92775
  -OEChem-05302104192D

 32 34  0     1  0  0  0  0  0999 V2000
    6.0682   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -0.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9343    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5449    1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463    1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6663    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    2.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    1.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1294   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -1.2850    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  9  2  0  0  0  0
  3 16  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  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 19  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92775

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
371

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIwBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWGl4BUJuYfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[3,4-bis(oxidanyl)phenyl]-7-oxidanyl-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MJBPUQUGJNAPAZ-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
272.06847348

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12O5

> <PUBCHEM_MOLECULAR_WEIGHT>
272.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC(=C(C=C3)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>
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>
10  11  8
10  14  8
11  15  8
12  16  8
13  19  8
14  18  8
15  17  8
16  20  8
17  18  8
19  20  8
6  8  5
8  12  8
8  13  8

$$$$
