21611827
  -OEChem-04292400002D

 32 34  0     1  0  0  0  0  0999 V2000
    6.0682   -1.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4343   -1.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    1.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -1.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.7239    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9343    0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -1.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4343    0.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4343   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    0.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343   -1.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9343   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449    0.1684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    0.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.8785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1243    0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1243   -2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1243   -2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7443    0.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7443   -2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5543   -0.7239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    2.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21611827

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
379

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADASAmAAwDoAABgCIAqBSAAACCAAkIAAIiAEGCMgcJzaGNRqCeWCl4BUMuQeI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5,7-trihydroxy-2-phenyl-chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2,5,7-trihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,5,7-trihydroxy-2-phenyl-3<I>H</I>-chromen-4-one

> <PUBCHEM_IUPAC_NAME>
2,5,7-trihydroxy-2-phenyl-3H-chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5,7-tris(oxidanyl)-2-phenyl-3H-chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5,7-trihydroxy-2-phenyl-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O5/c16-10-6-11(17)14-12(18)8-15(19,20-13(14)7-10)9-4-2-1-3-5-9/h1-7,16-17,19H,8H2

> <PUBCHEM_IUPAC_INCHIKEY>
KRSTWHCNVMDXQW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
272.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
272.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=O)C2=C(C=C(C=C2OC1(C3=CC=CC=C3)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=O)C2=C(C=C(C=C2OC1(C3=CC=CC=C3)O)O)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.06847348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  17  8
13  16  8
14  18  8
15  19  8
16  17  8
18  20  8
19  20  8
6  2  3
8  14  8
8  15  8
9  11  8
9  12  8

$$$$
