5281666
  -OEChem-05122414212D

 34 36  0     0  0  0  0  0  0999 V2000
    6.0682   -0.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    1.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -2.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.4075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.1154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    2.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    2.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784   -2.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -3.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0184   -2.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  2  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281666

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
465

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGCMgMJzaGNRqCeWCl4BUIuQfI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,5,7-trihydroxy-2-(4-methoxyphenyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
3,5,7-trihydroxy-2-(4-methoxyphenyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methoxyphenyl)-3,5,7-tris(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,7-trihydroxy-2-(4-methoxyphenyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SQFSKOYWJBQGKQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
300.06338810

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
300.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.06338810

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  8  8
1  9  8
10  17  8
10  18  8
11  12  8
13  16  8
14  15  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
7  12  8
7  13  8
7  8  8
8  14  8
9  11  8

$$$$