162002
 OpenBabel05082101102D

 44 46  0  0  1  0  0  0  0  0999 V2000
    5.3693    1.9986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0965    2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0430   -0.7554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1420   -0.3215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9195    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.4352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1499    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070   -1.7401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9440   -0.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5430    1.4352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4569   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616    1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6286   -2.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    2.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    1.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    0.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    2.2639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    0.1775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5577    0.8884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -2.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0820   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640   -0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0551   -0.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -1.3918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551   -2.1521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -2.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    0.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5531    1.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    1.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537    1.8734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947    0.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.8305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -0.3097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994   -2.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -2.8617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -1.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866    2.4788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    3.0507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166    0.9464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  6  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  1  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 23  1  1  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10  1  1  6  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 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
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162002

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
375

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAABgAYAADAAAAAGgAAAAAAD0SAgAMCCAAABAAIAAAAiAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwPAPgAAAAAAAAADAAAQAADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] formate

>  <PUBCHEM_IUPAC_CAS_NAME>
formic acid [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>R</I>,5<I>S</I>,7<I>R</I>,8<I>R</I>)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.0<SUP>1,5</SUP>]undecanyl] formate

>  <PUBCHEM_IUPAC_NAME>
[(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] formate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] methanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid [(1S,2R,5S,7R,8R)-2,6,6,8-tetramethyl-8-tricyclo[5.3.1.01,5]undecanyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26O2/c1-11-5-6-12-14(2,3)13-9-16(11,12)8-7-15(13,4)18-10-17/h10-13H,5-9H2,1-4H3/t11-,12+,13-,15-,16+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
AHZYNUWTBDLJHG-RHBQXOTJSA-N

>  <PUBCHEM_XLOGP3_AA>
4.5

>  <PUBCHEM_EXACT_MASS>
250.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
250.38

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C13CCC(C(C3)C2(C)C)(C)OC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)OC=O

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
10  1  6
3  7  5
4  19  6
6  20  5
8  16  6

$$$$
