903
  Mrv0541 02231215052D          

 19 19  0  0  0  0            999 V2000
    1.6500    1.0808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6318    0.0000 C   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
  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
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00903

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
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)

> <INCHI_KEY>
InChIKey=AVOLMBLBETYQHX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.569602930770436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
302.011264286

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H12Cl2O4

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.655706891333333

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MASS>
303.138

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7969337828715655

> <JCHEM_PKA_STRONGEST_BASIC>
-4.96222290828044

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
72.224

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethacrynic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00903

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ethacrynic acid

> <SYNONYMS>
Etacrinic acid; Etacrynic acid; Ethacrynate; Methylenebutyrylphenoxyacetic acid

> <BRANDS>
Crinuryl; Edecril; Edecrin; Hydromedin; Reomax; Taladren

$$$$