3278
  -OEChem-10051719253D

 31 31  0     0  0  0  0  0  0999 V2000
    1.5998    2.3519    0.4371 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    2.5083    0.3792 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    0.0578   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    0.1053   -1.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5593   -1.3465    1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3036    0.7284    0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -0.1211   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4368   -0.8494    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -0.2549   -0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9422   -0.8591    0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469    1.0260   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472   -1.1993   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    0.0222   -0.6600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    1.0986   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8455   -1.1268   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248    0.4504    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -1.2594    1.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -0.9355    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8783   -0.3969    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192   -1.0673   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3119   -1.6792    1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -2.0976   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -1.9705   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6186    0.4052    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2170    1.2952    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2049    0.6522    2.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -1.6530    2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -1.2318    1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7221   -1.8059   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782   -1.2197    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4327   -1.0210    1.4991 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
> <DATABASE_ID>
DB00903

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AVOLMBLBETYQHX-UHFFFAOYSA-N/SDF?record_type=3d

> <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>
AVOLMBLBETYQHX-UHFFFAOYSA-N

> <FORMULA>
C13H12Cl2O4

> <MOLECULAR_WEIGHT>
303.138

> <EXACT_MASS>
302.011264286

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999373521040636

> <JCHEM_AVERAGE_POLARIZABILITY>
28.5696028533409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$