1010
  Mrv0541 02231215102D          

 12 12  0  0  0  0            999 V2000
    1.6500   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.8745    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0791    1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB01010

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
VWLHWLSRQJQWRG-UHFFFAOYSA-O

> <FORMULA>
C10H16NO

> <MOLECULAR_WEIGHT>
166.2401

> <EXACT_MASS>
166.123189139

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9751485980279778

> <JCHEM_AVERAGE_POLARIZABILITY>
19.147305361939644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-ethyl-3-hydroxy-N,N-dimethylanilinium

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-1.9138073278050791

> <ALOGPS_LOGS>
-3.62

> <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>
20.23

> <JCHEM_REFRACTIVITY>
62.4088

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01010

> <SECONDARY_ACCESSION_NUMBERS>
APRD00944

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Edrophonium

> <SYNONYMS>
(3-hydroxyphenyl)dimethylethylammonium; 3-hydroxy-N,N-dimethyl-N-ethylanilinium; Edrophonium cation; Edrophonium ion; Ethyl-(3-hydroxy-phenyl)-dimethyl-ammonium; N-ethyl-3-hydroxy-N,N-dimethylanilinium; N-ethyl-3-hydroxy-N,N-dimethylbenzenaminium

> <PRODUCTS>
Enlon; Enlon 10mg/ml; Enlon Liq IV 10mg/ml; Enlon Plus; Enlon-Plus; Tensilon

> <INTERNATIONAL_BRANDS>
Antirex; Reversol

> <SALTS>
Edrophonium bromide; Edrophonium chloride

$$$$