5353911
  -OEChem-05132410442D

 34 36  0     0  0  0  0  0  0999 V2000
    6.0290   -1.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    2.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3914    2.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    1.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    1.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594    2.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273    2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708   -0.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694   -0.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    2.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.7058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570    3.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -1.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -3.0540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9295    2.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  2  0  0  0  0
  5 15  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 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  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 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>
5353911

> <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)-8-methoxy-chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxychromen-4-one

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxychromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-hydroxyphenyl)-8-methoxy-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-chromone

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

> <PUBCHEM_IUPAC_INCHIKEY>
UYLQOGTYNFVQQX-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(C=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)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  14  8
1  8  8
11  15  8
12  16  8
13  17  8
13  18  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
7  10  8
7  12  8
7  8  8
8  11  8
9  10  8
9  14  8

$$$$