Mrv1652306031609342D          

 26 27  0  0  0  0            999 V2000
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
 10  9  1  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  1  0  0  0  0
 20  9  1  0  0  0  0
 20 11  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 22 10  1  0  0  0  0
 23 17  2  0  0  0  0
 24 21  2  0  0  0  0
 25 21  2  0  0  0  0
 26 14  1  0  0  0  0
 26 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13512

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCN(CC1=CC=C(OC2=CC=C(C=C2)N(=O)=O)C=C1)C(=O)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H16Cl2N2O5/c18-16(19)17(23)20(9-10-22)11-12-1-5-14(6-2-12)26-15-7-3-13(4-8-15)21(24)25/h1-8,16,22H,9-11H2

> <INCHI_KEY>
ODCUSWJXZDHLKV-UHFFFAOYSA-N

> <FORMULA>
C17H16Cl2N2O5

> <MOLECULAR_WEIGHT>
399.22

> <EXACT_MASS>
398.043627

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
37.137228858168335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dichloro-N-(2-hydroxyethyl)-N-{[4-(4-nitrophenoxy)phenyl]methyl}acetamide

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.1732346086666663

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.741932019836355

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.540815806267254

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5479791344402463

> <JCHEM_POLAR_SURFACE_AREA>
95.58999999999999

> <JCHEM_REFRACTIVITY>
98.70549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clefamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13512

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clefamide

> <SYNONYMS>
Clefamide

$$$$