19529
  Mrv1718009011814342D          

 21 22  0  0  0  0            999 V2000
    4.5079    3.7285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.7285    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -2.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    2.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  2  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14638

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C(=O)C(Cl)Cl)C1=CC=C(OC(=O)C2=CC=CO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3

> <INCHI_KEY>
BDYYDXJSHYEDGB-UHFFFAOYSA-N

> <FORMULA>
C14H11Cl2NO4

> <MOLECULAR_WEIGHT>
328.147

> <EXACT_MASS>
327.006513259

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
30.277388287607124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,2-dichloro-N-methylacetamido)phenyl furan-2-carboxylate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.0782326363333326

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.090932097864336

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1027841461333385

> <JCHEM_POLAR_SURFACE_AREA>
59.75

> <JCHEM_REFRACTIVITY>
78.2065

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diloxanide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14638

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001813

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Diloxanide furoate

> <SYNONYMS>
2,2-dichloroacetamido-4-n-methylphenyl 2-furoate; 4-(n-methyl-2,2-dichloroacetamido)phenyl 2-furoate; Dichlofurazol; Diloxanide furoate; Diloxanidi furoas

$$$$