19989057
  -OEChem-10051721163D

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    2.7702    0.0418    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -0.0431   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08227

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1(C)CC(CC(C)(C)N1O)N1C(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h9,18H,5-8H2,1-4H3

> <INCHI_KEY>
ZHMZILPINCAHPK-UHFFFAOYSA-N

> <FORMULA>
C13H22N2O3

> <MOLECULAR_WEIGHT>
254.3254

> <EXACT_MASS>
254.16304258

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.4766947971200886e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
27.43974099313693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2,5-dione

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
-0.11358167766666671

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.741969540709816

> <JCHEM_PKA_STRONGEST_BASIC>
2.3942002718240043

> <JCHEM_POLAR_SURFACE_AREA>
60.85

> <JCHEM_REFRACTIVITY>
67.2131

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$