5319482
  -OEChem-04282423182D

 37 39  0     0  0  0  0  0  0999 V2000
    6.3981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.2394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319482

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
395

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAAAAAADASAmAIyBoAABACIAqBSAAACCAAkIAAIiAEGCMgMJjaENRqCOWCk4BEIqYfKyLCOAQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methoxy-2-(2-phenylethyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-methoxy-2-(2-phenylethyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methoxy-2-(2-phenylethyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
6-methoxy-2-(2-phenylethyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methoxy-2-(2-phenylethyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methoxy-2-phenethyl-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16O3/c1-20-14-9-10-18-16(11-14)17(19)12-15(21-18)8-7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JOYYVGVYUHRBAE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
280.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
280.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)OC(=CC2=O)CCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)OC(=CC2=O)CCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
35.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.109944368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  6  8
1  9  8
10  11  8
12  16  8
13  17  8
14  18  8
15  19  8
16  17  8
18  20  8
19  20  8
6  10  8
7  14  8
7  15  8
8  11  8
8  12  8
8  9  8
9  13  8

$$$$
