70580375
  -OEChem-05072419182D

 28 29  0     1  0  0  0  0  0999 V2000
    2.8660    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7585    0.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057    0.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1807    1.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730    2.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    2.3596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  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  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70580375

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
220

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyclopropyl-2-(o-tolyl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyclopropyl-2-(2-methylphenyl)acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyclopropyl-2-(2-methylphenyl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-cyclopropyl-2-(2-methylphenyl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyclopropyl-2-(2-methylphenyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclopropyl-2-(o-tolyl)acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O2/c1-8-4-2-3-5-10(8)11(12(13)14)9-6-7-9/h2-5,9,11H,6-7H2,1H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
RHWWYUAQICSCEU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
190.099379685

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
190.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C(C2CC2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C(C2CC2)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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  14  8
13  14  8
6  8  3
7  10  8
7  9  8
9  11  8

$$$$