65718
  -OEChem-10061700183D

 48 49  0     0  0  0  0  0  0999 V2000
    4.1007   -0.5598   -3.8100 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6823   -1.5251   -1.5583 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8732    1.7864    1.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130   -2.1409    0.9301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    1.3431   -1.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220    3.1985   -0.2941 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.3008    1.7608   -1.3510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -0.0166   -0.0994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2942    2.0267   -0.6508 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6599   -1.3347    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    1.1149    0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795   -1.5485    0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768    1.4755    1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478    0.2106   -1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558   -2.1115    1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -1.1846   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711   -1.9464    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -2.3104    1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -1.3835   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662   -1.0143   -2.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255    2.1314    1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497   -1.1093    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1675    2.4505    1.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    0.2016    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750   -1.3813   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4360    0.9686   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108    1.2405    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7181   -0.3423   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1370   -1.3878    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844   -2.1601   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    1.9763    0.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488    0.9137    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    2.3452    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    0.6411    2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3075   -2.4008    2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156   -0.7601   -1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217   -2.7492    2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842   -1.1143   -1.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3658   -1.8449   -2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366    3.0051    2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1295    1.2928    2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0001    2.7198    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    3.2800    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4620    1.5908    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103    0.4384    1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987   -2.4008   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0626    2.2486    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5854   -0.5915   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <DATABASE_ID>
DB13258

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$