10969850
 OpenBabel05082101102D

 28 29  0  0  1  0  0  0  0  0999 V2000
    5.4490   -0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -0.0417    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3089    0.9242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5723    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -0.9074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2756    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150    0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -0.8628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289    1.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    2.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9591    1.9988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -1.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    1.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    0.6968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252   -0.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7089   -0.8956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520    0.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0050    1.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -1.2090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2590   -1.4359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859   -0.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -1.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856   -2.5264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836   -1.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  1  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  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
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10969850

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
146

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAABgAAAAAAAwYAAAAAAAAAAAAAAAGAAAAAAADwCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,5S)-2,6,6-trimethylnorpinane

>  <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,5<I>S</I>)-2,6,6-trimethylbicyclo[3.1.1]heptane

>  <PUBCHEM_IUPAC_NAME>
(1S,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,5S)-2,6,6-trimethylbicyclo[3.1.1]heptane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,5S)-2,6,6-trimethylnorpinane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18/c1-7-4-5-8-6-9(7)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8+,9+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
XOKSLPVRUOBDEW-VGMNWLOBSA-N

>  <PUBCHEM_XLOGP3_AA>
3.9

>  <PUBCHEM_EXACT_MASS>
138.140851

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2CC1C2(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.140851

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2  11  5
3  12  6
5  10  6

$$$$
