54677783
  -OEChem-05072421382D

 56 60  0     0  0  0  0  0  0999 V2000
    4.6660   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901   -0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901   -3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962   -1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962   -2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829   -0.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829   -3.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3319   -1.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3319   -2.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  1  0  0  0  0
  3 51  1  0  0  0  0
  4 16  1  0  0  0  0
  4 52  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 19  1  0  0  0  0
 10 16  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  2  0  0  0  0
 14 38  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  2  0  0  0  0
 22 24  1  0  0  0  0
 22 28  2  0  0  0  0
 23 29  2  0  0  0  0
 24 30  2  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 31  1  0  0  0  0
 27 47  1  0  0  0  0
 28 32  1  0  0  0  0
 28 48  1  0  0  0  0
 29 33  1  0  0  0  0
 29 49  1  0  0  0  0
 30 34  1  0  0  0  0
 30 50  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 34  2  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54677783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
819

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMECAAAAAACBUAAAGgAACAAADQSAmAAyDoAABgCIAiDSCAACCAAgIAAIiAEGCMgMJzKEMRqCeiClwBEIuQeI7uiOwAAAAAAIAACAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-[(4-hydroxy-2-oxo-chromen-3-yl)-(4-isopropylphenyl)methyl]chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-[(4-hydroxy-2-oxo-1-benzopyran-3-yl)-(4-propan-2-ylphenyl)methyl]-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-ylphenyl)methyl]chromen-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-(4-propan-2-ylphenyl)methyl]chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-3-[(4-oxidanyl-2-oxidanylidene-chromen-3-yl)-(4-propan-2-ylphenyl)methyl]chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-[(4-hydroxy-2-keto-chromen-3-yl)-p-cumenyl-methyl]coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H22O6/c1-15(2)16-11-13-17(14-12-16)22(23-25(29)18-7-3-5-9-20(18)33-27(23)31)24-26(30)19-8-4-6-10-21(19)34-28(24)32/h3-15,22,29-30H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HJFQCLUSKVFGHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
454.14163842

> <PUBCHEM_MOLECULAR_FORMULA>
C28H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
454.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3OC2=O)O)C4=C(C5=CC=CC=C5OC4=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3OC2=O)O)C4=C(C5=CC=CC=C5OC4=O)O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
454.14163842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1  19  8
1  23  8
10  16  8
10  20  8
11  17  8
11  18  8
13  17  8
14  18  8
15  21  8
16  22  8
2  20  8
2  24  8
21  23  8
21  27  8
22  24  8
22  28  8
23  29  8
24  30  8
27  31  8
28  32  8
29  33  8
30  34  8
31  33  8
32  34  8
8  13  8
8  14  8
9  15  8
9  19  8

$$$$