439246
  -OEChem-05302104222D

 32 34  0     1  0  0  0  0  0999 V2000
    6.0682   -0.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    2.1092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -2.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.4254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -1.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449    0.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    1.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -1.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.1946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -2.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   -0.6154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -3.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    2.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -2.1154    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 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  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 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  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 20  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439246

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGCMgMJzaGNRqCeWCl4BUIuQeI7OzOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FTVWIRXFELQLPI-ZDUSSCGKSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
272.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
272.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.06847348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  13  8
12  16  8
13  17  8
14  18  8
15  19  8
16  17  8
18  20  8
19  20  8
6  8  5
8  14  8
8  15  8
9  11  8
9  12  8

$$$$
