4PN
  Mrv0541 02231216392D          

 12 13  0  0  0  0            999 V2000
    1.0134    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134   -1.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -1.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -0.1995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    1.0380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    1.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4155    1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03056

> <DATABASE_NAME>
drugbank

> <SMILES>
C1CCN(CC1)C1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2

> <INCHI_KEY>
QDVBKXJMLILLLB-UHFFFAOYSA-N

> <FORMULA>
C10H20N2

> <MOLECULAR_WEIGHT>
168.2792

> <EXACT_MASS>
168.16264865

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8514878000238049

> <JCHEM_AVERAGE_POLARIZABILITY>
20.825861547943756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4'-bipiperidine

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.6842937870000001

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.446541914529664

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
52.286500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03056

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00227

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Piperidino-Piperidine

$$$$