Mrv1533004261507462D          

 28 29  0  0  0  0            999 V2000
   -0.8038   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183   -2.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -1.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5183   -0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038   -1.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    0.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    0.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -0.6960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071   -1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521   -1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -1.9655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    3.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6252    3.8415    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    1.3665    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472   -2.3460    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4839    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2464   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
  3 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  CHG  2  25   1  28  -1
M  END
> <DATABASE_ID>
CHEM008874

> <DATABASE_NAME>
chemdb

> <SMILES>
O[N+]([O-])=O.ClC1=CC=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15Cl3N2O.HNO3/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21;2-1(3)4/h1-9,12,18H,10-11H2;(H,2,3,4)

> <INCHI_KEY>
DDXORDQKGIZAME-UHFFFAOYSA-N

> <FORMULA>
C18H16Cl3N3O4

> <MOLECULAR_WEIGHT>
444.69

> <EXACT_MASS>
443.0206391

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
37.86700234346655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole; nitric acid

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
5.352323684

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291901775012

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
98.26279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
econazole; nitric acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Nitrate polyether polyol

> <CAS>
113236

> <SYNONYMS>
1-{2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}-1H-imidazole; nitric acid; Bismuth nitrate oxide (Bi3(NO3)O4)

$$$$