5362566
 OpenBabel05082101102D

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    7.1962   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <PUBCHEM_COMPOUND_CID>
5362566

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
141

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACBSwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAARAAAAAAAiAAAAAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2-bis(1-ethoxyethoxy)propane

>  <PUBCHEM_IUPAC_CAS_NAME>
1,2-bis(1-ethoxyethoxy)propane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,2-bis(1-ethoxyethoxy)propane

>  <PUBCHEM_IUPAC_NAME>
1,2-bis(1-ethoxyethoxy)propane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-bis(1-ethoxyethoxy)propane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2-bis(1-ethoxyethoxy)propane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H24O4/c1-6-12-10(4)14-8-9(3)15-11(5)13-7-2/h9-11H,6-8H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
TZVJNJVDGXFMCF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
220.167459

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H24O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.31

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

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

>  <PUBCHEM_CACTVS_TPSA>
36.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.167459

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
5  8  3
7  10  3
9  11  3

$$$$
