24624
 OpenBabel05082101102D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24624

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
79.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACwgAMCCAAABAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAiAAABAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1,3-triethoxypropane

>  <PUBCHEM_IUPAC_CAS_NAME>
1,1,3-triethoxypropane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1,1,3-triethoxypropane

>  <PUBCHEM_IUPAC_NAME>
1,1,3-triethoxypropane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1,3-triethoxypropane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1,3-triethoxypropane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H20O3/c1-4-10-8-7-9(11-5-2)12-6-3/h9H,4-8H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LGICWIVABSMSDK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.4

>  <PUBCHEM_EXACT_MASS>
176.141244

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H20O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
176.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOCCC(OCC)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOCCC(OCC)OCC

>  <PUBCHEM_CACTVS_TPSA>
27.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.141244

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
