Mrv1902 02201923412D          

 28 29  0  0  0  0            999 V2000
    3.9063   -0.2064    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4775    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -1.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656   -2.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581   -2.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919    1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -0.5362    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1919   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645   -1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -0.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0478    0.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759   -1.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -1.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063    0.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064    0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    1.2366    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064    0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002    2.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    1.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    1.2366    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6728    2.4662    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3870    2.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3820    0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 11  6  1  0  0  0  0
 12  1  2  0  0  0  0
 13  6  1  0  0  0  0
 14 15  2  0  0  0  0
 15  4  1  0  0  0  0
 16  1  1  0  0  0  0
 17 19  2  0  0  0  0
 18  3  1  0  0  0  0
 19 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21 26  2  0  0  0  0
 22 20  1  0  0  0  0
 23 17  1  0  0  0  0
 24 21  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 22  1  0  0  0  0
 28 22  2  0  0  0  0
 17  8  1  0  0  0  0
  5 14  1  0  0  0  0
 21 25  1  0  0  0  0
M  CHG  2   1   1   9  -1
M  END
> <DATABASE_ID>
DBSALT002838

> <DATABASE_NAME>
drugbank

> <SMILES>
O[N+]([O-])=O.ClC1=CC=C(COC(CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)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>
37.86817383491647

> <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>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.476978043682043

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
98.26280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-lactic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002838

> <NAME>
Econazole nitrate

> <DRUG_DRUGBANK_ID>
DB01127

> <DRUG_NAME>
Econazole

> <CAS_NUMBER>
24169-02-6

> <UNII>
H438WYN10E

$$$$