69797992
  -OEChem-04182421022D

 28 29  0     0  0  0  0  0  0999 V2000
    2.0000   -3.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309    2.7165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    3.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    4.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    4.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    3.5310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 28  1  0  0  0  0
  2 14  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  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  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
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69797992

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAGAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQCAmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-cyclopropylphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-cyclopropylphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-cyclopropylphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-(4-cyclopropylphenyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-cyclopropylphenyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-cyclopropylphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14O2/c13-12(14)8-3-9-1-4-10(5-2-9)11-6-7-11/h1-2,4-5,11H,3,6-8H2,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
ZJGWNTCGEUDWAT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
190.099379685

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
190.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C2=CC=C(C=C2)CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1C2=CC=C(C=C2)CCC(=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>
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>
6  7  8
6  8  8
7  10  8
8  11  8
9  10  8
9  11  8

$$$$