19529
  -OEChem-09011814343D

 32 33  0     0  0  0  0  0  0999 V2000
   -6.1218    0.8759   -1.7066 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5277    0.6238    1.1697 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    0.2162    0.7045 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371   -0.2105   -1.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002    1.5492    0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -0.6553   -1.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -0.7018   -0.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8193   -0.4702    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603    0.7475   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -1.4578    0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -0.0094    0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    0.9779   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -1.2273    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100   -2.0800   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1351    0.3762    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5981    0.0442   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    0.1128   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611   -0.1602   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    0.6478    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4479    0.6666    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5596    0.1343   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    1.5205   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -2.4052    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.9219   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -1.9973    1.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190   -2.0764   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054   -2.3886    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -2.7967   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8432   -1.0066   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    0.9894    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2596    1.0235    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935   -0.0570   -1.2601 H   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
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 29  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
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14638

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$