NMPC 673-Bicyclo[3.1.1]heptane 2,6,6-trimethyl-,[IR-(1.α.,2.β.,5 α.)]- (22833308)
 OpenBabel01112403293D

 28 29  0  0  1  0  0  0  0  0999 V2000
   -1.2177    0.0114    1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -1.0747    0.0768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5970    1.0313    0.0144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8904   -0.0524   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   -1.3084    0.2644 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9120    1.2727    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993   -0.0237   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    0.0106    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    0.0636    2.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -2.4827   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -2.0069    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    1.9678   -0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -0.0740   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140   -0.0635   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177   -1.5802    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    1.6713    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    2.0357   -0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593    0.0007    0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588   -0.0442   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151   -0.8658    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1188    0.9066    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2413   -0.0091    0.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    0.0793    2.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548    0.9628    3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363   -0.8081    3.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533   -2.6525   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564   -3.4013   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710   -2.3079   -1.6581 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  1  0  0  0
  2 11  1  0  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
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
22833308

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

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,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+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
XOKSLPVRUOBDEW-XHNCKOQMSA-N

>  <PUBCHEM_XLOGP3_AA>
3.9

>  <PUBCHEM_EXACT_MASS>
138.140850574

>  <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>
138.140850574

>  <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  6
3  12  6
5  10  5

$$$$
