111255
 OpenBabel05082101102D

 36 37  0  0  1  0  0  0  0  0999 V2000
    4.6770   -1.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -2.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4723    0.0989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9946    2.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7312    1.0648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0996   -0.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8713   -0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7576    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2135   -0.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0991    3.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810    2.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -1.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582   -2.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9512    1.8859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316   -0.9379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764   -0.9985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653   -0.5877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5633    1.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    0.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7241    0.3782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3250    1.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -0.7066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -1.4659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124   -1.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7157    2.9772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1639    3.6586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825    3.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332    3.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146    2.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8288    1.8878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349   -0.8689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -1.3261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -3.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -2.5534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 36  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  1  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 15  1  6  0  0  0
  6  1  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  6  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111255

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
224

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAACAAADxSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAACAAAEAAADAAGAwPAPgAAAAAAAAACAAAIAABAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1S,2S,4S)-1,7,7-trimethylnorbornan-2-yl]oxyethanol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(1<I>S</I>,2<I>S</I>,4<I>S</I>)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanol

>  <PUBCHEM_IUPAC_NAME>
2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1S,2S,4S)-1,7,7-trimethylnorbornan-2-yl]oxyethanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-11(2)9-4-5-12(11,3)10(8-9)14-7-6-13/h9-10,13H,4-8H2,1-3H3/t9-,10-,12+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
IWWCSDGEIDYEJV-JBLDHEPKSA-N

>  <PUBCHEM_XLOGP3>
2.6

>  <PUBCHEM_EXACT_MASS>
198.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC1(C(C2)OCCO)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H](C1(C)C)C[C@@H]2OCCO

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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  5
3  10  5
5  15  6

$$$$
