166246
 OpenBabel05082101102D

 31 33  0  0  1  0  0  0  0  0999 V2000
    4.2380   -0.3321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543    0.9969    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3317    0.0905    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1270    1.5889    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4123    1.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858    2.5548    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6492    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -0.9056    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5259    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7847    2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -1.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472   -3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    1.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451    0.9691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    2.5253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    1.7334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718    1.9350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670    4.0698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360    3.6294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938   -1.3042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123    0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    0.6210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -0.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -0.6142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -3.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -4.0993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091   -3.7994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 28  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
166246

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
336

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAEgAAAYIAAAAgAAAAAAAAAAAAAAAAGgAAAAAADVSggAICCAAABACIACDSCAIAAAAgAAAICAFAAAgBABYAAQQCAAAFoAAKAAOIyPCOgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyl-oxirane-2-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyl-2-oxiranecarboxylic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate

>  <PUBCHEM_IUPAC_NAME>
methyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyloxirane-2-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyl-oxirane-2-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-bicyclo[2.2.1]hept-5-enyl)-3-methyl-oxirane-2-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16O3/c1-12(10(15-12)11(13)14-2)9-6-7-3-4-8(9)5-7/h3-4,7-10H,5-6H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PDYPVRXNANFCNW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.7

>  <PUBCHEM_EXACT_MASS>
208.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
208.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(O1)C(=O)OC)C2CC3CC2C=C3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(O1)C(=O)OC)C2CC3CC2C=C3

>  <PUBCHEM_CACTVS_TPSA>
38.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.109944

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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  14  3
4  7  3
5  13  3
6  9  3
8  9  3

$$$$
