244949
  -OEChem-10112120532D

 39 41  0     1  0  0  0  0  0999 V2000
    6.0290   -1.0176    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
    6.0174    2.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9829    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
    6.9350   -0.5037    0.0000 C   0  0  3  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
    5.1350    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.0517    0.0000 C   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
    7.7991   -1.0071    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
    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
    2.5369   -1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726   -0.1948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459    0.4318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6029    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
    2.0000    0.7071    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
    2.8660    2.8271    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
    1.9169   -1.9829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -1.9829    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  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6 21  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
244949

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
419

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWOl4BULuQfK7PzOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-hydroxyphenyl)-5,7-dimethoxy-6-oxidanyl-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-hydroxy-2-(4-hydroxyphenyl)-5,7-dimethoxy-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16O6/c1-21-14-8-13-15(17(22-2)16(14)20)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-6,8,12,18,20H,7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MWHNXEIHKZWYAX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
316.09468823

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16O6

> <PUBCHEM_MOLECULAR_WEIGHT>
316.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OC)O

> <PUBCHEM_CACTVS_TPSA>
85.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.09468823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  17  8
12  18  8
13  15  8
14  16  8
15  16  8
17  19  8
18  20  8
19  21  8
20  21  8
7  12  3
9  11  8
9  13  8

$$$$
