Mrv1572004221603132D          

 38 37  0  0  0  0            999 V2000
    2.9373    2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785    0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1910   -0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -1.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9219    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6364   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5083    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640   -0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9219   -1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807    1.9250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9219   -2.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    0.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    0.6875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7785   -0.9625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0794    1.5125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6351   -0.5500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.7987    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 23 13  2  0  0  0  0
 23 21  1  0  0  0  0
 24 14  2  0  0  0  0
 24 22  1  0  0  0  0
 25 15  2  0  0  0  0
 25 23  1  0  0  0  0
 26 16  2  0  0  0  0
 26 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 31 17  1  4  0  0  0
 31 27  2  0  0  0  0
 32 18  1  4  0  0  0
 32 28  2  0  0  0  0
 33  5  1  0  0  0  0
 33  6  1  0  0  0  0
 33 19  1  0  0  0  0
 33 21  1  0  0  0  0
 34  7  1  0  0  0  0
 34  8  1  0  0  0  0
 34 20  1  0  0  0  0
 34 22  1  0  0  0  0
 35 27  1  0  0  0  0
 36 28  1  0  0  0  0
M  CHG  4  33   1  34   1  35  -1  36  -1
M  END
> <DATABASE_ID>
DBSALT001309

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.CC[N+](CC)(CCN=C([O-])C([O-])=NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C28H40Cl2N4O2.2ClH/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30;;/h9-16H,5-8,17-22H2,1-4H3;2*1H

> <INCHI_KEY>
DXUUXWKFVDVHIK-UHFFFAOYSA-N

> <FORMULA>
C28H42Cl4N4O2

> <MOLECULAR_WEIGHT>
608.47

> <EXACT_MASS>
606.2061874

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.83572055326336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N,N'-bis(2-{[(2-chlorophenyl)methyl]diethylazaniumyl}ethyl)ethanedicarboximidate dihydrochloride

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
-1.9941931936101576

> <ALOGPS_LOGS>
-8.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
6.9556632684376725

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.518758621575204

> <JCHEM_PKA_STRONGEST_BASIC>
0.6338913059657053

> <JCHEM_POLAR_SURFACE_AREA>
70.84

> <JCHEM_REFRACTIVITY>
195.71499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N'-bis(2-{[(2-chlorophenyl)methyl]diethylammonio}ethyl)ethanedicarboximidate dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001309

> <NAME>
Ambenonium chloride

> <DRUG_DRUGBANK_ID>
DB01122

> <DRUG_NAME>
Ambenonium

> <CAS_NUMBER>
115-79-7

> <UNII>
51FOB87G3I

$$$$