Mrv1718001231917112D          

 40 41  0  0  0  0            999 V2000
    1.0719    1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    2.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    1.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    2.0581    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.8206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    2.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149   -0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -0.8293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -2.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -2.0668    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0715   -2.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -1.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -2.4700    0.0000 C   0  0  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  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
  7  8  2  0  0  0  0
 31 32  2  0  0  0  0
 24 34  2  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  CHG  2   9   1  33   1
M  END
> <DATABASE_ID>
DB00944

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2

> <INCHI_KEY>
RWZVPVOZTJJMNU-UHFFFAOYSA-N

> <FORMULA>
C32H52N4O4

> <MOLECULAR_WEIGHT>
556.7797

> <EXACT_MASS>
556.398856172

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
64.4086031005514

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N,N-trimethyl-3-{[methyl({10-[methyl({[3-(trimethylazaniumyl)phenoxy]carbonyl})amino]decyl})carbamoyl]oxy}anilinium

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-1.4187553209434927

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
59.080000000000005

> <JCHEM_REFRACTIVITY>
185.7105999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demecarium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00944

> <SECONDARY_ACCESSION_NUMBERS>
APRD00905

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Demecarium

> <SYNONYMS>
Demecarium; Demecarium cation; Demecarium ion

> <INTERNATIONAL_BRANDS>
Humorsol; Tonilen; Tosmilen

> <SALTS>
Demecarium bromide

$$$$