5489114
  -OEChem-10112121022D

 54 58  0     1  0  0  0  0  0999 V2000
   10.4722   -0.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645    1.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1927    2.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0799   -3.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8081   -2.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    3.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    3.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    0.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3363   -0.4307    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3324    0.5693    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.2042   -0.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1965    1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6004    0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6042   -0.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7044    1.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2081   -1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8003    0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0683   -0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7124   -0.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043   -0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0760   -2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9363   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9401   -1.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2158   -3.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3387   -1.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3300    1.1893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4108    0.4909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8067    1.1827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7092    1.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6723   -2.2394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0659    0.1960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7219   -1.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698   -0.7792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4720   -0.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7284    2.3847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712    2.3865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -0.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    2.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3438   -2.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9037   -3.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6800   -4.2394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5278   -4.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    3.9273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 45  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  1  0  0  0  0
  5 34  1  0  0  0  0
  6 25  1  0  0  0  0
  6 49  1  0  0  0  0
  7 29  2  0  0  0  0
  8 30  1  0  0  0  0
  8 53  1  0  0  0  0
  9 32  1  0  0  0  0
  9 54  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 23  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 26 29  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 31 47  1  0  0  0  0
 32 33  2  0  0  0  0
 33 48  1  0  0  0  0
 34 50  1  0  0  0  0
 34 51  1  0  0  0  0
 34 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5489114

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
772

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMECAAAAAACRUAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNNzaGNRqCeWOl4BULuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,7-dihydroxy-2-[2-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5,7-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,7-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one

> <PUBCHEM_IUPAC_NAME>
5,7-dihydroxy-2-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]chromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-(hydroxymethyl)-2-(3-methoxy-4-oxidanyl-phenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-5,7-bis(oxidanyl)chromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,7-dihydroxy-2-[2-(4-hydroxy-3-methoxy-phenyl)-3-methylol-2,3-dihydro-1,4-benzodioxin-6-yl]chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H20O9/c1-31-20-7-13(2-4-15(20)28)25-23(11-26)33-21-6-12(3-5-18(21)34-25)19-10-17(30)24-16(29)8-14(27)9-22(24)32-19/h2-10,23,25-29H,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NMICSFNNFDNGEL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
464.11073221

> <PUBCHEM_MOLECULAR_FORMULA>
C25H20O9

> <PUBCHEM_MOLECULAR_WEIGHT>
464.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC(=C3)C4=CC(=O)C5=C(C=C(C=C5O4)O)O)CO)O

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.11073221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
36

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  3
11  13  3
12  17  8
12  19  8
14  15  8
14  16  8
15  20  8
16  18  8
17  23  8
18  21  8
19  24  8
20  21  8
22  26  8
23  25  8
24  25  8
26  29  8
27  28  8
27  31  8
28  29  8
28  30  8
30  33  8
31  32  8
32  33  8
4  22  8
4  27  8

$$$$
