62387
 OpenBabel05082101102D

 31 32  0  0  1  0  0  0  0  0999 V2000
    3.4188   -1.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141   -0.2256    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7363    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    0.7403    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8414   -0.8177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6131   -0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    2.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    0.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4182   -1.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2070   -0.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    0.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.0812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4659    0.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0668    0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3564   -1.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948   -1.7904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -1.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4575    2.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9057    3.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    2.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    2.6960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    2.3818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706    1.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -1.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  1  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  6  0  0  0
  7  9  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
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  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
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62387

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
234

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAAAAAADxSggAMCCAAABAAIAAAAiAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAEAAAAAAGAwPAPgAAAAAAAAACAAAIAABAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S)-1,7,7-trimethylnorbornan-2-yl] formate

>  <PUBCHEM_IUPAC_CAS_NAME>
formic acid [(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] formate

>  <PUBCHEM_IUPAC_NAME>
[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] formate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] methanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
formic acid [(2S)-1,7,7-trimethylnorbornan-2-yl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H18O2/c1-10(2)8-4-5-11(10,3)9(6-8)13-7-12/h7-9H,4-6H2,1-3H3/t8?,9-,11?/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
RDWUNORUTVEHJF-YUCVTWSNSA-N

>  <PUBCHEM_XLOGP3>
3.3

>  <PUBCHEM_EXACT_MASS>
182.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.26

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2CCC1([C@H](C2)OC=O)C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
6  1  5
3  10  3
5  9  3

$$$$
