176970
  -OEChem-04292400332D

 42 43  0     1  0  0  0  0  0999 V2000
    2.8660   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1120   -2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520   -2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    2.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    1.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    4.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 32  1  0  0  0  0
  2  7  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
176970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAGgAACAAADFSgmAIyDoAABgCIAiDSCAACCAAgIAAIiAAGCMgNNyKEMBqCeiClwBUJqYfA4PwOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-[(2R)-2,3-dihydroxy-3-methyl-butyl]-5,7-dimethoxy-chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
8-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxy-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-[(2<I>R</I>)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one

> <PUBCHEM_IUPAC_NAME>
8-[(2R)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,7-dimethoxy-8-[(2R)-3-methyl-2,3-bis(oxidanyl)butyl]chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[(2R)-2,3-dihydroxy-3-methyl-butyl]-5,7-dimethoxy-coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-12(21-4)8-11(20-3)9-5-6-14(18)22-15(9)10/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JVCJUTNJQMKKCK-CYBMUJFWSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
308.12598835

> <PUBCHEM_MOLECULAR_FORMULA>
C16H20O6

> <PUBCHEM_MOLECULAR_WEIGHT>
308.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)([C@@H](CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)O)O

> <PUBCHEM_CACTVS_TPSA>
85.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.12598835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
8  1  6
10  13  8
10  14  8
13  15  8
14  17  8
15  16  8
15  18  8
16  17  8
18  19  8
19  20  8
3  13  8
3  20  8

$$$$
