3278
  -OEChem-02210610582D

 31 31  0     0  0  0  0  0  0999 V2000
    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    0.8100    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
    4.5981    3.8100    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
    3.7321    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -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
    2.8660   -0.1900    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
    4.5981   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.3100    0.0000 C   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
    3.7321   -3.6900    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
    3.7321   -1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    5.1350    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
    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
    5.2087   -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  5  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
3278

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4cMAAAAAGAAAAAAAAAAAAAAAAADAAAAAAAAABAAAAGgAAAAAIAAKgBgwADjIimAAGAIDSoAKICAICCEAkJABGQYoIJg3ICx43hTOkIDmCrQsRwKDMiIcAACDOCAEAIQAAQAQQAgBCAAAACAAAAA==

> <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-oxo-butyl)phenoxy]acetic acid

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/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)/f/h16H

> <PUBCHEM_CACTVS_XLOGP>
3.414

> <PUBCHEM_OPENEYE_MF>
C13H12Cl2O4

> <PUBCHEM_OPENEYE_MW>
303.137

> <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_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_SUBSTANCE_ID>
9197

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C06983

> <PUBCHEM_SUBSTANCE_SYNONYM>
58-54-8
C06983
Etacrynic acid
Ethacrynic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
58-54-8

> <PUBCHEM_XREF_EXT_ID>
C06983

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C06983

> <PUBCHEM_CID_ASSOCIATIONS>
3278  1

> <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  7  8
4  8  8
7  9  8
8  10  8
9  10  8

$$$$