160138
 OpenBabel05082101102D

 34 36  0  0  1  0  0  0  0  0999 V2000
    9.5966   -1.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    0.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    0.3293    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3250   -0.6104    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6977   -0.0184    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9565    0.9475    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2199    1.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0966   -0.5272    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.3555    0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896    0.2920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5401   -1.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7164   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5966   -1.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3726    1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8778    0.9403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405   -1.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    0.3956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3259    1.4455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    2.4625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6068    2.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982   -1.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9494    0.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5504    1.0273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504    0.8545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409   -1.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9699   -1.6672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415   -0.4317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -1.2111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0140   -1.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7043   -2.0038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    1.3710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    1.6683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9067   -1.9302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 33  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
160138

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
228

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMGAAAwAAAAAAAYAAAAAAAAGgAACAAADQCggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAOgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[8-(hydroxymethyl)-3-tricyclo[5.2.1.02,6]decanyl]methanol

>  <PUBCHEM_IUPAC_CAS_NAME>
[8-(hydroxymethyl)-3-tricyclo[5.2.1.02,6]decanyl]methanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[8-(hydroxymethyl)-3-tricyclo[5.2.1.0<SUP>2,6</SUP>]decanyl]methanol

>  <PUBCHEM_IUPAC_NAME>
[8-(hydroxymethyl)-3-tricyclo[5.2.1.02,6]decanyl]methanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[8-(hydroxymethyl)-3-tricyclo[5.2.1.02,6]decanyl]methanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8-methylol-3-tricyclo[5.2.1.02,6]decanyl)methanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O2/c13-5-7-1-2-10-11-4-8(12(7)10)3-9(11)6-14/h7-14H,1-6H2

>  <PUBCHEM_IUPAC_INCHIKEY>
OTLDLKLSNZMTTA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.5

>  <PUBCHEM_EXACT_MASS>
196.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2C3CC(C2C1CO)CC3CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2C3CC(C2C1CO)CC3CO

>  <PUBCHEM_CACTVS_TPSA>
40.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

>  <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>
10  14  3
3  10  3
4  11  3
5  7  3
6  9  3
8  13  3

$$$$
