5472296
 OpenBabel05082101102D

 43 44  0  0  1  0  0  0  0  0999 V2000
    3.7320    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.9330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320    0.5670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7320   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -3.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -4.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    1.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -4.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -4.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369   -1.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690   -3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -2.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -1.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -1.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    3.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    3.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5472296

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
433

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAEgAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAAD1SggAICCAAABACIAiDSCAIAAAAgAAAICAFAAAgBBBYAIQQCEAAF4AAKIAMAgAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)vinyl]oxirane-2-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-3-[(E)-2-(2,6,6-trimethyl-1-cyclohex-2-enyl)ethenyl]-2-oxiranecarboxylic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 3-methyl-3-[(<I>E</I>)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate

>  <PUBCHEM_IUPAC_NAME>
methyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]oxirane-2-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-3-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)vinyl]oxirane-2-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24O3/c1-11-7-6-9-15(2,3)12(11)8-10-16(4)13(19-16)14(17)18-5/h7-8,10,12-13H,6,9H2,1-5H3/b10-8+

>  <PUBCHEM_IUPAC_INCHIKEY>
WOCOGWMEEYJGLH-CSKARUKUSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
264.172545

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H24O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
264.36

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCCC(C1C=CC2(C(O2)C(=O)OC)C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCCC(C1/C=C/C2(C(O2)C(=O)OC)C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
38.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.172545

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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>
5  10  3
6  16  3
8  17  3

$$$$
