505
  Mrv0541 02231214442D          

 23 24  0  0  1  0            999 V2000
    1.9058    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7308    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6184   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5078   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB00505

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H36NO/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3/q+1

> <INCHI_KEY>
NPRHVSBSZMAEIN-UHFFFAOYSA-N

> <FORMULA>
C21H36NO

> <MOLECULAR_WEIGHT>
318.5166

> <EXACT_MASS>
318.279689779

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999997954024065

> <JCHEM_AVERAGE_POLARIZABILITY>
39.174040546223225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-cyclohexyl-3-hydroxy-3-phenylpropyl)triethylazanium

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
0.2904066095282539

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.689009313358829

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3722273263368483

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
111.22260000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00505

> <SECONDARY_ACCESSION_NUMBERS>
APRD00286

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Tridihexethyl

> <INTERNATIONAL_BRANDS>
Pathilon; Propethonum

> <SALTS>
Tridihexethyl chloride

$$$$