Mrv0541 08221314512D          

 26 26  0  0  0  0            999 V2000
   -2.0987    3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    1.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2092    2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    3.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592    2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073   -1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697   -2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823   -1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842    2.5366    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7592    0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7802   -0.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7590    0.0000    0.0000 Br  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
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
M  CHG  2  22   1  26  -1
M  END
> <DATABASE_ID>
DBSALT000207

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H34NO3.BrH/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3;1H/q+1;/p-1

> <INCHI_KEY>
UKLQXHUGTKWPSR-UHFFFAOYSA-M

> <FORMULA>
C21H34BrNO3

> <MOLECULAR_WEIGHT>
428.404

> <EXACT_MASS>
427.172206606

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999707969358428

> <JCHEM_AVERAGE_POLARIZABILITY>
40.80123849407276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy]ethyl}diethylmethylazanium bromide

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
-0.19810528447174525

> <ALOGPS_LOGS>
-6.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.534558822440351

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3145839710645895

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
112.6125

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000207

> <NAME>
Oxyphenonium bromide

> <DRUG_DRUGBANK_ID>
DB00219

> <DRUG_NAME>
Oxyphenonium

> <CAS_NUMBER>
50-10-2

> <UNII>
S9421HWB3Z

$$$$