19784130
  -OEChem-04162413452D

 24 24  0     1  0  0  0  0  0999 V2000
    2.0000   -1.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19784130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
208

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADQOAmGAyCIAAAgCIAiDSCAACAAAgBQAIiAEAAogIIDKBFxCAYAAkwAEIiAeIyOCOwAAAIAABAACAAABAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-chloro-4-(chloromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-chloro-4-(chloromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-chloro-4-(chloromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[3-chloro-4-(chloromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-chloranyl-4-(chloromethyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-chloro-4-(chloromethyl)phenyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10Cl2O2/c1-6(10(13)14)7-2-3-8(5-11)9(12)4-7/h2-4,6H,5H2,1H3,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
KFJIDWGTKYENPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
232.0057849

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10Cl2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
233.09

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.0057849

> <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  11  8
10  12  8
5  9  3
6  7  8
6  8  8
7  11  8
8  12  8

$$$$