14604077
  -OEChem-04282423402D

 44 46  0     0  0  0  0  0  0999 V2000
    6.0290   -0.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174    2.4575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3914    2.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    1.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953    2.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6594    2.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5273    2.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708   -0.4100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694    0.3304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    2.7550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570    3.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -3.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -4.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -4.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.8871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -3.0401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4015    0.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3890    3.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 35  1  0  0  0  0
  3 14  1  0  0  0  0
  3 36  1  0  0  0  0
  4 12  2  0  0  0  0
  5 22  1  0  0  0  0
  5 43  1  0  0  0  0
  6 26  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 18  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
 23 34  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14604077

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqAcWEl4BUJuYeI7PzOIAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one

> <PUBCHEM_IUPAC_NAME>
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3,4-bis(oxidanyl)phenyl]-8-(3-methylbut-2-enyl)-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O6/c1-10(2)3-5-12-15(22)8-17(24)18-19(25)13(9-26-20(12)18)11-4-6-14(21)16(23)7-11/h3-4,6-9,21-24H,5H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WSOHPJFMARQRFD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
354.11033829

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18O6

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC(=C(C=C3)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC(=C(C=C3)O)O)C

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.11033829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  17  8
1  8  8
11  12  8
11  17  8
13  15  8
14  15  8
16  20  8
16  21  8
20  22  8
21  23  8
22  26  8
23  26  8
7  13  8
7  8  8
8  9  8
9  12  8
9  14  8

$$$$
