9834711
 OpenBabel05082101102D

 45 45  0  0  1  0  0  0  0  0999 V2000
    4.5981   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -2.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641    0.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 44  1  0  0  0  0
  3 16  1  0  0  0  0
  3 45  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  6  0  0  0
  5  1  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  1  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  1  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
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9834711

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
230

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADVSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAACQAAFAAADAAGAwPAOgAAAAAAAAACAAAIAABAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexoxy]-2-methyl-propane-1,2-diol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-3-[(1<I>R</I>,2<I>S</I>,5<I>R</I>)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol

>  <PUBCHEM_IUPAC_NAME>
2-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3-[(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl]oxy-propane-1,2-diol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexoxy]-2-methyl-propane-1,2-diol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H28O3/c1-10(2)12-6-5-11(3)7-13(12)17-9-14(4,16)8-15/h10-13,15-16H,5-9H2,1-4H3/t11-,12+,13-,14?/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
XCNCWOPROFTLGU-RBKKPWLPSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
244.203845

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H28O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
244.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C(C1)OCC(C)(CO)O)C(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H]([C@@H](C1)OCC(C)(CO)O)C(C)C

>  <PUBCHEM_CACTVS_TPSA>
49.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.203845

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
5  1  6
15  2  3
4  10  5
7  11  6

$$$$
