Mrv1572004021603542D          

 14 14  0  0  0  0            999 V2000
    1.4480   -0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240    0.7126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0360   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048    0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -0.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -1.4288    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -0.7126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4480    0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    1.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744    0.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 13  2  1  0  0  0  0
 14 10  1  0  0  0  0
 12 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08792

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2NO2/c1-12(9(14)8(10)11)6-2-4-7(13)5-3-6/h2-5,8,13H,1H3

> <INCHI_KEY>
GZZZSOOGQLOEOB-UHFFFAOYSA-N

> <FORMULA>
C9H9Cl2NO2

> <MOLECULAR_WEIGHT>
234.08

> <EXACT_MASS>
233.0010339

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
20.903445969734367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dichloro-N-(4-hydroxyphenyl)-N-methylacetamide

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.0529852579999996

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.100647895983926

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.391427527281026

> <JCHEM_PKA_STRONGEST_BASIC>
-5.943352740620747

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
55.99360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
entamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08792

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diloxanide

> <SYNONYMS>
Diloxanide

$$$$