110678
  -OEChem-05112408452D

 55 56  0     1  0  0  0  0  0999 V2000
    4.2690   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    5.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    3.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    4.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -5.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -6.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    5.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    6.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 52  1  0  0  0  0
  4 25  1  0  0  0  0
  4 53  1  0  0  0  0
  5 26  1  0  0  0  0
  5 54  1  0  0  0  0
  6 27  1  0  0  0  0
  6 55  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
110678

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
364

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADhSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgNNiKEMRqCeCClwBELqAeAwPAPoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]-1-methyl-ethyl]phenoxy]propane-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol

> <PUBCHEM_IUPAC_NAME>
3-[4-[2-[4-(2,3-dihydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-[2-[4-[2,3-bis(oxidanyl)propoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-[1-(4-glyceryloxyphenyl)-1-methyl-ethyl]phenoxy]propane-1,2-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28O6/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)11-22)16-5-9-20(10-6-16)27-14-18(25)12-23/h3-10,17-18,22-25H,11-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NISVZEWKUNUGQQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
376.18858861

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28O6

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C1=CC=C(C=C1)OCC(CO)O)C2=CC=C(C=C2)OCC(CO)O

> <PUBCHEM_CACTVS_TPSA>
99.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.18858861

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  20  8
19  21  8
24  3  3
25  4  3
8  12  8
8  14  8
9  13  8
9  15  8

$$$$