10038868
  -OEChem-04282423182D

 36 37  0     0  0  0  0  0  0999 V2000
    6.8671    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4 18  1  0  0  0  0
  4 36  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10038868

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
306

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNJyKGMRqAcCElwBUJuAeA4BwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(E)-2-(3,5-dimethoxyphenyl)vinyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(<I>E</I>)-2-(3,5-dimethoxyphenyl)ethenyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(E)-2-(3,5-dimethoxyphenyl)vinyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h3-10,17-18H,1-2H3/b4-3+

> <PUBCHEM_IUPAC_INCHIKEY>
UQRBFXIUUDJHSN-ONEGZZNKSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
272.10485899

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
272.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1)C=CC2=CC(=C(C=C2)O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1)/C=C/C2=CC(=C(C=C2)O)O)OC

> <PUBCHEM_CACTVS_TPSA>
58.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
272.10485899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  13  8
11  13  8
14  16  8
15  17  8
16  18  8
17  18  8
5  7  8
5  8  8
6  14  8
6  15  8
7  11  8
8  10  8

$$$$
