Mrv0541 05031419232D          

 10  9  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06824

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCNCCNCCN

> <INCHI_IDENTIFIER>
InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2

> <INCHI_KEY>
VILCJCGEZXAXTO-UHFFFAOYSA-N

> <FORMULA>
C6H18N4

> <MOLECULAR_WEIGHT>
146.2339

> <EXACT_MASS>
146.153146596

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.3763137246058825

> <JCHEM_AVERAGE_POLARIZABILITY>
18.042316066910956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethyl)({2-[(2-aminoethyl)amino]ethyl})amine

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-2.1512495040000004

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.773593374574192

> <JCHEM_POLAR_SURFACE_AREA>
76.1

> <JCHEM_REFRACTIVITY>
43.31739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06824

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Triethylenetetramine

> <SYNONYMS>
TETA; Trien; Trientine

> <PRODUCTS>
Cufence; Cuprior; Cuvrior; Mar-trientine; Syprine; Trientine Hydrochloride; Trientine hydrochloride; Waymade-trientine

> <SALTS>
Trientine hydrochloride; Trientine tetrahydrochloride

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