24177540
  -OEChem-03292509212D

 52 53  0     1  0  0  0  0  0999 V2000
    7.7331    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -0.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -6.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    5.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    6.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    6.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 39  1  0  0  0  0
  2  9  1  0  0  0  0
  2 40  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 22  1  0  0  0  0
  4 47  1  0  0  0  0
  5 24  1  0  0  0  0
  5 48  1  0  0  0  0
  6 25  1  0  0  0  0
  6 49  1  0  0  0  0
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  7  9  1  0  0  0  0
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  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
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 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
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 16 20  1  0  0  0  0
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 17 21  2  0  0  0  0
 17 42  1  0  0  0  0
 18 22  1  0  0  0  0
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 19 23  2  0  0  0  0
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 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 21 45  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24177540

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNiKGMRqAcCMlwBELuAeAwPAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3,5-dihydroxy-7-(4-hydroxy-3-methoxy-phenyl)heptyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3,5-dihydroxy-7-(4-hydroxy-3-methoxyphenyl)heptyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3,5-dihydroxy-7-(4-hydroxy-3-methoxyphenyl)heptyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[3,5-dihydroxy-7-(4-hydroxy-3-methoxyphenyl)heptyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[7-(3-methoxy-4-oxidanyl-phenyl)-3,5-bis(oxidanyl)heptyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3,5-dihydroxy-7-(4-hydroxy-3-methoxy-phenyl)heptyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)12-15(21)6-2-13-4-8-17(23)19(25)10-13/h4-5,8-11,15-16,21-25H,2-3,6-7,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RIDWNCYOYKOUAC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
362.17293854

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O6

> <PUBCHEM_MOLECULAR_WEIGHT>
362.4

> <PUBCHEM_SMILES>
COC1=C(C=CC(=C1)CCC(CC(CCC2=CC(=C(C=C2)O)O)O)O)O

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)CCC(CC(CCC2=CC(=C(C=C2)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)CCC(CC(CCC2=CC(=C(C=C2)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.17293854

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  3
14  16  8
14  17  8
15  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
9  2  3
20  24  8
21  24  8
22  25  8
23  25  8

$$$$
