Mrv1909 01202020242D          

 42 43  0  0  0  0            999 V2000
    1.9916    0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -0.5908    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7266    0.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    0.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411   -1.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -0.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187    0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -0.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000   -1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290   -0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1653    0.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    1.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894   -0.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070   -0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0259   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274   -0.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439   -0.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -0.6326    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.5638   -0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8965   -1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2817   -0.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5245    0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6277   -1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039   -1.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3199   -1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9804   -0.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2248    1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0448   -1.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9455    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5370   -0.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451    0.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0448   -0.3452    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1466    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8589    2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8548    3.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6545    1.9645    0.0000 O   0  5  0  0  0  0  0  0  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  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
 28 30  2  0  0  0  0
 32 34  2  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 12 15  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  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
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
M  CHG  4   2   1  23   1  38  -1  42  -1
M  END
> <DATABASE_ID>
DBSALT002402

> <DATABASE_NAME>
drugbank

> <SMILES>
CC([O-])=O.CC([O-])=O.CC1=CC(N)=C2C=CC=CC2=[N+]1CCCCCCCCCC[N+]1=C(C)C=C(N)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H38N4.2C2H4O2/c1-23-21-27(31)25-15-9-11-17-29(25)33(23)19-13-7-5-3-4-6-8-14-20-34-24(2)22-28(32)26-16-10-12-18-30(26)34;2*1-2(3)4/h9-12,15-18,21-22,31-32H,3-8,13-14,19-20H2,1-2H3;2*1H3,(H,3,4)

> <INCHI_KEY>
IWYNVAJACBPVLT-UHFFFAOYSA-N

> <FORMULA>
C34H46N4O4

> <MOLECULAR_WEIGHT>
574.766

> <EXACT_MASS>
574.351905977

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0000000577157526

> <JCHEM_AVERAGE_POLARIZABILITY>
56.758217923764576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium diacetate

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
-3.5914346982768235

> <ALOGPS_LOGS>
-8.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3356156314203048

> <JCHEM_POLAR_SURFACE_AREA>
59.8

> <JCHEM_REFRACTIVITY>
146.99819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoxonium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002402

> <NAME>
Dequalinium acetate

> <DRUG_DRUGBANK_ID>
DB04209

> <DRUG_NAME>
Dequalinium

> <CAS_NUMBER>
4028-98-2

> <UNII>
P8W4UX112S

$$$$