5289197
  -OEChem-10051721203D

 33 33  0     1  0  0  0  0  0999 V2000
    0.4846   -1.1695    1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -1.2014   -0.1955 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466    0.3237   -0.4742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -0.0057   -0.3486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5832    1.1789    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287    1.4621    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    0.1914    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2234   -0.9572   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    0.1738   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355   -0.3647    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    1.0818   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9410    0.5757    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -1.2889   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485    0.2438   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735    2.0739    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5342    0.9798    1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    1.8428   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501    2.2412    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9796   -0.0922    1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734    0.3822   -0.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8103   -1.8706   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357   -0.7454   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704   -1.4714    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    0.9811   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410    1.0005   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    0.8220   -2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825    2.1329   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -0.1041    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    1.5823    1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0065    0.5814    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558   -1.9745    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9072   -1.6250   -1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -1.4162   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08421

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$