103688
 OpenBabel05082101102D

 29 30  0  0  1  0  0  0  0  0999 V2000
    2.3660    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0670    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3660    0.9330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4330    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
    2.8660   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -0.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    1.5319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101    2.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    3.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    3.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    4.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781    3.9330    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  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  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>
103688

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
231

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADBSgmAIyCIAABACIAiDSCAICAAAgAAAIiAFACIgJJjaAMRyCMAAl4AEKqAeIyPCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-(p-tolyl)oxirane-2-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(4-methylphenyl)-2-oxiranecarboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-(4-methylphenyl)oxirane-2-carboxylate

>  <PUBCHEM_IUPAC_NAME>
ethyl 3-(4-methylphenyl)oxirane-2-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-(4-methylphenyl)oxirane-2-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(p-tolyl)oxirane-2-carboxylic acid ethyl ester

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

>  <PUBCHEM_IUPAC_INCHIKEY>
UMSHXRVBYUKRDF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.1

>  <PUBCHEM_EXACT_MASS>
206.094294

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
206.24

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

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

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

$$$$
