4101
  -OEChem-10051722063D

 22 24  0     0  0  0  0  0  0999 V2000
    0.7477   -1.1141    0.6817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166   -0.5631   -1.1318 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809    1.0052   -0.5408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    0.6720    0.9908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -1.6411   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -0.1065    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607   -0.4327    1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607    0.4327   -1.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6916    0.1066   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675    1.6411    0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778   -2.1664   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7657   -2.4028   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211    0.2900    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3888   -0.5866   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617   -1.1589    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -0.0458    2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -0.0315   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3653    1.2361   -2.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722    0.9004   -0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4377   -0.6038    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    2.0890    1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    2.4802   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  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 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06799

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1N2CN3CN1CN(C2)C3

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2

> <INCHI_KEY>
VKYKSIONXSXAKP-UHFFFAOYSA-N

> <FORMULA>
C6H12N4

> <MOLECULAR_WEIGHT>
140.1863

> <EXACT_MASS>
140.106196404

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.07111169955478021

> <JCHEM_AVERAGE_POLARIZABILITY>
14.252881306614109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decane

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
0.39213385666666695

> <ALOGPS_LOGS>
0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.87696536708769

> <JCHEM_POLAR_SURFACE_AREA>
12.96

> <JCHEM_REFRACTIVITY>
36.995400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$