162452
 OpenBabel05082101102D

 36 37  0  0  1  0  0  0  0  0999 V2000
    2.3100    0.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.2298    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9360   -0.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -0.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    0.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.7702    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8421   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421    0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9360    1.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4260   -1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   -0.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -1.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -1.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0511   -0.8343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529   -0.1445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -0.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -0.8124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746    1.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    1.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4529    0.6849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0511    1.3747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9288    1.9248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8855   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7297   -2.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664   -1.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927   -1.3085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098   -2.1580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9593   -1.9408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3469    1.9462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    1.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  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 11  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
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 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>
162452

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
264

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACAAAAAGgAACAAAD0SAgAACAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAQAAEwAAIAAOAwPAPgAAAAAAAAADAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,5,5-trimethyl-1,3,4,4<I>a</I>,6,7-hexahydronaphthalen-2-ol

>  <PUBCHEM_IUPAC_NAME>
2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5,5-trimethyl-1,3,4,4a,6,7-hexahydronaphthalen-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O/c1-12(2)7-4-5-10-9-13(3,14)8-6-11(10)12/h5,11,14H,4,6-9H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GPVOTKFXWGURGP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.8

>  <PUBCHEM_EXACT_MASS>
194.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC=C2C1CCC(C2)(C)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCC=C2C1CCC(C2)(C)O)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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
2  4  3

$$$$
