5281614
 Wcorina  10100417253D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 31 33  0     0  0  0  0  0  0999 V2000
   -0.0161    1.3390   -0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -2.0788    0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -0.6410    0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1776    5.5521   -0.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018   -0.6428    1.7215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8722   -2.7762    0.0241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    1.4381   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    2.0757   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -0.7314    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624   -0.7190    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   -0.0345    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401    2.1927   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    3.4616   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3039   -0.3380    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -1.8125   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    4.1963   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694    3.5559   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039   -1.0228    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6777   -2.4907   -0.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917   -2.1034    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    1.7005   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    3.9654   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569    0.4991    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -2.1160   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    4.1407   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8291   -3.3259   -1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025   -2.4931    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    5.9735    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1040    0.0143    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281   -2.4240   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281614

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADASAmAAwBoAABgCIAqBSAAICCAAkIAAIiAFGiMgNJzaGNRqCeWGl4BUJuYfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chromen-4-one

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

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dihydroxyphenyl)-3,7-dihydroxychromen-4-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chromone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H

> <PUBCHEM_IUPAC_INCHIKEY>
XHEFDIBZLJXQHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
286.047738

> <PUBCHEM_MOLECULAR_FORMULA>
C15H10O6

> <PUBCHEM_MOLECULAR_WEIGHT>
286.2363

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.047738

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
211

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  7  8
1  9  8
10  15  8
10  16  8
11  12  8
13  18  8
14  17  8
15  19  8
16  20  8
17  18  8
19  21  8
20  21  8
7  11  8
8  12  8
8  13  8
8  9  8
9  14  8

$$$$