Mrv1718010051816512D          

 16 15  0  0  0  0            999 V2000
    6.7769    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9190    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914    1.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    1.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480    1.4489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046    1.8614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2059    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9203    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    1.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3677    1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3467    2.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2059    0.6239    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
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01457

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NCCNCCNCCNC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H22N4O2/c1-9(15)13-7-5-11-3-4-12-6-8-14-10(2)16/h11-12H,3-8H2,1-2H3,(H,13,15)(H,14,16)

> <INCHI_KEY>
WJZSOPBEHMQITR-UHFFFAOYSA-N

> <FORMULA>
C10H22N4O2

> <MOLECULAR_WEIGHT>
230.312

> <EXACT_MASS>
230.174275964

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.56508255194868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-2.5135562980000006

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.37203980489995

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.93019122693228

> <JCHEM_PKA_STRONGEST_BASIC>
9.093898994222066

> <JCHEM_POLAR_SURFACE_AREA>
82.25999999999999

> <JCHEM_REFRACTIVITY>
62.205

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01457

> <NAME>
N1, N10-diacetyltriethylenetetramine

$$$$