14135392
  -OEChem-04292400302D

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    3.4030    2.0000    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
    2.5369   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8671   -4.0000    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
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    5.1350    4.0000    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
    7.7331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7924    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.4174    0.0000 H   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
    6.6116   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0791   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4231    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0431    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  1  0  0  0  0
  2 44  1  0  0  0  0
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  3 25  1  0  0  0  0
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  4 26  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
14135392

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
393

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNiKGMRqAcCMkwBELuAfA4PwOoAADAAAIQABAAAYAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-hydroxy-1-[(4-hydroxy-3-methoxy-phenyl)methyl]ethyl]-4-(3-hydroxypropyl)-6-methoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-(3-hydroxypropyl)-6-methoxyphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-(3-hydroxypropyl)-6-methoxyphenol

> <PUBCHEM_IUPAC_NAME>
2-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-(3-hydroxypropyl)-6-methoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-6-[1-(3-methoxy-4-oxidanyl-phenyl)-3-oxidanyl-propan-2-yl]-4-(3-oxidanylpropyl)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(4-hydroxy-3-methoxy-phenyl)-1-methylol-ethyl]-4-(3-hydroxypropyl)-6-methoxy-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O6/c1-25-18-10-14(5-6-17(18)23)8-15(12-22)16-9-13(4-3-7-21)11-19(26-2)20(16)24/h5-6,9-11,15,21-24H,3-4,7-8,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QTGXBVBJDIWUBL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
362.17293854

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O6

> <PUBCHEM_MOLECULAR_WEIGHT>
362.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1O)C(CC2=CC(=C(C=C2)O)OC)CO)CCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1O)C(CC2=CC(=C(C=C2)O)OC)CO)CCCO

> <PUBCHEM_CACTVS_TPSA>
99.4

> <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>
1

> <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>
11  12  8
12  17  8
13  19  8
13  20  8
14  16  8
16  17  8
19  22  8
20  23  8
22  24  8
23  24  8
7  9  3
8  11  8
8  14  8

$$$$
