23757226
  -OEChem-07302300142D

 35 35  0     1  0  0  0  0  0999 V2000
    3.7320    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23757226

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
223

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyBoAABgCAAiBCAAACCAAgIAAAiAAGiIgNNyKEMRqAcCIlwBULuAfA4LwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,4,5-trimethoxyphenyl)propane-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,4,5-trimethoxyphenyl)propane-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,4,5-trimethoxyphenyl)propane-1,2-diol

> <PUBCHEM_IUPAC_NAME>
1-(2,4,5-trimethoxyphenyl)propane-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,4,5-trimethoxyphenyl)propane-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-asarylpropane-1,2-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18O5/c1-7(13)12(14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-7,12-14H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZSTCCLUBWBHJMP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
242.11542367

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18O5

> <PUBCHEM_MOLECULAR_WEIGHT>
242.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C1=CC(=C(C=C1OC)OC)OC)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(C1=CC(=C(C=C1OC)OC)OC)O)O

> <PUBCHEM_CACTVS_TPSA>
68.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.11542367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6  1  3
10  12  8
12  14  8
13  14  8
8  2  3
7  10  8
7  9  8
9  13  8

$$$$
