70637110
  -OEChem-05072405332D

 28 29  0     1  0  0  0  0  0999 V2000
    2.8660    2.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2320    0.0070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7320    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -0.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -2.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309   -0.1535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.6610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8397    1.4836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -3.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  1  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  6  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70637110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
231

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADwCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyPCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R)-1-ethyl-2-phenyl-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R)-1-ethyl-2-phenyl-1-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>)-1-ethyl-2-phenylcyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R)-1-ethyl-2-phenyl-cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R)-1-ethyl-2-phenyl-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O2/c1-2-12(11(13)14)8-10(12)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,14)/t10-,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MHNILVJIEROMSM-ZYHUDNBSSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
190.099379685

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
190.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(CC1C2=CC=CC=C2)C(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
190.099379685

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
10  12  8
11  13  8
12  14  8
13  14  8
3  6  5
4  7  6
7  10  8
7  11  8

$$$$