Mrv1909 03072017052D          

 17 18  0  0  0  0            999 V2000
   -1.9201    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666   -0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057    1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9201    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272    0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6272   -0.5127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   -0.9569    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.6521   -1.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  6  3  1  0  0  0  0
  1  8  1  0  0  0  0
  8  2  1  0  0  0  0
  7  3  1  0  0  0  0
  5  7  1  0  0  0  0
  7  2  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  4  8  1  0  0  0  0
 10  9  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  4  0  0  0
 12 17  1  4  0  0  0
M  CHG  2   7   1  15  -1
M  END
> <DATABASE_ID>
DB14198

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].[H]C(Cl)=C([H])C[N+]12CN3CN(CN(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1

> <INCHI_KEY>
UKHVLWKBNNSRRR-UHFFFAOYSA-M

> <FORMULA>
C9H16Cl2N4

> <MOLECULAR_WEIGHT>
251.156

> <EXACT_MASS>
250.075201946

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0005087696585682

> <JCHEM_AVERAGE_POLARIZABILITY>
21.778450313541274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3-chloroprop-2-en-1-yl)-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium chloride

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-2.7217554094717453

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
3.6985706461557832

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
66.8733

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lugol's iodine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14198

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Quaternium-15

> <SYNONYMS>
1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride; 3,5,7-Triaza-1-azoniaadamantane, 1-(3-chloroallyl)-, chloride; 3,5,7-Triaza-1-azoniatricyclo(3.3.1.13,7)decane, 1-(3-chloro-2-propen-1-yl)-, chloride (1:1); Methenamine 3-chloroallylochloride; N-(3-Chloroallyl)hexaminium chloride; Quaternium 15

> <PRODUCTS>
T.R.U.E. Test Thin-Layer Rapid Use Patch Test

$$$$