8427
 OpenBabel05082101102D

 22 22  0  0  1  0  0  0  0  0999 V2000
    2.0000   -0.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8427

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
210

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAACBagkCIyDoAABgCIACDSCAICCAAgJUAIiAFGC4gNJiOFMx6CeCCkwBELqAeAQAAAACAAAACACAAAQAAAAQAQAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,4-dichlorophenoxy)propanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(2,4-dichlorophenoxy)propanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,4-dichlorophenoxy)propanoic acid

>  <PUBCHEM_IUPAC_NAME>
2-(2,4-dichlorophenoxy)propanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,4-bis(chloranyl)phenoxy]propanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,4-dichlorophenoxy)propionic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)

>  <PUBCHEM_IUPAC_INCHIKEY>
MZHCENGPTKEIGP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.4

>  <PUBCHEM_EXACT_MASS>
233.98505

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H8Cl2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
235.06

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
233.98505

>  <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
12  14  8
13  14  8
6  8  3
7  10  8
7  9  8
9  12  8

$$$$
