219
  Mrv0541 02231214312D          

 25 26  0  0  1  0            999 V2000
    1.9058    0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.8103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -1.3332    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7308    0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684   -2.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  1   4   1
M  END
> <DATABASE_ID>
DB00219

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[N+](C)(CC)CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H34NO3/c1-4-22(3,5-2)16-17-25-20(23)21(24,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6,8-9,12-13,19,24H,4-5,7,10-11,14-17H2,1-3H3/q+1

> <INCHI_KEY>
GFRUPHOKLBPHTQ-UHFFFAOYSA-N

> <FORMULA>
C21H34NO3

> <MOLECULAR_WEIGHT>
348.4996

> <EXACT_MASS>
348.253868959

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999707969358428

> <JCHEM_AVERAGE_POLARIZABILITY>
40.63077416405159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy]ethyl}diethylmethylazanium

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-0.19810528447174525

> <ALOGPS_LOGS>
-6.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.534558822440351

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3145839710645895

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
112.61250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00219

> <SECONDARY_ACCESSION_NUMBERS>
APRD00189

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxyphenonium

> <SYNONYMS>
Oxyphenonium cation; Oxyphenonium ion

> <INTERNATIONAL_BRANDS>
A-Spasm; Antispasmin; Antrenex; Antrenyl; Atrenex; Spasmophen

> <SALTS>
Oxyphenonium bromide

$$$$