70586432
  -OEChem-04242401032D

 70 67  0     1  0  0  0  0  0999 V2000
    1.4766    7.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902   11.3508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9542    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9542    6.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    6.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    5.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    5.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    4.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222   11.3508    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0882   11.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222   10.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9542   11.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562   11.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   11.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562    9.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6863   11.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    6.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    6.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    5.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    7.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    6.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5547    6.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    4.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    4.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    5.3530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    4.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    4.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7591   11.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868   12.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897   12.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    8.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342    9.7682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8328   10.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5557   10.8759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3528   10.8759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7547   12.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576   12.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188   12.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218   12.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462   10.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8192    9.5408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    9.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3763   10.8139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2232   11.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9963   11.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   11.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    6.8969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5322    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5322    7.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853    7.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    6.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682    5.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082    5.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4912    6.4669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 39  1  0  0  0  0
  2 15  1  0  0  0  0
  2 54  1  0  0  0  0
  3 19  1  0  0  0  0
  3 69  1  0  0  0  0
  4 20  1  0  0  0  0
  4 70  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
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 14 16  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
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 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
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 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70586432

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
109

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADRSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexanol;2-ethylhexan-1-ol;propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
cyclohexanol;2-ethyl-1-hexanol;2-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
cyclohexanol;2-ethylhexan-1-ol;propan-2-ol

> <PUBCHEM_IUPAC_NAME>
cyclohexanol;2-ethylhexan-1-ol;propan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexanol;2-ethylhexan-1-ol;propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexanol;2-ethylhexan-1-ol;propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H18O.C6H12O.2C3H8O/c1-3-5-6-8(4-2)7-9;7-6-4-2-1-3-5-6;2*1-3(2)4/h8-9H,3-7H2,1-2H3;6-7H,1-5H2;2*3-4H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BSWKWXITLLYZHF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
350.33960994

> <PUBCHEM_MOLECULAR_FORMULA>
C20H46O4

> <PUBCHEM_MOLECULAR_WEIGHT>
350.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(CC)CO.CC(C)O.CC(C)O.C1CCC(CC1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(CC)CO.CC(C)O.CC(C)O.C1CCC(CC1)O

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.33960994

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  3

$$$$