11586787
 OpenBabel05082101102D

 43 43  0  0  1  0  0  0  0  0999 V2000
    4.5981   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11586787

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
250

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAICCAAABgAIAACQCAAAAAAAAAAAAAEAAAAAEBYAAAACQAAFIAAAAAGAwPAOgAAAAAAAAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-isopropyl-5-methyl-cyclohexyl) 3-hydroxybutanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxybutanoic acid (5-methyl-2-propan-2-ylcyclohexyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(5-methyl-2-propan-2-ylcyclohexyl) 3-hydroxybutanoate

>  <PUBCHEM_IUPAC_NAME>
(5-methyl-2-propan-2-ylcyclohexyl) 3-hydroxybutanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5-methyl-2-propan-2-yl-cyclohexyl) 3-oxidanylbutanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxybutyric acid (2-isopropyl-5-methyl-cyclohexyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H26O3/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)8-11(4)15/h9-13,15H,5-8H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
XSJPRWBZLUYOOI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
242.188195

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H26O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
242.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C(C1)OC(=O)CC(C)O)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(C(C1)OC(=O)CC(C)O)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
242.188195

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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  1  3
16  3  3
4  10  3
7  11  3

$$$$
