5281811
  -OEChem-05302104262D

 34 36  0     0  0  0  0  0  0999 V2000
    6.3580   -1.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    1.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205    2.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244    1.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9884    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -1.2900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5862    1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9985   -0.5496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9860    2.6904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    0.2658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.8529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586    1.7692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  2  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 11 13  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 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 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281811

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqAcWMl4BULuYfK7PzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
OBBCRPUNCUPUOS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
300.06338810

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
300.26

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)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  15  8
1  8  8
11  13  8
12  17  8
12  18  8
13  16  8
14  16  8
17  19  8
18  20  8
19  21  8
20  21  8
7  10  8
7  11  8
7  8  8
8  14  8
9  10  8
9  15  8

$$$$
