5362567
 OpenBabel05082101102D

 53 52  0  0  1  0  0  0  0  0999 V2000
    8.0622    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0747   -2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0632    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
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  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
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 19 47  1  0  0  0  0
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 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362567

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
210

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAARAAAAAAAiAAABAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2,3-tris(1-ethoxyethoxy)propane

>  <PUBCHEM_IUPAC_CAS_NAME>
1,2,3-tris(1-ethoxyethoxy)propane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,2,3-tris(1-ethoxyethoxy)propane

>  <PUBCHEM_IUPAC_NAME>
1,2,3-tris(1-ethoxyethoxy)propane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2,3-tris(1-ethoxyethoxy)propane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2,3-tris(1-ethoxyethoxy)propane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H32O6/c1-7-16-12(4)19-10-15(21-14(6)18-9-3)11-20-13(5)17-8-2/h12-15H,7-11H2,1-6H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NSVOKCWMHBVBIU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
308.219889

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H32O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
308.41

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(C)OCC(COC(C)OCC)OC(C)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(C)OCC(COC(C)OCC)OC(C)OCC

>  <PUBCHEM_CACTVS_TPSA>
55.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.219889

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
10  13  3
11  14  3
12  15  3

$$$$
