PPL
  Mrv0541 02241214052D          

 14 14  0  0  0  0            999 V2000
   -0.2730    1.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730    0.5409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9875    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    1.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    0.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415   -0.6966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704   -1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    0.8328    0.0000 H   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
  2  7  1  6  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08421

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCCN1)C(=O)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O/c1-10(2,3)12-9(13)8-6-4-5-7-11-8/h8,11H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1

> <INCHI_KEY>
BZRGONFHSWNSQA-QMMMGPOBSA-N

> <FORMULA>
C10H20N2O

> <MOLECULAR_WEIGHT>
184.2786

> <EXACT_MASS>
184.157563272

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9868508009498432

> <JCHEM_AVERAGE_POLARIZABILITY>
21.61991817703296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-tert-butylpiperidine-2-carboxamide

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.818120355666667

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.862859712612225

> <JCHEM_PKA_STRONGEST_BASIC>
8.875345297541168

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
53.1898

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08421

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE

$$$$