Mrv1572009151517242D          

 32 35  0  0  0  0            999 V2000
    3.8543   -2.6968    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3506    0.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -1.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930   -3.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -4.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -1.3377    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8873    3.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3987    3.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008    4.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931    5.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6207    2.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    3.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669    3.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1132    3.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    2.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    1.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791    1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090   -0.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7438   -0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409   -2.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806   -1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -2.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367   -2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389   -2.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083   -3.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105   -3.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5952   -4.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6061   -3.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1536   -5.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 30  1  0  0  0  0
  5 32  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
DB09090

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C=C(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H41BrNO4/c1-26(2)21-6-5-19(22(26)16-21)7-11-31-12-8-28(9-13-32-14-10-28)18-20-15-24(29-3)25(30-4)17-23(20)27/h15,17,19,21-22H,5-14,16,18H2,1-4H3/q+1

> <INCHI_KEY>
DDHUTBKXLWCZCO-UHFFFAOYSA-N

> <FORMULA>
C26H41BrNO4

> <MOLECULAR_WEIGHT>
511.52

> <EXACT_MASS>
510.221348

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
54.41141553575625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-(2-{6,6-dimethylbicyclo[3.1.1]heptan-2-yl}ethoxy)ethyl]morpholin-4-ium

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
0.6739481451949192

> <ALOGPS_LOGS>
-8.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.155980940979475

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8112574319782015

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
143.32219999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.42e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4-[2-(2-{6,6-dimethylbicyclo[3.1.1]heptan-2-yl}ethoxy)ethyl]morpholin-4-ium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09090

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pinaverium

> <PRODUCTS>
Dicetel; Pinaverium; Truemed Group LLC

> <INTERNATIONAL_BRANDS>
Alevian Duo; Blocafer; Delibs; Ilyang Dicetel; Nulite; Pakab; Pinar; Pinaven; Pladuet; Planex; Riginal; Spascolon; Spasmopinaver; Spastec; Sucam; Zerpyco

> <SALTS>
Pinaverium bromide

$$$$