18955245
 OpenBabel05082101102D

 42 43  0  0  1  0  0  0  0  0999 V2000
    5.4553   -1.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -3.1871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506    0.2981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7728    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5094    1.2640    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8779   -0.2939    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6495   -0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9084    0.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9918   -0.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773    3.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8592    2.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -2.1937    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0403   -2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100   -3.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4954    0.6442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3098   -0.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4546   -0.7993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2435   -0.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3416    1.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023    0.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1033    1.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3929   -0.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8313   -1.2667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5906   -0.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939    3.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    3.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2607    3.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    3.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928    2.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6071    2.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5131   -0.6697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -1.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744   -2.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943   -1.6632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -2.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022   -3.3684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9656   -3.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -2.6572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 42  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  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 14  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 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  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
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18955245

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
262

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAACAAADxSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAACQAAFAAAAAAGAwPAPgAAAAAAAAACAAAIAABAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-3-(1,7,7-trimethylnorbornan-2-yl)oxy-propan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]-1-propanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-1-ol

>  <PUBCHEM_IUPAC_NAME>
2-methyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-bornyloxy)-2-methyl-propan-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H26O2/c1-10(8-15)9-16-12-7-11-5-6-14(12,4)13(11,2)3/h10-12,15H,5-9H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YCOHHRPARVZBHK-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.4

>  <PUBCHEM_EXACT_MASS>
226.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
226.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CO)COC1CC2CCC1(C2(C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CO)COC1CC2CCC1(C2(C)C)C

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.19328

>  <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>
6  1  3
14  16  3
3  10  3
5  9  3

$$$$
