95086
 OpenBabel05082101102D

 36 37  0  0  0  0  0  0  0  0999 V2000
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  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  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95086

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
351

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyBoAABgCIAihSgAACCAAkIAAAiAEGiMgNJjKGNRqAcSMkwBELuYfK7PzOoAADAAAIQABAAAYAABCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(5-formyl-2-hydroxy-3-methoxy-phenyl)-4-hydroxy-5-methoxy-benzaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde

>  <PUBCHEM_IUPAC_NAME>
3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxybenzaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(5-methanoyl-3-methoxy-2-oxidanyl-phenyl)-5-methoxy-4-oxidanyl-benzaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(5-formyl-2-hydroxy-3-methoxy-phenyl)-4-hydroxy-5-methoxy-benzaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-8,19-20H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NSTQUZVZBUTVPY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.7

>  <PUBCHEM_EXACT_MASS>
302.079038

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H14O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
302.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C=O)OC)O)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C=O)OC)O)C=O

>  <PUBCHEM_CACTVS_TPSA>
93.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.079038

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
10  14  8
11  15  8
12  16  8
13  17  8
14  18  8
15  17  8
16  18  8
7  11  8
7  9  8
8  10  8
8  12  8
9  13  8

$$$$
