Mrv1909 02042018432D          

  9  8  0  0  0  0            999 V2000
    0.0006   -0.0112    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4165   -0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866    0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -0.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2335    0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
DB08837

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[N+](CC)(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1

> <INCHI_KEY>
CBXCPBUEXACCNR-UHFFFAOYSA-N

> <FORMULA>
C8H20N

> <MOLECULAR_WEIGHT>
130.2511

> <EXACT_MASS>
130.159574645

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.315848567113353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetraethylazanium

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-2.5449353321384125

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
54.8961

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(piperazin-1-yl)-1,2-benzothiazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08837

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Tetraethylammonium

> <SALTS>
Tetraethylammonium bromide; Tetraethylammonium chloride; Tetraethylammonium hydroxide; Tetraethylammonium iodide; Tetraethylammonium phosphate

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