5362581
 OpenBabel05082101102D

 32 33  0  0  1  0  0  0  0  0999 V2000
    3.8660    0.0670    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
    2.5000    2.4330    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
    2.0000    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.9330    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
    4.2320    3.4330    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
    3.9649    1.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0301    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
    4.0200    4.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    3.3254    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
    5.4081    3.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    4.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    4.4700    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 17  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  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
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362581

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
268

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADFSgmAIyCIAABACIAiDSCAICAAAgAAAIiAFACIgJJjaAMRyCMAAl4AEKqAeIyPCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16O3/c1-4-15-12(14)11-13(3,16-11)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
RJQNJKOCFCXTHZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.3

>  <PUBCHEM_EXACT_MASS>
220.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.26

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

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

>  <PUBCHEM_CACTVS_TPSA>
38.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.109944

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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

$$$$
