70432928
  -OEChem-05092421042D

 24 24  0     1  0  0  0  0  0999 V2000
    2.0000    0.0950    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
    3.7320    0.0950    0.0000 C   0  0  0  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
    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
    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
    4.5981    1.5950    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
    3.1760    2.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.0581    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
    2.3291   -1.7150    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  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70432928

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
193

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADQKAmCAyCIAAAgCIAiDSCAACAAAgBQAIiAEAAogIIDKBFxCAYAAkwAEIiAeIyOCOwAAAIAABAACAAABAAAIAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-chloro-4-methylphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-chloro-4-methylphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-(2-chloro-4-methylphenyl)propanoic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11ClO2/c1-6-3-4-8(9(11)5-6)7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
AWUIMEKCVLKZGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
198.0447573

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11ClO2

> <PUBCHEM_MOLECULAR_WEIGHT>
198.64

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C(C)C(=O)O)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C(C)C(=O)O)Cl

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.0447573

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4  6  3
5  7  8
5  8  8
7  10  8
8  11  8
9  10  8
9  11  8

$$$$