16220103
 OpenBabel05082101102D

 72 70  0  0  1  0  0  0  0  0999 V2000
    6.1661    5.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    5.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321    4.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    4.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    4.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3001    5.0369    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4340    2.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.3839    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5991    9.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    9.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3312    9.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0321    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8982    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    5.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9699    5.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5121    3.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2656    8.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   10.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   10.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0355    6.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9574    1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    9.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    8.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    8.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   10.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   10.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695    4.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    4.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637   10.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0666   10.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    8.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0120    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6599    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  0  0  0  0
  2 16  1  0  0  0  0
  2 65  1  0  0  0  0
  3 20  1  0  0  0  0
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M  END
>  <PUBCHEM_COMPOUND_CID>
16220103

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
299

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAIAACQCAAAAAAAAAAAAAAAAAAAEAIAAAACQAAFAAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-acetoxynonyl acetate;nonane-1,3-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 3-acetyloxynonyl ester;nonane-1,3-diol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-acetyloxynonyl acetate;nonane-1,3-diol

>  <PUBCHEM_IUPAC_NAME>
3-acetyloxynonyl acetate;nonane-1,3-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-acetyloxynonyl ethanoate;nonane-1,3-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid 3-acetoxynonyl ester;nonane-1,3-diol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24O4.C9H20O2/c1-4-5-6-7-8-13(17-12(3)15)9-10-16-11(2)14;1-2-3-4-5-6-9(11)7-8-10/h13H,4-10H2,1-3H3;9-11H,2-8H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PZOJUYLXTFBHNU-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
404.313789

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H44O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
404.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(CCO)O.CCCCCCC(CCOC(=O)C)OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(CCO)O.CCCCCCC(CCOC(=O)C)OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
93.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.313789

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
16  2  3
9  7  3

$$$$
