5377945
  -OEChem-10112121032D

 35 37  0     0  0  0  0  0  0999 V2000
    6.3981   -0.6154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    2.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -1.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164    2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.2595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.4502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6 12  2  0  0  0  0
  7 22  1  0  0  0  0
  7 35  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 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 20 22  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5377945

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
495

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNJzaGNRqCeWOl4BULuQfK7LzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-methoxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-methoxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-hydroxyphenyl)-6-methoxy-3,5,7-tris(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-methoxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12O7/c1-22-16-9(18)6-10-11(13(16)20)12(19)14(21)15(23-10)7-2-4-8(17)5-3-7/h2-6,17-18,20-21H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OGQSUSFDBWGFFJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
316.05830272

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O7

> <PUBCHEM_MOLECULAR_WEIGHT>
316.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.05830272

> <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  10  8
1  9  8
10  13  8
11  16  8
12  13  8
14  18  8
14  19  8
15  17  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
8  11  8
8  12  8
8  9  8
9  15  8

$$$$
