6321405
 OpenBabel05082101102D

 29 30  0  0  1  0  0  0  0  0999 V2000
    5.4686   -2.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -0.6953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1510    1.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4144    0.2706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0460   -1.2874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2743   -1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880   -0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321   -1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    2.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944    1.0916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6140   -1.7321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -1.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803   -1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5823    0.2411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9737   -0.5509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215   -0.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206    0.3503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309   -1.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925   -2.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3332   -1.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    2.1829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    2.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631    2.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    2.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310    1.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    1.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -2.2477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  6  0  0  0
  5  1  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  6  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 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
M  END
>  <PUBCHEM_COMPOUND_CID>
6321405

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
185

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAACAAADxSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAACAAAIAABAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,4R)-1,7,7-trimethylnorbornan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,4<I>R</I>)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

>  <PUBCHEM_IUPAC_NAME>
(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,4R)-1,7,7-trimethylnorbornan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
DTGKSKDOIYIVQL-MRTMQBJTSA-N

>  <PUBCHEM_XLOGP3>
2.7

>  <PUBCHEM_EXACT_MASS>
154.135765

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.25

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.135765

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
5  1  5
2  9  5
4  12  6

$$$$
