Mrv1572004221604462D          

 29 30  0  0  0  0            999 V2000
    3.4081    0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4081   -0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076   -0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932   -1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787   -0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3076   -1.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642   -0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0574    2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2505    1.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932   -0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502   -0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792   -0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366   -1.8027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2647    1.0848    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6936   -1.3902    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699    1.3624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1642    1.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647   -0.5652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 11 10  2  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 12  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  2  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 10  1  0  0  0  0
 23 13  2  0  0  0  0
 24 11  1  0  0  0  0
 24 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 16  1  0  0  0  0
 25 19  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001012

> <DATABASE_NAME>
drugbank

> <SMILES>
ON(=O)=O.ClC1=CC=C(CCC(CN2C=CN=C2)SC2=C(Cl)C=CC=C2Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17Cl3N2S.HNO3/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22;2-1(3)4/h1-5,7-8,10-11,13,16H,6,9,12H2;(H,2,3,4)

> <INCHI_KEY>
ZHPWRQIPPNZNML-UHFFFAOYSA-N

> <FORMULA>
C19H18Cl3N3O3S

> <MOLECULAR_WEIGHT>
474.78

> <EXACT_MASS>
473.0134457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
41.14326161700454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[4-(4-chlorophenyl)-2-[(2,6-dichlorophenyl)sulfanyl]butyl]-1H-imidazole; nitric acid

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
6.552484297333333

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.7811216992495575

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
108.98599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butoconazole; nitric acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001012

> <NAME>
Butoconazole nitrate

> <DRUG_DRUGBANK_ID>
DB00639

> <DRUG_NAME>
Butoconazole

> <CAS_NUMBER>
64872-77-1

> <UNII>
4805237NP5

$$$$