230920
  -OEChem-10261506482D

 29 30  0     1  0  0  0  0  0999 V2000
    2.5989   -2.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5897   -0.4083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1120    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    0.5576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8577   -1.4083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4217   -1.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577   -0.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6805   -0.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309   -1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    1.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686    1.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -1.4893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096   -1.7498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0130   -1.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870    0.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -0.8328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2718   -0.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926    0.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705   -1.9731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298   -1.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331    2.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    3.1513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    2.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    2.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    2.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462    1.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  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  1  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  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>
230920

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

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3S,4S)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanol

> <PUBCHEM_IUPAC_NAME>
(1R,3S,4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3S,4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,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-KHQFGBGNSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
154.135765

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18O

> <PUBCHEM_MOLECULAR_WEIGHT>
154.24932

> <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  5

$$$$
