Mrv1909 08212003352D          

 29 30  0  0  0  0            999 V2000
    1.8447   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516   -0.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -0.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585   -1.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0440   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0438    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849    1.0312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    1.0313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8137   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282   -2.6813    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    0.9280    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0642    0.5155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497    1.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    0.5155    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
  9 10  1  0  0  0  0
  7  8  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
  7 18  1  0  0  0  0
  5  6  1  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
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  CHG  2  26   1  29  -1
M  END
> <DATABASE_ID>
DBSALT003000

> <DATABASE_NAME>
drugbank

> <SMILES>
O[N+]([O-])=O.ClC1=CC=C(C(CN2C=CN=C2)OCC2=C(Cl)C=CC=C2Cl)C(Cl)=C1

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

> <INCHI_KEY>
NNGQLSIGRSTLLU-UHFFFAOYSA-N

> <FORMULA>
C18H15Cl4N3O4

> <MOLECULAR_WEIGHT>
479.14

> <EXACT_MASS>
476.9816668

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.230710689977934

> <JCHEM_AVERAGE_POLARIZABILITY>
38.91777414709962

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(2,4-dichlorophenyl)-2-[(2,6-dichlorophenyl)methoxy]ethyl]-1H-imidazole; nitric acid

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
5.956368360333332

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.476978020454603

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
103.06759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003000

> <NAME>
Isoconazole nitrate

> <DRUG_DRUGBANK_ID>
DB08943

> <DRUG_NAME>
Isoconazole

> <CAS_NUMBER>
24168-96-5

> <UNII>
5AS8P3N30X

$$$$