111351
 OpenBabel05082101102D

 36 37  0  0  1  0  0  0  0  0999 V2000
    2.4226   -1.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -2.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2141    0.2673    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4730    1.2333    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7363    2.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8414   -0.3247    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4994    0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6131   -0.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8719    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131   -1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6039    0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    0.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541    2.7482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    2.3078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2734   -0.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    1.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    0.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3564   -0.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948   -1.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -0.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761   -1.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -1.6444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6500   -0.7975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2939    0.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1409    0.4144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140    1.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2748    2.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2010    2.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381   -1.9624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -2.7864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -2.4865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  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
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111351

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
392

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYIAAAAgAAAAAAAAAAAAAAAAGgAAAAAADwCAgAICCAAABACIAgDSCAAAAAAgAAAACAEAAAgIABIAAQAAAAAEgAAIgAOIyPCPgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 5-isopropenyl-1,6-dimethyl-bicyclo[2.2.1]hept-5-ene-2-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
1,6-dimethyl-5-(1-methylethenyl)-2-bicyclo[2.2.1]hept-5-enecarboxylic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 1,6-dimethyl-5-prop-1-en-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate

>  <PUBCHEM_IUPAC_NAME>
methyl 1,6-dimethyl-5-prop-1-en-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 1,6-dimethyl-5-prop-1-en-2-yl-bicyclo[2.2.1]hept-5-ene-2-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-isopropenyl-1,6-dimethyl-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20O2/c1-8(2)12-9(3)14(4)7-10(12)6-11(14)13(15)16-5/h10-11H,1,6-7H2,2-5H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QGLOTHQLJUMRHT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
220.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2CC(C1(C2)C)C(=O)OC)C(=C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2CC(C1(C2)C)C(=O)OC)C(=C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
3  10  3
4  7  3
6  11  3

$$$$
