Mrv1572004221606112D          

 33 35  0  0  0  0            999 V2000
   -3.5333   -3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5288   -2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858    4.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623    4.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   -3.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646   -3.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -1.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -0.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6889    1.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -0.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4180   -1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -1.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796    0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    1.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -3.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    0.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -2.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518    1.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896   -3.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835   -2.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283    1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990   -3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    1.1904    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    0.3538    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6391    3.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    3.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -1.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    0.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5151    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 19  5  1  0  0  0  0
 19  7  1  0  0  0  0
 20 15  2  0  0  0  0
 20 18  1  0  0  0  0
 21  6  1  0  0  0  0
 21 16  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  2  0  0  0  0
 23 20  1  0  0  0  0
 24 15  1  0  0  0  0
 25 17  1  0  0  0  0
 25 24  2  0  0  0  0
 26  1  1  0  0  0  0
 26  2  1  0  0  0  0
 26 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28  8  1  0  0  0  0
 28  9  1  0  0  0  0
 28 10  1  0  0  0  0
 28 18  1  0  0  0  0
 29  3  1  0  0  0  0
 29 24  1  0  0  0  0
 30  4  1  0  0  0  0
 30 25  1  0  0  0  0
 31 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
 32 14  1  0  0  0  0
M  CHG  2  28   1  33  -1
M  END
> <DATABASE_ID>
DBSALT001130

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H41BrNO4.BrH/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;1H/q+1;/p-1

> <INCHI_KEY>
IKGXLCMLVINENI-UHFFFAOYSA-M

> <FORMULA>
C26H41Br2NO4

> <MOLECULAR_WEIGHT>
591.425

> <EXACT_MASS>
589.140235

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
54.42117891219546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <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 bromide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
0.6739481451949192

> <ALOGPS_LOGS>
-8.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.155980940979486

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8112574319782015

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
143.32219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e-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 bromide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001130

> <NAME>
Pinaverium bromide

> <DRUG_DRUGBANK_ID>
DB09090

> <DRUG_NAME>
Pinaverium

> <CAS_NUMBER>
53251-94-8

> <UNII>
7SCF54H12J

$$$$