944
  Mrv0541 02231215072D          

 40 41  0  0  0  0            999 V2000
    9.8294   13.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    3.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440   12.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135    5.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584   15.7743    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3991    1.3365    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.1150   12.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    5.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860    8.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715    8.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860    9.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715    7.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005    9.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    7.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005   10.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    6.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1150   11.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    5.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584   14.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584   16.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0835   15.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4334   15.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    1.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440   14.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135    2.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9729   14.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    2.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440   13.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294   12.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    4.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005   12.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    4.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9729   13.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    3.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2584   13.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  1 33  1  0  0  0  0
  2 32  1  0  0  0  0
  2 34  1  0  0  0  0
  3 33  2  0  0  0  0
  4 34  2  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 17  1  0  0  0  0
  7 33  1  0  0  0  0
  7 35  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 27  2  0  0  0  0
 19 29  1  0  0  0  0
 20 28  2  0  0  0  0
 20 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 37  2  0  0  0  0
 30 38  2  0  0  0  0
 31 39  2  0  0  0  0
 32 40  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  CHG  2   5   1   6   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>
InChIKey=RWZVPVOZTJJMNU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
64.48727748756866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
556.398856172

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_FORMULA>
C32H52N4O4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-1.4187553209434927

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MASS>
556.7797

> <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>
demarcarium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00944

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Demecarium

> <BRANDS>
Humorsol; Tonilen; Tosmilen

> <SALTS>
Demecarium bromide

$$$$