Mrv1909 12072015522D          

 32 31  0  0  0  0            999 V2000
   -5.6505   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323   -0.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6505    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709    0.6945    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -7.0820   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960   -0.4684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0447   -1.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0820    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709    1.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960    0.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3814   -0.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3861   -0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0925   -0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222   -0.8121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -0.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222   -1.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -0.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568    0.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -0.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    0.6945    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5469   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5469    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    0.4496    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    7.0820   -0.6097    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  7 10  1  0  0  0  0
 28 29  2  0  0  0  0
M  CHG  4   6   1  27   1  31  -1  32  -1
M  END
> <DATABASE_ID>
DBSALT003115

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].[Br-].CN(CCCCCCN(C)C(=O)OC1=CC=C[N+](C)=C1)C(=O)OC1=C[N+](C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N4O4.2BrH/c1-23-13-9-11-19(17-23)29-21(27)25(3)15-7-5-6-8-16-26(4)22(28)30-20-12-10-14-24(2)18-20;;/h9-14,17-18H,5-8,15-16H2,1-4H3;2*1H/q+2;;/p-2

> <INCHI_KEY>
GJHSNEVFXQVOHR-UHFFFAOYSA-L

> <FORMULA>
C22H32Br2N4O4

> <MOLECULAR_WEIGHT>
576.33

> <EXACT_MASS>
574.079032

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0

> <JCHEM_AVERAGE_POLARIZABILITY>
46.01567341011421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-3-{[methyl({6-[methyl({[(1-methylpyridin-1-ium-3-yl)oxy]carbonyl})amino]hexyl})carbamoyl]oxy}pyridin-1-ium dibromide

> <ALOGPS_LOGP>
-2.64

> <JCHEM_LOGP>
-5.63852000094349

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
66.84

> <JCHEM_REFRACTIVITY>
116.06099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
distigmine dibromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003115

> <NAME>
Distigmine bromide

> <DRUG_DRUGBANK_ID>
DB13694

> <DRUG_NAME>
Distigmine

> <CAS_NUMBER>
15876-67-2

> <UNII>
750F36OP6J

$$$$