13964549
  -OEChem-10112121042D

 37 39  0     0  0  0  0  0  0999 V2000
    6.0682   -0.2723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4597    3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712    1.5377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    3.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263    3.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435    2.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -1.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4903   -2.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -3.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1103   -3.8092    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 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  2  0  0  0  0
  5 17  1  0  0  0  0
  5 33  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 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13964549

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWOl4BULuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-5-methoxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-methoxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methoxy-2-(3-methoxy-4-oxidanyl-phenyl)-7-oxidanyl-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-5-methoxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14O6/c1-21-14-5-9(3-4-11(14)19)13-8-12(20)17-15(22-2)6-10(18)7-16(17)23-13/h3-8,18-19H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JDMXMMBASFOTIF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
314.07903816

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14O6

> <PUBCHEM_MOLECULAR_WEIGHT>
314.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC(=C(C=C3)O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC(=C(C=C3)O)OC)O

> <PUBCHEM_CACTVS_TPSA>
85.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.07903816

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

$$$$
