6501
 OpenBabel05082101102D

 29 30  0  0  1  0  0  0  0  0999 V2000
    3.8660   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3660    0.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649    0.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    3.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    2.8253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    2.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    3.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  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
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6501

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
245

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADFSgmAIyCIAABACIAiDSCAICAAAgAAAIiAFACIgJJjaAMRyCMAAl4AEKqAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-methyl-3-phenyl-oxirane-2-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-3-phenyl-2-oxiranecarboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-methyl-3-phenyloxirane-2-carboxylate

>  <PUBCHEM_IUPAC_NAME>
ethyl 3-methyl-3-phenyloxirane-2-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-methyl-3-phenyl-oxirane-2-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-3-phenyl-oxirane-2-carboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LQKRYVGRPXFFAV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
206.094294

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1C(O1)(C)C2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1C(O1)(C)C2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
38.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.094294

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
10  12  8
11  13  8
12  13  8
4  7  3
5  8  3
6  10  8
6  9  8
9  11  8

$$$$
