Mrv1572004221604472D          

 28 29  0  0  0  0            999 V2000
    2.6273   -0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6273    1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596   -0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8383   -2.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -2.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983   -0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -1.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9128    0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451    0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306   -0.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0562    1.3794    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    1.3794    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    1.3794    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -1.7857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -1.5081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4839    0.1419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6491   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0616    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0616   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 13  1  2  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  2  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15  9  2  0  0  0  0
 16  6  1  0  0  0  0
 17  9  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22  7  1  0  0  0  0
 22 12  2  0  0  0  0
 23  8  1  0  0  0  0
 23 10  1  0  0  0  0
 23 12  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001375

> <DATABASE_NAME>
drugbank

> <SMILES>
ON(=O)=O.ClC1=CC=C(CSC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15Cl3N2S.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>
CRKGMGQUHDNAPB-UHFFFAOYSA-N

> <FORMULA>
C18H16Cl3N3O3S

> <MOLECULAR_WEIGHT>
460.75

> <EXACT_MASS>
458.9977957

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
39.958646601158854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
6.062066127666665

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.778654380309159

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
104.36659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitric acid; sulconazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001375

> <NAME>
Sulconazole nitrate

> <DRUG_DRUGBANK_ID>
DB06820

> <DRUG_NAME>
Sulconazole

> <CAS_NUMBER>
61318-91-0

> <UNII>
1T89100D5U

$$$$