Mrv1909 08212003322D          

 34 36  0  0  0  0            999 V2000
   -1.7860   -0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    1.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2759    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    1.6115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707    2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966    1.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -1.2758    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5362    2.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    1.8890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152   -1.2762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297   -2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -3.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -3.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -3.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108    3.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    3.0367    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6733    3.7513    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6732    2.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
  9 12  1  0  0  0  0
 17 18  1  0  0  0  0
 22 23  2  0  0  0  0
 29 30  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  CHG  2  32   1  33  -1
M  END
> <DATABASE_ID>
DBSALT002998

> <DATABASE_NAME>
drugbank

> <SMILES>
O[N+]([O-])=O.ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC1=CC=C(SC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H20Cl2N2OS.HNO3/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20;2-1(3)4/h1-14,17,24H,15-16H2;(H,2,3,4)

> <INCHI_KEY>
FJNRUWDGCVDXLU-UHFFFAOYSA-N

> <FORMULA>
C24H21Cl2N3O4S

> <MOLECULAR_WEIGHT>
518.41

> <EXACT_MASS>
517.0629827

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.230710699470313

> <JCHEM_AVERAGE_POLARIZABILITY>
47.68026517076299

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.31

> <JCHEM_LOGP>
6.937028471333333

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.47697804368207

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
126.14210000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002998

> <NAME>
Fenticonazole nitrate

> <DRUG_DRUGBANK_ID>
DB13434

> <DRUG_NAME>
Fenticonazole

> <CAS_NUMBER>
73151-29-8

> <UNII>
8V4JGC8YRF

$$$$