1122
  Mrv0541 02231215152D          

 36 37  0  0  0  0            999 V2000
    9.5094    3.9188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.9188    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.6813    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6813    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9370    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060   -3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1284    3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6035    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310   -3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 29  2  0  0  0  0
  4 30  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  8 18  1  0  0  0  0
  8 30  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 27  2  0  0  0  0
 20 26  1  0  0  0  0
 20 28  2  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 29 30  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
M  CHG  2   5   1   6   1
M  END
> <DATABASE_ID>
DB01122

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C28H40Cl2N4O2/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/p+2

> <INCHI_KEY>
OMHBPUNFVFNHJK-UHFFFAOYSA-P

> <FORMULA>
C28H42Cl2N4O2

> <MOLECULAR_WEIGHT>
537.565

> <EXACT_MASS>
536.268482022

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999671817752374

> <JCHEM_AVERAGE_POLARIZABILITY>
59.98382603464832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2-chlorophenyl)methyl](2-{[(2-{[(2-chlorophenyl)methyl]diethylazaniumyl}ethyl)carbamoyl]formamido}ethyl)diethylazanium

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
-3.633401447610157

> <ALOGPS_LOGS>
-8.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
17.007102776061117

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.48387307264845

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6154372428069186

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
173.5709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01122

> <SECONDARY_ACCESSION_NUMBERS>
APRD00771

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ambenonium

> <SYNONYMS>
Ambenonium; Ambenonium base; Ambenonum

> <PRODUCTS>
Mytelase

> <INTERNATIONAL_BRANDS>
Mysuran

> <SALTS>
Ambenonium chloride

$$$$