71587032
 OpenBabel05082101102D

 35 36  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
    5.0981    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.4330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -0.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5000    0.9330    0.0000 C   0  0  0  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
    4.2320    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.9330    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
    1.8894    1.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    0.3504    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
    3.1200    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    1.9330    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  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  6  0  0  0
  5  7  1  0  0  0  0
  5  8  1  6  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71587032

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
296

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAEgAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADESgmAIyCIAABACIAiDSCAICAAAgAAAIiAFACIgJJjaAMRyCMAAl4AEKqAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (2R,3S)-2-ethyl-3-methyl-3-phenyl-oxirane-2-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S)-2-ethyl-3-methyl-3-phenyl-2-oxiranecarboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (2<I>R</I>,3<I>S</I>)-2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate

>  <PUBCHEM_IUPAC_NAME>
ethyl (2R,3S)-2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (2R,3S)-2-ethyl-3-methyl-3-phenyl-oxirane-2-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S)-2-ethyl-3-methyl-3-phenyl-oxirane-2-carboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18O3/c1-4-14(12(15)16-5-2)13(3,17-14)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3/t13-,14-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
MNSJAWVIQMGRPA-KBPBESRZSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
234.125594

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H18O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
234.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C(O1)(C)C2=CC=CC=C2)C(=O)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@]1([C@](O1)(C)C2=CC=CC=C2)C(=O)OCC

>  <PUBCHEM_CACTVS_TPSA>
38.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.125594

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
11  13  8
12  14  8
13  16  8
14  16  8
4  6  5
5  8  6
7  11  8
7  12  8

$$$$
