89385
 OpenBabel05082101102D

 38 37  0  0  1  0  0  0  0  0999 V2000
    7.1962    0.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3660    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932   -1.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   -1.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.9221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.6709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
89385

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
175

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADUSAgAACCAAABAAIAACQCAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwNAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1-ethyl-1,5-dimethyl-hexyl) acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 3,7-dimethyloctan-3-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,7-dimethyloctan-3-yl acetate

>  <PUBCHEM_IUPAC_NAME>
3,7-dimethyloctan-3-yl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,7-dimethyloctan-3-yl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid (1-ethyl-1,5-dimethyl-hexyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h10H,6-9H2,1-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RBKRCARRXLFUGJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.8

>  <PUBCHEM_EXACT_MASS>
200.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
200.32

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(CCCC(C)C)OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(CCCC(C)C)OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3  9  3

$$$$
