Mrv0541 08221314162D          

 13 12  0  0  0  0            999 V2000
   -0.5359    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6464    0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    1.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5359   -1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.8594    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2503   -1.6156    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2429    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  CHG  2  11   1  12  -1
M  END
> <DATABASE_ID>
DBSALT000475

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC[N+](C)(C)C1=CC([O-])=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO.ClH/c1-4-11(2,3)9-6-5-7-10(12)8-9;/h5-8H,4H2,1-3H3;1H

> <INCHI_KEY>
BXKDSDJJOVIHMX-UHFFFAOYSA-N

> <FORMULA>
C10H16ClNO

> <MOLECULAR_WEIGHT>
201.693

> <EXACT_MASS>
201.092041846

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9751485980279778

> <JCHEM_AVERAGE_POLARIZABILITY>
18.79895468377395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(ethyldimethylazaniumyl)benzen-1-olate hydrochloride

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-1.9138073278050791

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.593719906572751

> <JCHEM_PKA_STRONGEST_BASIC>
-6.093989467338673

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
72.9591

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000475

> <NAME>
Edrophonium chloride

> <DRUG_DRUGBANK_ID>
DB01010

> <DRUG_NAME>
Edrophonium

> <CAS_NUMBER>
116-38-1

> <UNII>
QO611KSM5P

$$$$