5565
  -OEChem-10051722063D

 28 27  0     0  0  0  0  0  0999 V2000
   -1.8086   -0.4138   -0.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8155    0.4298    0.0078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4541    0.2713    0.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505   -0.3034    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    0.4444   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -0.4131    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    0.3796   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0264   -0.3791   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535   -0.5296   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2606    0.5139   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    1.0750   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    1.1053    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273   -1.0322    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6288   -1.0873   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -1.0274    0.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969    1.0334   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    1.0347   -0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585    1.0178    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367   -1.0317   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -1.0207    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2426   -1.2048    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532   -1.1489   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    1.1788    0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    1.1437   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    0.8275    0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2716   -0.3363    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4743   -0.8705    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2762    0.2929    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06824

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VILCJCGEZXAXTO-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$