56676308
  -OEChem-04252403022D

 34 35  0     0  0  0  0  0  0999 V2000
    4.0682    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    5.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    4.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    2.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    2.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8003    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5324    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5324    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    8.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    1.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    3.9529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6663    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    5.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5716    8.3375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4977    7.7175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246    8.5645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    7.4906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3  8  2  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56676308

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQeI7KzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-2-phenyl-chromen-4-one;methane

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-2-phenyl-1-benzopyran-4-one;methane

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-2-phenylchromen-4-one;methane

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-2-phenylchromen-4-one;methane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-bis(oxidanyl)-2-phenyl-chromen-4-one;methane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-2-phenyl-chromone;methane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O4.CH4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9;/h1-8,16-17H;1H4

> <PUBCHEM_IUPAC_INCHIKEY>
NOXYLWJSDODIMY-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
270.08920892

> <PUBCHEM_MOLECULAR_FORMULA>
C16H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
270.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C.C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C.C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.08920892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  6  8
1  7  8
10  14  8
12  13  8
13  14  8
15  17  8
16  18  8
17  19  8
18  19  8
5  10  8
5  6  8
5  8  8
6  12  8
7  11  8
8  11  8
9  15  8
9  16  8

$$$$