Mrv1652305261721122D          

 13 12  0  0  0  0            999 V2000
    1.7606    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187    1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4769    1.8415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    1.8415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333    1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315    2.6665    0.0000 O   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
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01456

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NCCNCCNCCN

> <INCHI_IDENTIFIER>
InChI=1S/C8H20N4O/c1-8(13)12-7-6-11-5-4-10-3-2-9/h10-11H,2-7,9H2,1H3,(H,12,13)

> <INCHI_KEY>
GMXQUOKWLVCFEG-UHFFFAOYSA-N

> <FORMULA>
C8H20N4O

> <MOLECULAR_WEIGHT>
188.275

> <EXACT_MASS>
188.16371128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
22.25804655812653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.74

> <JCHEM_LOGP>
-2.332402901000001

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.399531966908807

> <JCHEM_PKA_STRONGEST_BASIC>
9.555018103119698

> <JCHEM_POLAR_SURFACE_AREA>
79.18

> <JCHEM_REFRACTIVITY>
52.761199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-({2-[(2-aminoethyl)amino]ethyl}amino)ethyl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01456

> <NAME>
N1-acetyltriethylenetetramine

$$$$