Mrv1572004221603242D          

 24 24  0  0  0  0            999 V2000
   -0.7548    2.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    2.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972    0.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    2.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653    1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847    1.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -2.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8009   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -2.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -2.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884   -1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3884    0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741    0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    0.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1509   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6741   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0403    1.6859    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4991   -0.3766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22  6  1  0  0  0  0
 22 18  1  0  0  0  0
 23 21  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END
> <DATABASE_ID>
DBSALT001377

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].CC[N+](CC)(CC)CCC(O)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H36NO.ClH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
XJGONMZLEDGBRM-UHFFFAOYSA-M

> <FORMULA>
C21H36ClNO

> <MOLECULAR_WEIGHT>
353.98

> <EXACT_MASS>
353.2485425

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
39.18562743136941

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-cyclohexyl-3-hydroxy-3-phenylpropyl)triethylazanium chloride

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
0.2904066095282539

> <ALOGPS_LOGS>
-7.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.689009313358827

> <JCHEM_PKA_STRONGEST_BASIC>
-3.372227326336848

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
111.2226

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tridihexethyl chloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001377

> <NAME>
Tridihexethyl chloride

> <DRUG_DRUGBANK_ID>
DB00505

> <DRUG_NAME>
Tridihexethyl

> <CAS_NUMBER>
4310-35-4

> <UNII>
25YK75CYMX

$$$$