9961    2.2242   -0.6379 H   0  0  0  0  0
    9.0526    0.4950   -0.6903 H   0  0  0  0  0
    9.3116    3.4426    1.5462 H   0  0  0  0  0
   10.4037    3.3712    3.7570 H   0  0  0  0  0
   11.0614    1.1983    4.7585 H   0  0  0  0  0
   10.6116   -0.9142    3.5387 H   0  0  0  0  0
    9.5180   -0.8642    1.3272 H   0  0  0  0  0
    2.2873   -1.9564   -0.1999 H   0  0  0  0  0
    5.0081   -4.3090   -0.5308 H   0  0  0  0  0
    3.6430   -3.4979   -1.3059 H   0  0  0  0  0
    3.7050   -3.6909    0.4907 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 19  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5 18  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  2  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 32  1  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
 21 35  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL470199

>  <PubChem CID>
16067266

>  <Formula>
C18H16O3

>  <Molecular Weight>
280.323000

>  <IUPAC Name>
3-benzyl-5-methoxy-7-methylchromen-2-one

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3)C(=C1)OC

>  <Isomeric SMILES>
CC1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3)C(=C1)OC

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

>  <InChI Key>
AOPKGUPAQXHRKK-UHFFFAOYSA-N

