8469
 OpenBabel05082101102D

 26 27  0  0  1  0  0  0  0  0999 V2000
    2.3660    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
    5.0981    0.4330    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
    4.2320    0.9330    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
    5.0981    2.4330    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
    5.0981    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649   -0.5935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    1.0319    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
    5.3101    1.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    2.5407    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
    5.7181    3.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    4.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781    3.4330    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 12  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 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  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 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 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
M  END
>  <PUBCHEM_COMPOUND_CID>
8469

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
209

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADBSgmAIyCIAABACIAiDSCAICAAAgAAAIiAFACIgJJjaAMRyCMAAl4AEKqAeIyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-phenyloxirane-2-carboxylate

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

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

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

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-phenyloxirane-2-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-phenyloxirane-2-carboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GOMAKLPNAAZVCJ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.7

>  <PUBCHEM_EXACT_MASS>
192.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.21

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

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

>  <PUBCHEM_CACTVS_TPSA>
38.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.078644

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

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

$$$$
