6917582
  -OEChem-04252410352D

 38 40  0     1  0  0  0  0  0999 V2000
    8.9962   -2.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.9696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  8  3  1  6  0  0  0
  3 30  1  0  0  0  0
  4 10  2  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 26  1  0  0  0  0
 14 20  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 32  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>
6917582

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAEAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgBACAABrBSgmAIyBoAABgCIAqBSAAICCAAkIAQIiAFGCOgNNjaENRqCeWCk4BELq5fK6PyOIQABEAAIBABCAAIgABAIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R)-2-(3-bromo-4-methoxy-phenyl)-3-hydroxy-6-methoxy-chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R)-2-(3-bromo-4-methoxyphenyl)-3-hydroxy-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>R</I>)-2-(3-bromo-4-methoxyphenyl)-3-hydroxy-6-methoxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
(2R,3R)-2-(3-bromo-4-methoxyphenyl)-3-hydroxy-6-methoxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R)-2-(3-bromanyl-4-methoxy-phenyl)-6-methoxy-3-oxidanyl-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R)-2-(3-bromo-4-methoxy-phenyl)-3-hydroxy-6-methoxy-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15BrO5/c1-21-10-4-6-13-11(8-10)15(19)16(20)17(23-13)9-3-5-14(22-2)12(18)7-9/h3-8,16-17,20H,1-2H3/t16-,17+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LSFAWTODWZZGOF-DLBZAZTESA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
378.01029

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15BrO5

> <PUBCHEM_MOLECULAR_WEIGHT>
379.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)OC(C(C2=O)O)C3=CC(=C(C=C3)OC)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)OC)Br

> <PUBCHEM_CACTVS_TPSA>
65

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.01029

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  12  8
11  15  8
12  16  8
13  19  8
14  20  8
15  17  8
16  18  8
17  18  8
19  21  8
20  21  8
8  3  6
7  9  5
9  13  8
9  14  8

$$$$