Mrv1652312081619462D          

 29 30  0  0  0  0            999 V2000
   -1.7220    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364    2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1509    2.8092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220    0.3342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930    0.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    0.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504   -0.0783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436   -1.0703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -2.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -2.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -2.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -0.9033    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -3.3783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2204   -0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6329    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6329   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954   -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
  4  8  1  0  0  0  0
  3  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 11 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  CHG  2  26   1  29  -1
M  END
> <DATABASE_ID>
DBSALT001242

> <DATABASE_NAME>
drugbank

> <SMILES>
O[N+]([O-])=O.ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=CC=C(Cl)C=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3,4)

> <INCHI_KEY>
MCCACAIVAXEFAL-UHFFFAOYSA-N

> <FORMULA>
C18H15Cl4N3O4

> <MOLECULAR_WEIGHT>
479.14

> <EXACT_MASS>
476.9816668

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
39.90494698674071

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.86

> <JCHEM_LOGP>
5.956368360333332

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291901565906

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
103.0676

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
miconazole; nitric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001242

> <NAME>
Miconazole nitrate

> <DRUG_DRUGBANK_ID>
DB01110

> <DRUG_NAME>
Miconazole

> <CAS_NUMBER>
22832-87-7

> <UNII>
VW4H1CYW1K

$$$$