5362595
 OpenBabel05082101102D

 42 42  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
    4.5981    1.8450    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  3  0  0  0  0  0  0  0  0  0
    6.3301    1.8450    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
    5.6762   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4650    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 15  1  0  0  0  0
  2 41  1  0  0  0  0
  3 16  1  0  0  0  0
  3 42  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 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  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 21  1  0  0  0  0
  8 22  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
 10 12  1  0  0  0  0
 10 13  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
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362595

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
194

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAACQAAFAAADAAGAwPAOgAAAAAAAAACAAAIAABAAAAAAAAAAAA==

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

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1,2-diol

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

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(5-methyl-2-propan-2-yl-cyclohexyl)oxypropane-1,2-diol

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
MDVYIGJINBYKOM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
230.188195

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H26O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
230.34

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

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

>  <PUBCHEM_CACTVS_TPSA>
49.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.188195

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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
15  2  3
4  10  3
7  11  3

$$$$
