57189960
  -OEChem-05082405362D

 27 27  0     1  0  0  0  0  0999 V2000
    2.0000   -1.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  2  0  0  0  0
  8 19  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
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  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>
57189960

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
206

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADQKAmCAyCIAAAgCIAiDSCAACAAAgBQAIiAEAAogIIDKBFxCAYAAkwAEIiAeIyOCOwAAAIAABAACAAABAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-chloro-4-methyl-phenyl)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-chloro-4-methylphenyl)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-chloro-4-methylphenyl)butanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(3-chloro-4-methylphenyl)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-chloranyl-4-methyl-phenyl)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-chloro-4-methyl-phenyl)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13ClO2/c1-3-9(11(13)14)8-5-4-7(2)10(12)6-8/h4-6,9H,3H2,1-2H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
DWNWJCULJBXWBG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
212.0604073

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
212.67

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=CC(=C(C=C1)C)Cl)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=CC(=C(C=C1)C)Cl)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.0604073

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

$$$$