Mrv1652306231722382D          

 28 29  0  0  0  0            999 V2000
    0.1744   -3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -3.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -4.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -4.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -5.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -6.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -6.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -5.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -4.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -6.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -6.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -7.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -8.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -8.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -7.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -9.1694    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6358   -9.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -9.3253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2251   -4.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -5.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -3.0889    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -3.5566    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  CHG  2  21   1  23  -1
M  END
> <DATABASE_ID>
DB13258

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOCCN(CC1=CC=C(OC2=CC=C(C=C2)[N+]([O-])=O)C=C1)C(=O)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C19H20Cl2N2O5/c1-2-27-12-11-22(19(24)18(20)21)13-14-3-7-16(8-4-14)28-17-9-5-15(6-10-17)23(25)26/h3-10,18H,2,11-13H2,1H3

> <INCHI_KEY>
QTRALMGDQMIVFF-UHFFFAOYSA-N

> <FORMULA>
C19H20Cl2N2O5

> <MOLECULAR_WEIGHT>
427.28

> <EXACT_MASS>
426.0749272

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.772129972148626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.173169067

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.681243112993425

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5727950216524884

> <JCHEM_POLAR_SURFACE_AREA>
81.91

> <JCHEM_REFRACTIVITY>
107.20109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etofamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13258

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Etofamide

> <SYNONYMS>
Etofamide

$$$$