3278
  -OEChem-04242409012D

 31 31  0     0  0  0  0  0  0999 V2000
    2.0000    1.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    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
    4.5981    3.8100    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
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    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
    4.5981   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    4.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1200    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
    5.7741    3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3100    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 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5 19  1  0  0  0  0
  5 31  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  2  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3278

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADAagmCIyDoAABgCIAqDSCAICCAAkJEAIikFGC8gNJjOFNx6COSCkwBELrYeIzKDOIAAAIQABCARAAABCAAIQCAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2,3-dichloro-4-(2-methylene-1-oxobutyl)phenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,3-bis(chloranyl)-4-(2-methylidenebutanoyl)phenoxy]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2,3-dichloro-4-(2-ethylacryloyl)phenoxy]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
AVOLMBLBETYQHX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
302.0112642

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12Cl2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
303.13

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

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

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.0112642

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11  14  8
12  15  8
13  14  8
13  15  8
7  11  8
7  12  8

$$$$
