1486
 OpenBabel05082101102D

 19 19  0  0  0  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
    3.7320   -0.3100    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
    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
    4.5981    1.1900    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
    4.5981    2.1900    0.0000 C   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
    4.8101    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.2977    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  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1486

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
186

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAACAagkCIwDoAABgCIACDSCAICCAAgJUAIiABGC4gNJiOFMx6COCCkwBELqAeAQAAAACAAAACACAAAQAAAAQAQAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

>  <PUBCHEM_IUPAC_INCHIKEY>
OVSKIKFHRZPJSS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.8

>  <PUBCHEM_EXACT_MASS>
219.969399

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H6Cl2O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
221.03

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1Cl)Cl)OCC(=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1Cl)Cl)OCC(=O)O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.969399

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
10  12  8
6  7  8
6  8  8
7  9  8
8  10  8
9  12  8

$$$$
