Mrv1909 09112021152D          

 25 26  0  0  0  0            999 V2000
   -0.5759    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2510    0.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759    1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3572   -0.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -0.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7996    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -1.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067    0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    1.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668    0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253    0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634    0.8270    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5729    0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -1.3472    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 11 13  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  CHG  2  19   1  25  -1
M  END
> <DATABASE_ID>
DB15827

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].CC[N+](C)(CC)CCOC(C)(C1CC2CC1C=C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H34NO.BrH/c1-5-23(4,6-2)14-15-24-22(3,20-10-8-7-9-11-20)21-17-18-12-13-19(21)16-18;/h7-13,18-19,21H,5-6,14-17H2,1-4H3;1H/q+1;/p-1

> <INCHI_KEY>
BOCNKEKVCTZYIX-UHFFFAOYSA-M

> <FORMULA>
C22H34BrNO

> <MOLECULAR_WEIGHT>
408.424

> <EXACT_MASS>
407.182378

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000000000057137

> <JCHEM_AVERAGE_POLARIZABILITY>
39.68504922921265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(1-{bicyclo[2.2.1]hept-5-en-2-yl}-1-phenylethoxy)ethyl]diethylmethylazanium bromide

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
0.1773953425282545

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.243077898898539

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
114.91900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15827

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ciclonium bromide

> <SYNONYMS>
Bromure de ciclonium; Bromuro de ciclonio; Ciclonii bromidum; Ciclonium bromide; Cyclonium bromide

$$$$