117900
  -OEChem-04292400092D

 39 41  0     0  0  0  0  0  0999 V2000
    6.3981   -1.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    2.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    2.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    1.9777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    1.9777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    3.0556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    2.8385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    1.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
117900

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAAAAAADASAmAIyBoAABACIAqBSAAICCAAkIAAIiAFGCMgMJzaENR6COWCl4BUIqQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,7-trimethoxy-2-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,5,7-trimethoxy-2-phenyl-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5,7-trimethoxy-2-phenylchromen-4-one

> <PUBCHEM_IUPAC_NAME>
3,5,7-trimethoxy-2-phenylchromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5,7-trimethoxy-2-phenyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,7-trimethoxy-2-phenyl-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16O5/c1-20-12-9-13(21-2)15-14(10-12)23-17(18(22-3)16(15)19)11-7-5-4-6-8-11/h4-10H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
CBTHKWVPSIGKMI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
312.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
312.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C(=C1)OC)C(=O)C(=C(O2)C3=CC=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C(=C1)OC)C(=O)C(=C(O2)C3=CC=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

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

$$$$
